Hmdb loader

Showing metabocard for (1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione (HMDB0242335)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-29 23:37:52 UTC
Update Date2021-09-26 22:48:56 UTC
HMDB IDHMDB0242335
Secondary Accession NumbersNone
Metabolite Identification
Common Name(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione
Description(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on (1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). (1r,4r,4'r,5s,5's,6r,6's,7r,9r,11r,12r,13s,14s)-12-[(3r,4s,6r)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242335 ((1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione)


  Mrv1533004161515202D          

 52 55  0  0  0  0            999 V2000
    2.0024    2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0889    0.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7375    2.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9428    0.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6619    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
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3D MOL for HMDB0242335 ((1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione)

HMDB0242627
     RDKit          3D
Erythromycin E
117120  0  0  0  0  0  0  0  0999 V2000
   -3.7322   -1.6230   -2.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -1.9745   -2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -2.3035   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -1.3393   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -0.2105   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733   -0.0044    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    1.0755   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    1.7064   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    2.9005   -1.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    3.2063   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    4.2426   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    5.5096   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915    6.5810   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    5.1532    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    6.1865    1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    5.9909   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    6.0727   -1.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    4.9098    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    4.6697   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    3.7791    0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    2.1726   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    0.9671   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    0.4499    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    1.5917    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.5488    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    0.0411    1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    0.0106   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    1.3438   -0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025    1.4789   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    2.5751   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    0.2311   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -0.2845   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -1.4509   -1.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808   -1.0998   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778   -1.9044    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -0.6792    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -0.4237    1.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201   -1.6806    2.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -1.1572    3.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0023   -2.0273    2.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -2.8023    1.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -4.1825    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -4.4838    3.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -4.5242    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -4.5679    2.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -4.8016   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -6.2323   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085   -4.8054   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -5.7508    0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1072   -3.5975   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9257   -3.4224    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767   -3.7835   -1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5687   -1.4306   -2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0859   -2.4072   -3.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6256   -0.7039   -3.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -2.8813   -2.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -1.1833   -2.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267   -2.4809   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1838    1.6980    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7852    0.9718   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512    1.7407   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    4.5280   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    3.9024   -1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1692    6.6304   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    7.5635   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    6.4136   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    6.9651    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4695    5.7796    2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    6.6079    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    6.9753    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    6.7393   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    5.3170    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8518    5.5421   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    3.7905    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    4.6577   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.2456   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    0.0149    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    2.4953    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    1.3382    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    1.8298    2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -0.9077   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.4821   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2547    2.3880   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    2.5319   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.5588   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    0.4784   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    0.5054   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -0.0833   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433   -1.1971   -3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142   -1.8277   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836   -1.0286    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612   -2.4004   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -2.6159    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -1.7707    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -1.2194    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.7251    3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.4361    3.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -1.9520    4.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -1.5913    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -2.6929    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -2.6800    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -4.8587    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -4.0804    3.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -4.1537    3.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -5.5965    3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -4.1983   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -6.2115   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -6.8161    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -6.7452   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -5.3037   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -6.5436    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402   -2.9833    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -2.7042    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -4.3537    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780   -4.3810   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
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 47110  1  0
 47111  1  0
 48112  1  0
 49113  1  0
 51114  1  0
 51115  1  0
 51116  1  0
 52117  1  0
M  END
Download

3D SDF for HMDB0242335 ((1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione)


  Mrv1533004161515202D          

 52 55  0  0  0  0            999 V2000
    2.0024    2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105    2.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0889    0.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375    2.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    0.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428    0.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861    0.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4130    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542    1.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580    1.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563   -0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914   -0.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644   -1.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293   -0.6556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -0.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -1.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -1.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -2.7527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023   -3.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -4.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   -3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -2.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483   -4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3916   -4.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132   -3.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -2.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -2.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7916   -1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -2.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565   -1.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -1.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7218   -0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051   -0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -0.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    0.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 18 20  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242335

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3

> <INCHI_KEY>
PRUSTPADOGZAML-UHFFFAOYSA-N

> <FORMULA>
C37H65NO14

> <MOLECULAR_WEIGHT>
747.92

> <EXACT_MASS>
747.440505777

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
80.29829749695593

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-ethyl-5',8,9,14-tetrahydroxy-4'-methoxy-4',6',8,10,12,14,16-heptamethyl-tetradecahydrospiro[[1,3]dioxino[5,4-c]oxacyclotetradecane-2,2'-oxane]-5,11-dione

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.0681918600000024

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.905540802891569

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.436358854028885

> <JCHEM_PKA_STRONGEST_BASIC>
8.380974578962906

> <JCHEM_POLAR_SURFACE_AREA>
203.14

> <JCHEM_REFRACTIVITY>
186.65150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-ethyl-5',8,9,14-tetrahydroxy-4'-methoxy-4',6',8,10,12,14,16-heptamethyl-decahydrospiro[[1,3]dioxino[5,4-c]oxacyclotetradecane-2,2'-oxane]-5,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0242335 ((1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione)

HMDB0242627
     RDKit          3D
Erythromycin E
117120  0  0  0  0  0  0  0  0999 V2000
   -3.7322   -1.6230   -2.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -1.9745   -2.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -2.3035   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -1.3393   -0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5271   -0.2105   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733   -0.0044    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    1.0755   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    1.7064   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139    2.9005   -1.5529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    3.2063   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    4.2426   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    5.5096   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915    6.5810   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168    5.1532    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261    6.1865    1.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    5.9909   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    6.0727   -1.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    4.9098    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    4.6697   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1204    3.7791    0.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    2.1726   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    0.9671   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    0.4499    1.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    1.5917    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3995   -0.5488    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514    0.0411    1.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741    0.0106   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    1.3438   -0.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025    1.4789   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    2.5751   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382    0.2311   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606   -0.2845   -0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5510   -1.4509   -1.0088 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5808   -1.0998   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1778   -1.9044    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -0.6792    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1572   -0.4237    1.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0023   -2.0273    2.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6892   -4.1825    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -4.4838    3.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -4.5242    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -4.5679    2.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -4.8016   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3825   -6.2323   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085   -4.8054   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -5.7508    0.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0767   -3.7835   -1.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7852    0.9718   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2512    1.7407   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    4.5280   -2.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1692    6.6304   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    7.5635   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4695    5.7796    2.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918    6.6079    2.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1453    6.9753    0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248    6.7393   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    5.3170    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8518    5.5421   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6589    3.7905    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    4.6577   -1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.2456   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378    0.0149    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    2.4953    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9603    1.3382    2.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432    1.8298    2.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -0.9077   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799   -0.4821   -0.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097    1.7795   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991    3.5765   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    2.3880   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    2.5319   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.5588   -2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    0.4784   -2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4206    0.5054   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257   -0.0833   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433   -1.1971   -3.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142   -1.8277   -1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3836   -1.0286    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1612   -2.4004   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -2.6159    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068   -1.7707    0.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -1.2194    2.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9340   -0.7251    3.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.4361    3.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -1.9520    4.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -1.5913    3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -2.6929    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -2.6800    0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -4.8587    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0319   -4.0804    3.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -4.1537    3.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799   -5.5965    3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734   -4.1983   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057   -6.2115   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -6.8161    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -6.7452   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2827   -5.3037   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -6.5436    0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402   -2.9833    0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -2.7042    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291   -4.3537    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7780   -4.3810   -1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0242335 ((1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       3.738   4.648   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.446   3.809   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.527   2.271   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.899   1.572   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.191   2.411   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.110   3.949   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.563   1.712   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.854   2.551   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.227   1.852   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.307   0.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.599   1.153   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.971   0.454   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.500   0.266   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.421   1.927   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.922   2.273   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.052  -1.084   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.424  -1.783   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.760  -1.923   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.841  -3.461   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.388  -1.224   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.016  -0.525   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.644   0.174   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.352  -0.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.980   0.034   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.433  -2.202   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.805  -2.902   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.886  -4.439   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.258  -5.138   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.339  -6.676   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.711  -7.375   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.047  -7.515   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.675  -6.816   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.594  -5.278   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.222  -4.579   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       4.384  -7.655   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       4.464  -9.193   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.011  -6.956   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.141  -3.041   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.192  -4.168   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.215  -4.271   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.769  -2.342   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.478  -3.181   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.558  -4.719   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.105  -2.482   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.186  -3.321   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.025  -0.944   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.347  -0.245   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.316  -0.105   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.688  -0.804   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.236   1.432   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.304   1.406   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.352   2.694   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20   21                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   16                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   10                                                       
CONECT   21   10   22                                                       
CONECT   22   21    7   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   27   34                                                  
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   25   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    3   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END
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3D PDB for HMDB0242335 ((1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione)

COMPND    HMDB0242335
HETATM    1  C1  UNL     1      -5.098  -1.233  -2.500  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.881  -2.457  -1.689  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.848  -2.317  -0.586  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.610  -1.980  -1.128  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.011  -0.780  -1.300  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.520  -0.388  -2.420  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.844   0.246  -0.204  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.060   1.178  -0.423  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.803   1.740  -1.695  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.935   2.832  -1.431  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.745   4.026  -1.013  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.339   5.333  -1.542  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.558   6.117  -2.062  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.769   6.163  -0.587  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.571   6.484   0.474  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.373   5.291  -2.699  1.00  0.00           C  
HETATM   17  O5  UNL     1      -2.053   5.151  -3.907  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.419   4.121  -2.594  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.508   4.384  -1.461  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.159   2.978  -2.539  1.00  0.00           O  
HETATM   21  O7  UNL     1      -1.158   2.464  -0.364  1.00  0.00           O  
HETATM   22  C15 UNL     1      -0.689   1.127  -0.433  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.495   1.096   0.457  1.00  0.00           C  
HETATM   24  C17 UNL     1       0.400   2.056   1.571  1.00  0.00           C  
HETATM   25  C18 UNL     1       1.199  -0.216   0.644  1.00  0.00           C  
HETATM   26  O8  UNL     1       2.440  -0.263   0.315  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.616  -0.326  -0.023  1.00  0.00           C  
HETATM   28  O9  UNL     1       4.041   0.968  -0.532  1.00  0.00           O  
HETATM   29  C20 UNL     1       5.025   0.819  -1.486  1.00  0.00           C  
HETATM   30  C21 UNL     1       4.376   0.379  -2.780  1.00  0.00           C  
HETATM   31  C22 UNL     1       6.000  -0.257  -1.062  1.00  0.00           C  
HETATM   32  C23 UNL     1       6.060  -0.212   0.447  1.00  0.00           C  
HETATM   33  N1  UNL     1       7.121  -1.115   0.881  1.00  0.00           N  
HETATM   34  C24 UNL     1       8.360  -0.619   0.353  1.00  0.00           C  
HETATM   35  C25 UNL     1       7.205  -1.098   2.328  1.00  0.00           C  
HETATM   36  C26 UNL     1       4.724  -0.624   0.984  1.00  0.00           C  
HETATM   37  O10 UNL     1       4.531   0.163   2.149  1.00  0.00           O  
HETATM   38  C27 UNL     1       0.837  -1.056   1.816  1.00  0.00           C  
HETATM   39  C28 UNL     1       0.070  -0.506   2.936  1.00  0.00           C  
HETATM   40  O11 UNL     1       2.043  -1.550   2.388  1.00  0.00           O  
HETATM   41  C29 UNL     1       0.181  -2.391   1.397  1.00  0.00           C  
HETATM   42  C30 UNL     1       0.131  -3.399   2.477  1.00  0.00           C  
HETATM   43  C31 UNL     1       0.939  -4.644   2.073  1.00  0.00           C  
HETATM   44  C32 UNL     1      -1.250  -3.942   2.717  1.00  0.00           C  
HETATM   45  O12 UNL     1      -1.677  -3.893   3.851  1.00  0.00           O  
HETATM   46  C33 UNL     1      -2.094  -4.519   1.662  1.00  0.00           C  
HETATM   47  C34 UNL     1      -2.424  -5.983   1.875  1.00  0.00           C  
HETATM   48  C35 UNL     1      -3.382  -3.710   1.458  1.00  0.00           C  
HETATM   49  O13 UNL     1      -3.280  -2.439   1.997  1.00  0.00           O  
HETATM   50  C36 UNL     1      -3.742  -3.735   0.007  1.00  0.00           C  
HETATM   51  C37 UNL     1      -5.070  -4.448  -0.151  1.00  0.00           C  
HETATM   52  O14 UNL     1      -2.816  -4.404  -0.784  1.00  0.00           O  
HETATM   53  H1  UNL     1      -5.276  -1.548  -3.568  1.00  0.00           H  
HETATM   54  H2  UNL     1      -4.232  -0.576  -2.536  1.00  0.00           H  
HETATM   55  H3  UNL     1      -6.036  -0.728  -2.187  1.00  0.00           H  
HETATM   56  H4  UNL     1      -4.473  -3.266  -2.360  1.00  0.00           H  
HETATM   57  H5  UNL     1      -5.861  -2.782  -1.276  1.00  0.00           H  
HETATM   58  H6  UNL     1      -4.233  -1.617   0.183  1.00  0.00           H  
HETATM   59  H7  UNL     1      -1.998  -0.182   0.775  1.00  0.00           H  
HETATM   60  H8  UNL     1      -3.061   1.988   0.329  1.00  0.00           H  
HETATM   61  H9  UNL     1      -4.001   0.634  -0.489  1.00  0.00           H  
HETATM   62  H10 UNL     1      -2.845   4.048   0.093  1.00  0.00           H  
HETATM   63  H11 UNL     1      -3.805   3.828  -1.360  1.00  0.00           H  
HETATM   64  H12 UNL     1      -3.335   7.177  -2.168  1.00  0.00           H  
HETATM   65  H13 UNL     1      -4.451   5.882  -1.451  1.00  0.00           H  
HETATM   66  H14 UNL     1      -3.759   5.698  -3.069  1.00  0.00           H  
HETATM   67  H15 UNL     1      -3.510   7.008   0.170  1.00  0.00           H  
HETATM   68  H16 UNL     1      -2.005   7.287   1.038  1.00  0.00           H  
HETATM   69  H17 UNL     1      -2.728   5.694   1.226  1.00  0.00           H  
HETATM   70  H18 UNL     1      -0.750   6.205  -2.779  1.00  0.00           H  
HETATM   71  H19 UNL     1      -2.104   6.015  -4.406  1.00  0.00           H  
HETATM   72  H20 UNL     1       0.183   4.128  -3.537  1.00  0.00           H  
HETATM   73  H21 UNL     1       0.950   5.408  -1.651  1.00  0.00           H  
HETATM   74  H22 UNL     1       1.373   3.711  -1.397  1.00  0.00           H  
HETATM   75  H23 UNL     1      -0.036   4.506  -0.490  1.00  0.00           H  
HETATM   76  H24 UNL     1      -0.426   1.019  -1.534  1.00  0.00           H  
HETATM   77  H25 UNL     1       1.262   1.625  -0.236  1.00  0.00           H  
HETATM   78  H26 UNL     1       0.793   3.103   1.327  1.00  0.00           H  
HETATM   79  H27 UNL     1      -0.687   2.328   1.744  1.00  0.00           H  
HETATM   80  H28 UNL     1       0.951   1.835   2.486  1.00  0.00           H  
HETATM   81  H29 UNL     1       0.683  -0.812  -0.217  1.00  0.00           H  
HETATM   82  H30 UNL     1       3.918  -0.963  -0.922  1.00  0.00           H  
HETATM   83  H31 UNL     1       5.533   1.780  -1.707  1.00  0.00           H  
HETATM   84  H32 UNL     1       4.371  -0.718  -2.893  1.00  0.00           H  
HETATM   85  H33 UNL     1       3.349   0.811  -2.892  1.00  0.00           H  
HETATM   86  H34 UNL     1       4.952   0.797  -3.653  1.00  0.00           H  
HETATM   87  H35 UNL     1       7.031  -0.020  -1.443  1.00  0.00           H  
HETATM   88  H36 UNL     1       5.780  -1.259  -1.423  1.00  0.00           H  
HETATM   89  H37 UNL     1       6.277   0.824   0.808  1.00  0.00           H  
HETATM   90  H38 UNL     1       9.196  -0.682   1.099  1.00  0.00           H  
HETATM   91  H39 UNL     1       8.289   0.455   0.088  1.00  0.00           H  
HETATM   92  H40 UNL     1       8.671  -1.270  -0.487  1.00  0.00           H  
HETATM   93  H41 UNL     1       7.040  -0.088   2.754  1.00  0.00           H  
HETATM   94  H42 UNL     1       6.389  -1.734   2.729  1.00  0.00           H  
HETATM   95  H43 UNL     1       8.185  -1.464   2.693  1.00  0.00           H  
HETATM   96  H44 UNL     1       4.764  -1.667   1.285  1.00  0.00           H  
HETATM   97  H45 UNL     1       4.056   0.970   1.816  1.00  0.00           H  
HETATM   98  H46 UNL     1      -0.739   0.192   2.734  1.00  0.00           H  
HETATM   99  H47 UNL     1      -0.489  -1.347   3.467  1.00  0.00           H  
HETATM  100  H48 UNL     1       0.744  -0.156   3.779  1.00  0.00           H  
HETATM  101  H49 UNL     1       2.413  -2.158   1.700  1.00  0.00           H  
HETATM  102  H50 UNL     1       0.902  -2.762   0.607  1.00  0.00           H  
HETATM  103  H51 UNL     1      -0.750  -2.219   0.862  1.00  0.00           H  
HETATM  104  H52 UNL     1       0.598  -3.044   3.391  1.00  0.00           H  
HETATM  105  H53 UNL     1       0.577  -5.529   2.643  1.00  0.00           H  
HETATM  106  H54 UNL     1       1.998  -4.433   2.251  1.00  0.00           H  
HETATM  107  H55 UNL     1       0.764  -4.773   0.986  1.00  0.00           H  
HETATM  108  H56 UNL     1      -1.480  -4.488   0.714  1.00  0.00           H  
HETATM  109  H57 UNL     1      -3.159  -6.112   2.686  1.00  0.00           H  
HETATM  110  H58 UNL     1      -2.806  -6.359   0.891  1.00  0.00           H  
HETATM  111  H59 UNL     1      -1.510  -6.532   2.085  1.00  0.00           H  
HETATM  112  H60 UNL     1      -4.150  -4.242   2.070  1.00  0.00           H  
HETATM  113  H61 UNL     1      -4.167  -2.116   2.248  1.00  0.00           H  
HETATM  114  H62 UNL     1      -5.302  -4.734  -1.173  1.00  0.00           H  
HETATM  115  H63 UNL     1      -4.954  -5.419   0.416  1.00  0.00           H  
HETATM  116  H64 UNL     1      -5.897  -3.931   0.394  1.00  0.00           H  
HETATM  117  H65 UNL     1      -2.101  -3.840  -1.128  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   50   58
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   22   59
CONECT    8    9   60   61
CONECT    9   10
CONECT   10   11   20   21
CONECT   11   12   62   63
CONECT   12   13   14   16
CONECT   13   64   65   66
CONECT   14   15
CONECT   15   67   68   69
CONECT   16   17   18   70
CONECT   17   71
CONECT   18   19   20   72
CONECT   19   73   74   75
CONECT   21   22
CONECT   22   23   76
CONECT   23   24   25   77
CONECT   24   78   79   80
CONECT   25   26   38   81
CONECT   26   27
CONECT   27   28   36   82
CONECT   28   29
CONECT   29   30   31   83
CONECT   30   84   85   86
CONECT   31   32   87   88
CONECT   32   33   36   89
CONECT   33   34   35
CONECT   34   90   91   92
CONECT   35   93   94   95
CONECT   36   37   96
CONECT   37   97
CONECT   38   39   40   41
CONECT   39   98   99  100
CONECT   40  101
CONECT   41   42  102  103
CONECT   42   43   44  104
CONECT   43  105  106  107
CONECT   44   45   45   46
CONECT   46   47   48  108
CONECT   47  109  110  111
CONECT   48   49   50  112
CONECT   49  113
CONECT   50   51   52
CONECT   51  114  115  116
CONECT   52  117
END
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SMILES for HMDB0242335 ((1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione)

CCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
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INCHI for HMDB0242335 ((1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione)

InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC37H65NO14
Average Molecular Weight747.92
Monoisotopic Molecular Weight747.440505777
IUPAC Name15-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-ethyl-5',8,9,14-tetrahydroxy-4'-methoxy-4',6',8,10,12,14,16-heptamethyl-tetradecahydrospiro[[1,3]dioxino[5,4-c]oxacyclotetradecane-2,2'-oxane]-5,11-dione
Traditional Name15-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-7-ethyl-5',8,9,14-tetrahydroxy-4'-methoxy-4',6',8,10,12,14,16-heptamethyl-decahydrospiro[[1,3]dioxino[5,4-c]oxacyclotetradecane-2,2'-oxane]-5,11-dione
CAS Registry NumberNot Available
SMILES
CCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
InChI Identifier
InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3
InChI KeyPRUSTPADOGZAML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentAminoglycosides
Alternative Parents
Substituents
  • Aminoglycoside core
  • Carboxylic acid orthoester
  • Ortho ester
  • Meta-dioxane
  • Monosaccharide
  • Oxane
  • Tertiary alcohol
  • Cyclic ketone
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Orthocarboxylic acid derivative
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Tertiary amine
  • Tertiary aliphatic amine
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Dialkyl ether
  • Ether
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Carbonyl group
  • Organic oxide
  • Organopnictogen compound
  • Alcohol
  • Aldehyde
  • Organic nitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.93ALOGPS
logP1.07ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)12.44ChemAxon
pKa (Strongest Basic)8.38ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area203.14 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity186.65 m³·mol⁻¹ChemAxon
Polarizability80.3 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+267.66830932474
DeepCCS[M-H]-265.64830932474
DeepCCS[M-2H]-298.88730932474
DeepCCS[M+Na]+273.40830932474
AllCCS[M+H]+258.832859911
AllCCS[M+H-H2O]+258.332859911
AllCCS[M+NH4]+259.232859911
AllCCS[M+Na]+259.332859911
AllCCS[M-H]-258.132859911
AllCCS[M+Na-2H]-263.532859911
AllCCS[M+HCOO]-269.632859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O4983.8Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O4959.4Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O4994.9Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O4932.3Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C4971.2Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O4887.6Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O4884.6Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C(C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O5192.6Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O5158.5Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O5209.7Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C(C)(C)C)C1(C)O5142.4Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C(C)(C)C5176.7Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C(C)(C)C)=C(C)C(O)C1(C)O5110.1Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C(C)(C)C)C(C)C(O)C1(C)O5114.6Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O4698.7Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O4680.2Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O4701.6Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O4705.5Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C4715.3Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O4685.1Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O4647.3Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C(C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O4904.3Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O4892.2Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O4910.3Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C(C)(C)C)C1(C)O4909.8Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C(C)(C)C4922.5Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C(C)(C)C)=C(C)C(O)C1(C)O4882.5Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C(C)(C)C)C(C)C(O)C1(C)O4852.4Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O5935.4Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O5959.1Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O6004.9Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O5966.4Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C6011.3Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O6100.9Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O6102.8Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C(C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O6003.3Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C(C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O6026.4Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C(C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O6051.0Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C(C)(C)C)C1(C)O6032.7Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C(C)(C)C6057.5Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C(C)(C)C)=C(C)C(O)C1(C)O6153.9Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,1TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C(C)(C)C)C(C)C(O)C1(C)O6156.0Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O4836.5Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O4880.2Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O4826.6Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C4870.5Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O4788.4Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O4787.2Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O4843.8Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O4789.5Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C4834.9Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O4753.6Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O4754.3Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O4840.9Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C4884.5Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O4844.6Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O4801.5Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C4848.1Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O[Si](C)(C)C)C1(C)O4796.4Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1(C)O4794.8Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O[Si](C)(C)C4807.4Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O[Si](C)(C)C4830.8Semi standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O4704.4Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O4722.7Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O4728.2Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C4738.5Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O4692.5Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O4625.0Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O4708.4Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O4711.4Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C4721.3Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O4675.7Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O4608.0Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O4730.7Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C4740.3Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O4693.6Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O4640.0Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C4740.0Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O[Si](C)(C)C)C1(C)O4713.0Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1(C)O4644.5Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O[Si](C)(C)C4722.2Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O[Si](C)(C)C4656.6Standard non polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O5708.2Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O5744.3Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O5709.6Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C5755.6Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O5850.1Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O[Si](C)(C)C)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O5852.1Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O5777.5Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O5741.7Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C5787.5Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O5876.8Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O[Si](C)(C)C)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O5878.9Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O5777.3Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(=O)C(C)C(O)C1(C)O[Si](C)(C)C5826.4Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O5916.2Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O[Si](C)(C)C)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O5950.8Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O[Si](C)(C)C)C1(C)O[Si](C)(C)C5767.2Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O[Si](C)(C)C)C1(C)O5878.4Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O[Si](C)(C)C)C1(C)O5883.4Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(O[Si](C)(C)C)=C(C)C(O)C1(C)O[Si](C)(C)C5941.2Standard polar33892256
(1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione,2TCCC1OC(=O)C2COC3(CC(C)(OC)C(O)C(C)O3)OC2C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)=C(O[Si](C)(C)C)C(C)C(O)C1(C)O[Si](C)(C)C5923.5Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione 10V, Positive-QTOFsplash10-0002-0000000900-9731914ea8bc790e0ac62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione 20V, Positive-QTOFsplash10-000t-0500022900-4dac454c08d831ca23ac2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione 40V, Positive-QTOFsplash10-08fr-4900020000-f5cfce5172857f2e3f1d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione 10V, Negative-QTOFsplash10-0002-0000000900-57f0bbac4fcae04bb3d32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione 20V, Negative-QTOFsplash10-0gdj-3900003600-dd50beaa9ba9513d94aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (1R,4R,4'R,5S,5'S,6R,6'S,7R,9R,11R,12R,13S,14S)-12-[(3R,4S,6R)-4-(Dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-ethyl-5,5',6,11-tetrahydroxy-4'-methoxy-4',5,6',7,9,11,13-heptamethylspiro[3,15,17-trioxabicyclo[12.4.0]octadecane-16,2'-oxane]-2,8-dione 40V, Negative-QTOFsplash10-0006-2400026900-5a9e2c37db9395c212e32021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4295416
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5120667
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]