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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:37 UTC

Update Date

2022-03-07 02:52:07 UTC

HMDB ID

HMDB0029315

Secondary Accession Numbers

HMDB29315

Metabolite Identification

Common Name

Asparagoside B

Description

Asparagoside B belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a significant number of articles have been published on Asparagoside B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241220142D          

 42 47  0  0  0  0            999 V2000
    0.4517    2.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468   -0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6878    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0605   -1.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7597    2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    0.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    0.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -1.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -0.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -2.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -2.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   -2.7383    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
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  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
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 28  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0029315
     RDKit          3D
Asparagoside B
 98103  0  0  0  0  0  0  0  0999 V2000
    4.0363   -2.5102   -2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -1.7844   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -0.5607   -1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.0331   -1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    0.1225   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    1.0047   -2.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.8278   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    0.3288    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    1.2695    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    0.3472    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    0.9231    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    2.2363    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567    2.6810    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898    1.7925    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0698    2.2993    1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3921    1.7288    2.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4379    2.4012    1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3639    0.2564    2.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0219   -0.2831    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4210    0.3434    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582   -0.2388   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -0.1139    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256   -1.1185   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -1.2325   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.8720   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.0530    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -0.7104   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.2830   -2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.8504   -2.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592   -1.5020   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   -0.8358    0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -0.6268    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1600    0.7490    0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    1.0742    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    2.4804    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0861    2.7974    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3047    0.0699    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7812    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -0.6442    2.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.6230    2.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048   -1.3446    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428   -2.6412    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864   -3.2247   -2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -3.1206   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -1.8243   -3.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -2.4914   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.1638   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    0.1910   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -1.4647   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -1.8517   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    1.6274   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -0.1290    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.7668    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    2.0821   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    0.1359    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2445    3.4032    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1684   -1.3196   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9249   -0.9253   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   -2.4810   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5603   -1.0594   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3281    2.6151    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2719    3.2036    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5249   -1.3777    3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5277   -3.2984    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241220142D          

 42 47  0  0  0  0            999 V2000
    0.4517    2.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1006    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411    1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3468   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468   -0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6318   -1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2032    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    1.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6878    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7597    2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9893    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    0.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    0.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -1.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -0.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250   -1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605   -2.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   -2.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   -2.7383    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
  2 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 31 32  1  0  0  0  0
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 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029315

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,34-39H,5-16H2,1-4H3

> <INCHI_KEY>
FBJYDOQUXQMQSS-UHFFFAOYSA-N

> <FORMULA>
C33H56O9

> <MOLECULAR_WEIGHT>
596.7923

> <EXACT_MASS>
596.39243339

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
68.01667900506087

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.400345717333333

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.347052245251763

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.68767978564443

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3560719056741157

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
155.3393

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029315
     RDKit          3D
Asparagoside B
 98103  0  0  0  0  0  0  0  0999 V2000
    4.0363   -2.5102   -2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -1.7844   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -0.5607   -1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.0331   -1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    0.1225   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    1.0047   -2.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.8278   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    0.3288    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    1.2695    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    0.3472    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    0.9231    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    2.2363    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567    2.6810    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898    1.7925    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0698    2.2993    1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3921    1.7288    2.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4379    2.4012    1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3639    0.2564    2.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0219   -0.2831    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4210    0.3434    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582   -0.2388   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -0.1139    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256   -1.1185   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -1.2325   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.8720   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.0530    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -0.7104   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.2830   -2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.8504   -2.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592   -1.5020   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   -0.8358    0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -0.6268    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1600    0.7490    0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    1.0742    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    2.4804    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0861    2.7974    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3047    0.0699    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7812    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -0.6442    2.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.6230    2.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048   -1.3446    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428   -2.6412    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864   -3.2247   -2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -3.1206   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -1.8243   -3.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -2.4914   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.1638   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    0.1910   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -1.4647   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -1.8517   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    1.6274   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -0.1290    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.7668    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    2.0821   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    0.1359    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    1.1283   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    2.1761    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    2.9182    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    2.6218   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390    3.7163    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5640    2.0833   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2445    3.4032    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3003    2.1343    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4480    1.9499    3.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7149    2.0281    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6435   -0.2523    2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1787   -0.0574    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1133   -1.3607    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3399   -0.1363    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0789    0.3325   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684   -1.3196   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3546   -0.0463   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102   -0.6929    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415   -0.8530   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354   -2.0937   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -0.7681   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -2.3339   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -2.5880    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7699    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -1.6837    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4836   -1.1910   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3381    0.5396   -3.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    1.7376   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2719    3.2036    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5249   -1.3777    3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305   -1.5073    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5277   -3.2984    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 70  1  0
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 21 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 26 78  1  0
 26 79  1  0
 26 80  1  0
 27 81  1  0
 28 82  1  0
 29 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 32 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 37 93  1  0
 38 94  1  0
 39 95  1  0
 40 96  1  0
 41 97  1  0
 42 98  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.843   4.999   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.522   3.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.054   3.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.681   1.924   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.213   1.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.117   3.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.311   1.475   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.311  -0.065   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.646   0.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.981  -0.065   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.981  -1.605   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.646  -2.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.311  -1.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.979  -2.375   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.644  -1.605   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.644  -0.065   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.979   0.705   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.979   2.245   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.644   3.015   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.312   2.245   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.151   3.777   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -11.313  -2.375   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.418   5.432   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.941   3.967   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.847   2.722   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.941   1.475   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.847   0.230   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.312   0.705   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.522   1.952   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.840   0.355   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.372   0.194   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.998  -1.213   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.092  -2.458   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.560  -2.298   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       8.528  -1.374   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.154  -2.781   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.687  -2.940   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.313  -4.349   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.877  -5.432   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.251  -4.026   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.719  -3.864   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.812  -5.111   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24   29                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   28                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25   28                                             
CONECT   21   20                                                            
CONECT   22   11                                                            
CONECT   23   24                                                            
CONECT   24    2   23   25                                                  
CONECT   25   20   24   26                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   16   20   27                                                  
CONECT   29    2   26                                                       
CONECT   30    5   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   36   39   41                                                  
CONECT   41   33   40   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

COMPND    HMDB0029315
HETATM    1  C1  UNL     1       4.036  -2.510  -2.811  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.045  -1.784  -1.491  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.157  -0.561  -1.501  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.756  -1.033  -1.802  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.847   0.123  -1.823  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.300   1.005  -2.831  1.00  0.00           O  
HETATM    7  O2  UNL     1       0.694   0.828  -0.667  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.334   0.329   0.076  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.478   1.269   0.343  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.660   0.347   0.459  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.970   0.923   0.044  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.291   2.236   0.709  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.557   2.681   0.006  1.00  0.00           C  
HETATM   14  C12 UNL     1      -6.690   1.793   0.451  1.00  0.00           C  
HETATM   15  C13 UNL     1      -7.070   2.299   1.840  1.00  0.00           C  
HETATM   16  C14 UNL     1      -8.392   1.729   2.299  1.00  0.00           C  
HETATM   17  O3  UNL     1      -9.438   2.401   1.713  1.00  0.00           O  
HETATM   18  C15 UNL     1      -8.364   0.256   2.008  1.00  0.00           C  
HETATM   19  C16 UNL     1      -7.022  -0.283   1.654  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.421   0.343   0.399  1.00  0.00           C  
HETATM   21  C18 UNL     1      -7.258  -0.239  -0.752  1.00  0.00           C  
HETATM   22  C19 UNL     1      -5.032  -0.114   0.244  1.00  0.00           C  
HETATM   23  C20 UNL     1      -4.826  -1.118  -0.889  1.00  0.00           C  
HETATM   24  C21 UNL     1      -3.423  -1.233  -1.361  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.375  -0.872  -0.354  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.401  -2.053   0.650  1.00  0.00           C  
HETATM   27  C24 UNL     1      -1.024  -0.710  -0.826  1.00  0.00           C  
HETATM   28  C25 UNL     1      -0.612  -0.283  -2.141  1.00  0.00           C  
HETATM   29  C26 UNL     1      -1.175   0.850  -2.857  1.00  0.00           C  
HETATM   30  C27 UNL     1       5.459  -1.502  -1.108  1.00  0.00           C  
HETATM   31  O4  UNL     1       5.605  -0.836   0.087  1.00  0.00           O  
HETATM   32  C28 UNL     1       6.957  -0.627   0.349  1.00  0.00           C  
HETATM   33  O5  UNL     1       7.160   0.749   0.410  1.00  0.00           O  
HETATM   34  C29 UNL     1       8.510   1.074   0.464  1.00  0.00           C  
HETATM   35  C30 UNL     1       8.730   2.480   0.976  1.00  0.00           C  
HETATM   36  O6  UNL     1      10.086   2.797   1.028  1.00  0.00           O  
HETATM   37  C31 UNL     1       9.305   0.070   1.267  1.00  0.00           C  
HETATM   38  O7  UNL     1      10.272   0.781   1.978  1.00  0.00           O  
HETATM   39  C32 UNL     1       8.439  -0.644   2.285  1.00  0.00           C  
HETATM   40  O8  UNL     1       9.257  -1.623   2.887  1.00  0.00           O  
HETATM   41  C33 UNL     1       7.305  -1.345   1.615  1.00  0.00           C  
HETATM   42  O9  UNL     1       7.743  -2.641   1.264  1.00  0.00           O  
HETATM   43  H1  UNL     1       4.886  -3.225  -2.824  1.00  0.00           H  
HETATM   44  H2  UNL     1       3.117  -3.121  -2.930  1.00  0.00           H  
HETATM   45  H3  UNL     1       4.173  -1.824  -3.671  1.00  0.00           H  
HETATM   46  H4  UNL     1       3.618  -2.491  -0.740  1.00  0.00           H  
HETATM   47  H5  UNL     1       3.152  -0.164  -0.465  1.00  0.00           H  
HETATM   48  H6  UNL     1       3.521   0.191  -2.227  1.00  0.00           H  
HETATM   49  H7  UNL     1       1.788  -1.465  -2.835  1.00  0.00           H  
HETATM   50  H8  UNL     1       1.530  -1.852  -1.128  1.00  0.00           H  
HETATM   51  H9  UNL     1       1.970   1.627  -2.494  1.00  0.00           H  
HETATM   52  H10 UNL     1      -0.015  -0.129   1.036  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.235   1.767   1.329  1.00  0.00           H  
HETATM   54  H12 UNL     1      -1.587   2.082  -0.369  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.761   0.136   1.567  1.00  0.00           H  
HETATM   56  H14 UNL     1      -3.935   1.128  -1.046  1.00  0.00           H  
HETATM   57  H15 UNL     1      -4.437   2.176   1.784  1.00  0.00           H  
HETATM   58  H16 UNL     1      -3.442   2.918   0.491  1.00  0.00           H  
HETATM   59  H17 UNL     1      -5.385   2.622  -1.093  1.00  0.00           H  
HETATM   60  H18 UNL     1      -5.739   3.716   0.289  1.00  0.00           H  
HETATM   61  H19 UNL     1      -7.564   2.083  -0.196  1.00  0.00           H  
HETATM   62  H20 UNL     1      -7.244   3.403   1.704  1.00  0.00           H  
HETATM   63  H21 UNL     1      -6.300   2.134   2.592  1.00  0.00           H  
HETATM   64  H22 UNL     1      -8.448   1.950   3.405  1.00  0.00           H  
HETATM   65  H23 UNL     1      -9.715   2.028   0.857  1.00  0.00           H  
HETATM   66  H24 UNL     1      -8.644  -0.252   2.980  1.00  0.00           H  
HETATM   67  H25 UNL     1      -9.179  -0.057   1.310  1.00  0.00           H  
HETATM   68  H26 UNL     1      -7.113  -1.361   1.477  1.00  0.00           H  
HETATM   69  H27 UNL     1      -6.340  -0.136   2.509  1.00  0.00           H  
HETATM   70  H28 UNL     1      -7.079   0.332  -1.694  1.00  0.00           H  
HETATM   71  H29 UNL     1      -7.168  -1.320  -0.836  1.00  0.00           H  
HETATM   72  H30 UNL     1      -8.355  -0.046  -0.545  1.00  0.00           H  
HETATM   73  H31 UNL     1      -4.710  -0.693   1.166  1.00  0.00           H  
HETATM   74  H32 UNL     1      -5.441  -0.853  -1.791  1.00  0.00           H  
HETATM   75  H33 UNL     1      -5.235  -2.094  -0.543  1.00  0.00           H  
HETATM   76  H34 UNL     1      -3.271  -0.768  -2.365  1.00  0.00           H  
HETATM   77  H35 UNL     1      -3.256  -2.334  -1.587  1.00  0.00           H  
HETATM   78  H36 UNL     1      -3.348  -2.588   0.632  1.00  0.00           H  
HETATM   79  H37 UNL     1      -1.600  -2.770   0.303  1.00  0.00           H  
HETATM   80  H38 UNL     1      -2.067  -1.684   1.620  1.00  0.00           H  
HETATM   81  H39 UNL     1      -0.423  -1.650  -0.604  1.00  0.00           H  
HETATM   82  H40 UNL     1      -0.484  -1.191  -2.803  1.00  0.00           H  
HETATM   83  H41 UNL     1      -2.111   1.298  -2.561  1.00  0.00           H  
HETATM   84  H42 UNL     1      -1.338   0.540  -3.938  1.00  0.00           H  
HETATM   85  H43 UNL     1      -0.478   1.738  -2.996  1.00  0.00           H  
HETATM   86  H44 UNL     1       5.925  -0.925  -1.935  1.00  0.00           H  
HETATM   87  H45 UNL     1       5.991  -2.481  -1.080  1.00  0.00           H  
HETATM   88  H46 UNL     1       7.560  -1.059  -0.480  1.00  0.00           H  
HETATM   89  H47 UNL     1       8.894   1.040  -0.575  1.00  0.00           H  
HETATM   90  H48 UNL     1       8.328   2.615   2.002  1.00  0.00           H  
HETATM   91  H49 UNL     1       8.272   3.204   0.264  1.00  0.00           H  
HETATM   92  H50 UNL     1      10.518   2.384   0.216  1.00  0.00           H  
HETATM   93  H51 UNL     1       9.838  -0.640   0.610  1.00  0.00           H  
HETATM   94  H52 UNL     1       9.898   1.236   2.776  1.00  0.00           H  
HETATM   95  H53 UNL     1       8.131   0.027   3.101  1.00  0.00           H  
HETATM   96  H54 UNL     1       9.525  -1.378   3.798  1.00  0.00           H  
HETATM   97  H55 UNL     1       6.430  -1.507   2.278  1.00  0.00           H  
HETATM   98  H56 UNL     1       7.528  -3.298   1.964  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   30   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6    7   28
CONECT    6   51
CONECT    7    8
CONECT    8    9   27   52
CONECT    9   10   53   54
CONECT   10   11   25   55
CONECT   11   12   22   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   20   61
CONECT   15   16   62   63
CONECT   16   17   18   64
CONECT   17   65
CONECT   18   19   66   67
CONECT   19   20   68   69
CONECT   20   21   22
CONECT   21   70   71   72
CONECT   22   23   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   27
CONECT   26   78   79   80
CONECT   27   28   81
CONECT   28   29   82
CONECT   29   83   84   85
CONECT   30   31   86   87
CONECT   31   32
CONECT   32   33   41   88
CONECT   33   34
CONECT   34   35   37   89
CONECT   35   36   90   91
CONECT   36   92
CONECT   37   38   39   93
CONECT   38   94
CONECT   39   40   41   95
CONECT   40   96
CONECT   41   42   97
CONECT   42   98
END

HMDB0029315
     RDKit          3D
Asparagoside B
 98103  0  0  0  0  0  0  0  0999 V2000
    4.0363   -2.5102   -2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -1.7844   -1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -0.5607   -1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -1.0331   -1.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    0.1225   -1.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2998    1.0047   -2.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    0.8278   -0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    0.3288    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4785    1.2695    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    0.3472    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    0.9231    0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    2.2363    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5567    2.6810    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6898    1.7925    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0698    2.2993    1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3921    1.7288    2.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4379    2.4012    1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3639    0.2564    2.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0219   -0.2831    1.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4210    0.3434    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2582   -0.2388   -0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -0.1139    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8256   -1.1185   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4230   -1.2325   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.8720   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -2.0530    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -0.7104   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.2830   -2.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    0.8504   -2.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4592   -1.5020   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   -0.8358    0.0872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565   -0.6268    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1600    0.7490    0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5099    1.0742    0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    2.4804    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0861    2.7974    1.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3047    0.0699    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7812    1.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -0.6442    2.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.6230    2.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3048   -1.3446    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428   -2.6412    1.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8864   -3.2247   -2.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173   -3.1206   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -1.8243   -3.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -2.4914   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516   -0.1638   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5215    0.1910   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7877   -1.4647   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301   -1.8517   -1.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    1.6274   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -0.1290    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354    1.7668    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    2.0821   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    0.1359    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    1.1283   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4367    2.1761    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    2.9182    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    2.6218   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7390    3.7163    0.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5640    2.0833   -0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2445    3.4032    1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3003    2.1343    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4480    1.9499    3.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7149    2.0281    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6435   -0.2523    2.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1787   -0.0574    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1133   -1.3607    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3399   -0.1363    2.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0789    0.3325   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684   -1.3196   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3546   -0.0463   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102   -0.6929    1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4415   -0.8530   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354   -2.0937   -0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2708   -0.7681   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563   -2.3339   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479   -2.5880    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -2.7699    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -1.6837    1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228   -1.6500   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -1.1910   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110    1.2981   -2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3381    0.5396   -3.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    1.7376   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249   -0.9253   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   -2.4810   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5603   -1.0594   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8944    1.0398   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3281    2.6151    2.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2719    3.2036    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5181    2.3845    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8384   -0.6398    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8984    1.2365    2.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1309    0.0269    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5249   -1.3777    3.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305   -1.5073    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5277   -3.2984    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₅₆O₉

Average Molecular Weight

596.7923

Monoisotopic Molecular Weight

596.39243339

IUPAC Name

2-(4-{6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-(4-{6,16-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl}-2-methylbutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

60237-69-6

SMILES

CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H56O9/c1-17(16-40-30-29(38)28(37)27(36)25(15-34)41-30)7-12-33(39)18(2)26-24(42-33)14-23-21-6-5-19-13-20(35)8-10-31(19,3)22(21)9-11-32(23,26)4/h17-30,34-39H,5-16H2,1-4H3

InChI Key

FBJYDOQUXQMQSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Furostane-skeleton
22-hydroxysteroid
3-hydroxysteroid
Hydroxysteroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Fatty acyl
Monosaccharide
Tetrahydrofuran
Cyclic alcohol
Hemiacetal
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0029315)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0029315)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029315)

Source

Endogenous

Endogenous (HMDB: HMDB0029315)

Plant

Plant (HMDB: HMDB0029315)

Animal

Animal (HMDB: HMDB0029315)

Exogenous

Food

Food (HMDB: HMDB0029315)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0029315)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029315)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029315)

Lipid metabolism pathway (HMDB: HMDB0029315)

Cellular process

Cell signaling (HMDB: HMDB0029315)

Biochemical process

Lipid transport (HMDB: HMDB0029315)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029315)

Molecular messenger

Signaling molecule (HMDB: HMDB0029315)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029315)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2.4	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	149.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	155.34 m³·mol⁻¹	ChemAxon
Polarizability	68.02 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.571	31661259
DarkChem	[M-H]-	226.92	31661259
DeepCCS	[M+H]+	236.913	30932474
DeepCCS	[M-H]-	234.555	30932474
DeepCCS	[M-2H]-	267.439	30932474
DeepCCS	[M+Na]+	243.006	30932474
AllCCS	[M+H]+	241.4	32859911
AllCCS	[M+H-H2O]+	240.6	32859911
AllCCS	[M+NH4]+	242.2	32859911
AllCCS	[M+Na]+	242.4	32859911
AllCCS	[M-H]-	222.8	32859911
AllCCS	[M+Na-2H]-	226.7	32859911
AllCCS	[M+HCOO]-	231.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.37 minutes	32390414
Predicted by Siyang on May 30, 2022	14.7326 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.62 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	113.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3361.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	157.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	218.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	171.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	366.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	633.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	649.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	171.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1128.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	599.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1780.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	457.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	250.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	218.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	70.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparagoside B	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	3094.1	Standard polar	33892256
Asparagoside B	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4141.8	Standard non polar	33892256
Asparagoside B	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4752.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparagoside B,1TMS,isomer #1	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4754.7	Semi standard non polar	33892256
Asparagoside B,1TMS,isomer #2	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4754.8	Semi standard non polar	33892256
Asparagoside B,1TMS,isomer #3	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4765.8	Semi standard non polar	33892256
Asparagoside B,1TMS,isomer #4	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4749.8	Semi standard non polar	33892256
Asparagoside B,1TMS,isomer #5	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4719.6	Semi standard non polar	33892256
Asparagoside B,1TMS,isomer #6	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4722.6	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #1	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4668.2	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #10	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4699.6	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #11	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4668.3	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #12	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4691.9	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #13	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4647.2	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #14	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4651.1	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #15	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4666.8	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #2	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4710.2	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #3	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4686.2	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #4	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4635.6	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #5	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4666.6	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #6	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4681.8	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #7	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4651.6	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #8	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4605.6	Semi standard non polar	33892256
Asparagoside B,2TMS,isomer #9	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4628.8	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #1	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	4592.1	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #10	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4584.4	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #11	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4572.1	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #12	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4531.5	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #13	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4559.2	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #14	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4495.0	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #15	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4506.0	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #16	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4519.7	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #17	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4613.0	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #18	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4606.9	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #19	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4619.8	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #2	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	4541.7	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #20	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4610.7	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #3	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	4492.7	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #4	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	4526.6	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #5	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4636.9	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #6	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4593.0	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #7	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4629.4	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #8	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4562.3	Semi standard non polar	33892256
Asparagoside B,3TMS,isomer #9	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4569.7	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #1	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	4485.5	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #10	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4520.7	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #11	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4444.6	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #12	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4448.2	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #13	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4451.1	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #14	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4433.5	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #15	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4581.5	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #2	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	4428.7	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #3	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	4472.8	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #4	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4383.0	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #5	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4394.0	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #6	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4404.6	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #7	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	4540.4	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #8	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	4540.3	Semi standard non polar	33892256
Asparagoside B,4TMS,isomer #9	CC(CCC1(O[Si](C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4549.9	Semi standard non polar	33892256
Asparagoside B,1TBDMS,isomer #1	CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4982.5	Semi standard non polar	33892256
Asparagoside B,1TBDMS,isomer #2	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	4954.9	Semi standard non polar	33892256
Asparagoside B,1TBDMS,isomer #3	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4967.2	Semi standard non polar	33892256
Asparagoside B,1TBDMS,isomer #4	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4973.3	Semi standard non polar	33892256
Asparagoside B,1TBDMS,isomer #5	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4940.4	Semi standard non polar	33892256
Asparagoside B,1TBDMS,isomer #6	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4947.2	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #1	CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O	5079.0	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #10	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5118.5	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #11	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5085.1	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #12	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5105.4	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #13	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	5074.1	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #14	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	5077.9	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #15	CC(CCC1(O)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	5094.9	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #2	CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5119.8	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #3	CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5116.7	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #4	CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5074.4	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #5	CC(CCC1(O[Si](C)(C)C(C)(C)C)OC2CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5101.5	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #6	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	5076.1	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #7	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	5064.3	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #8	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	5025.6	Semi standard non polar	33892256
Asparagoside B,2TBDMS,isomer #9	CC(CCC1(O)OC2CC3C4CCC5CC(O[Si](C)(C)C(C)(C)C)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	5044.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (Non-derivatized) - 70eV, Positive	splash10-05r1-3311190000-304f5b29ce66dbef2191	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-5411219000-cde8cfa5b64b4783c902	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Asparagoside B GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside B 10V, Positive-QTOF	splash10-00os-0023490000-c29b2ab525fc684cd721	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside B 20V, Positive-QTOF	splash10-01b9-3283940000-7872f4bbfa1a037130ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside B 40V, Positive-QTOF	splash10-0303-9377340000-a9b5d151fc17e29e1e66	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside B 10V, Negative-QTOF	splash10-0002-1203390000-310178cd894abfa09de7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside B 20V, Negative-QTOF	splash10-0h00-5819460000-b2bbc32835064a75577e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside B 40V, Negative-QTOF	splash10-0pbd-9124200000-7f4c5dc7d451570a068d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside B 10V, Negative-QTOF	splash10-0002-0000090000-ce8a9fdfe9b1735c92db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside B 20V, Negative-QTOF	splash10-0002-3000290000-07e83d45e7ab1cc120d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside B 40V, Negative-QTOF	splash10-0a4i-9000110000-cd50d16fb9b1cfdf1694	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside B 10V, Positive-QTOF	splash10-002b-0000190000-fbdf7411e61148d4bc7d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside B 20V, Positive-QTOF	splash10-05vk-2159550000-7ca1c61d3934925d3676	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparagoside B 40V, Positive-QTOF	splash10-0095-9870720000-5607b7bae4ccc25126ef	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000375

KNApSAcK ID

Not Available

Chemspider ID

21236449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750847

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1808291

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Asparagoside B (HMDB0029315)

MOL for HMDB0029315 (Asparagoside B)

3D MOL for HMDB0029315 (Asparagoside B)

3D SDF for HMDB0029315 (Asparagoside B)

3D-SDF for HMDB0029315 (Asparagoside B)

PDB for HMDB0029315 (Asparagoside B)

3D PDB for HMDB0029315 (Asparagoside B)

SMILES for HMDB0029315 (Asparagoside B)

INCHI for HMDB0029315 (Asparagoside B)

Structure for HMDB0029315 (Asparagoside B)

3D Structure for HMDB0029315 (Asparagoside B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra