Hmdb loader

Showing metabocard for Elatoside D (HMDB0040858)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:27:39 UTC
Update Date2022-03-07 02:56:46 UTC
HMDB IDHMDB0040858
Secondary Accession Numbers
  • HMDB40858
Metabolite Identification
Common NameElatoside D
DescriptionElatoside D belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Elatoside D.
Structure
Data?1563863596
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040858 (Elatoside D)


  Mrv0541 05061312112D          

 78 86  0  0  0  0            999 V2000
    4.2877    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5741    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8907    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3574    0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8591    2.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0892    1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0040858 (Elatoside D)

HMDB0252874
     RDKit          3D
Calendulagycoside A
164172  0  0  0  0  0  0  0  0999 V2000
    8.6304   -2.4773    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2642   -1.5015    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8664   -2.1218    2.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615   -0.1485    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8914    0.9953    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    0.6632    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2813    0.7328   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    0.9975   -2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5833    0.5248   -1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903    0.6051   -3.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505    1.6407   -3.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120    1.5870   -2.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4459    2.7766   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5638    0.3163   -2.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9531    0.1191   -2.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8528   -0.9148   -2.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7101   -1.6892   -3.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6061   -0.6981   -3.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8917   -0.6567   -4.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    1.7241    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866    1.8253    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6516    0.2128    3.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -0.4572    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6472   -0.4703   -3.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1784    0.3593   -0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325    1.2034   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0341    1.7215   -2.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8531    2.4757   -1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8831    3.1720   -2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6675    2.3045   -2.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778    3.5506   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001    3.9323    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    3.1009    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112    4.1862    0.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    2.4191   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1162    3.2936   -2.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -0.3827    1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    0.8325    2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -1.5371    2.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -0.3963    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040858 (Elatoside D)


  Mrv0541 05061312112D          

 78 86  0  0  0  0            999 V2000
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   -7.8597    0.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1433    2.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4297    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4283    0.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    0.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7148   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9998   -0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -0.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -1.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -1.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8569   -0.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  9  1  0  0  0  0
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 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
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 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040858

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-42(77-45-37(65)34(62)31(59)25(20-56)72-45)40(39(67)41(76-47)43(68)69)75-44-36(64)33(61)30(58)24(19-55)71-44/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)

> <INCHI_KEY>
YSCJAYPKBYRXEZ-UHFFFAOYSA-N

> <FORMULA>
C54H86O24

> <MOLECULAR_WEIGHT>
1119.2462

> <EXACT_MASS>
1118.55090368

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
118.46405233747464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
-0.6654670590000006

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.804185303875675

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.337238287619793

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228437821364

> <JCHEM_POLAR_SURFACE_AREA>
391.2000000000001

> <JCHEM_REFRACTIVITY>
263.16300000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040858 (Elatoside D)

HMDB0252874
     RDKit          3D
Calendulagycoside A
164172  0  0  0  0  0  0  0  0999 V2000
    8.6304   -2.4773    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2642   -1.5015    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8664   -2.1218    2.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615   -0.1485    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8914    0.9953    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698    0.6632    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2813    0.7328   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    0.9975   -2.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5833    0.5248   -1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903    0.6051   -3.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505    1.6407   -3.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120    1.5870   -2.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4459    2.7766   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6054    2.8223   -0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5638    0.3163   -2.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9531    0.1191   -2.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8528   -0.9148   -2.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7101   -1.6892   -3.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6061   -0.6981   -3.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8917   -0.6567   -4.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    1.7241    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866    1.8253    1.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624    0.4631    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516    0.2128    3.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -0.4572    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158   -1.0722   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554   -0.8945   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493    0.4383    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    0.4475    0.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313    1.8531    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.2425   -0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.2610   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -0.7210    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321   -0.1158    0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -1.0235    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134   -0.7264    1.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1413   -1.7806    2.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3521   -1.2310    2.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2831   -1.9596    3.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4758    0.1365    2.9192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4094   -2.7093    0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5566   -3.4334    1.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5173   -2.0222   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8188   -1.6265   -0.6185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3991   -2.3870   -1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4637   -3.1271   -1.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5397   -2.4471   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3653   -1.8815    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5561   -1.2030    1.0512 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0346   -1.3798   -1.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8931   -0.0964   -1.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3383   -1.5464   -3.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6472   -0.4703   -3.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8340   -1.5731   -2.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3157   -2.1513   -3.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5599   -0.8862   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1784    0.3593   -0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9325    1.2034   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0341    1.7215   -2.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8531    2.4757   -1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8831    3.1720   -2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6675    2.3045   -2.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1778    3.5506   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0001    3.9323    0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    3.1009    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112    4.1862    0.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0871    2.4191   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1162    3.2936   -2.1540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -0.3827    1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    0.8325    2.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8094   -1.5371    2.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -0.3963    1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   -0.2529    2.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363   -0.3984    2.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.6361    1.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    1.9945    2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072   -0.6561    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -1.4803    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047   -2.7515    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0783   -3.4498    0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4226   -2.0826   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518   -3.1084    2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553   -2.0638    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536   -1.4085    3.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5847   -0.1919    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5317    0.1101    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490    1.8902    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029    1.2466    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0735    0.8126   -3.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    1.7613   -3.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4435    3.7149   -2.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    2.6583   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    3.5369   -0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4629    0.4368   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1638   -0.6935   -1.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6471   -1.5591   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3173   -2.2384   -2.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230   -1.5530   -3.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1316   -1.5594   -5.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035    2.6927   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    1.5780   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3385    2.2805    2.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474    2.5096    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    0.8224    3.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5616   -0.8060    3.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543    0.7051    3.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -1.7768   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -0.8086   -1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190   -1.7717    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    1.2142   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    1.9717   -0.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855    2.4211   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200    2.3272    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    0.2710   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -1.3357   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -1.0396   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    0.6609   -1.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636   -1.8240    0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1885   -2.0457    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6194   -2.3744    2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5777   -3.4756    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2919   -4.1188    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2149   -2.8361   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6264   -3.1276   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3689   -3.2218   -0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5766   -1.1152    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2039   -2.7292    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2681   -1.9049    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1132   -1.5518   -1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7609    0.3069   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7103   -2.4729   -3.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5909   -0.1700   -3.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4141   -0.5428   -2.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9338   -2.9035   -4.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0154   -0.8709   -1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    0.6724   -2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3999    1.8029   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3954    3.8756   -2.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5487    3.7479   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2973    2.0367   -3.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0824    4.4426   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7717    3.3186    0.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    2.3653    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322    4.7708    0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0604    2.1650   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1754    4.2371   -1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5329    1.5764    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0537    0.5172    2.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    1.3186    3.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.9348    2.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973   -2.3673    2.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7292   -1.1974    3.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788   -1.4662    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.6072    3.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878   -1.1839    3.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -1.4388    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -0.4611    3.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4119    2.4544    2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290    1.9339    3.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    2.7671    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2742   -1.2630   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6810   -1.1937    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -2.5458    1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0040858 (Elatoside D)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.004   5.572   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.004   4.029   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.672   3.259   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.669   1.722   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.396   1.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.003   1.719   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.400   0.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.337   5.569   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.337   4.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.900   3.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.668   4.029   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.336   3.259   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.336   1.722   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.670   0.949   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.608  -0.344   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.668  -0.588   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.333  -1.358   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.004  -0.590   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.001   0.952   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.001   2.489   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.660   7.520   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.669   6.339   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.681   7.520   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.331   1.719   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.665   0.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.665  -0.588   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.000  -1.358   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.332  -0.590   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.334   0.949   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.666   1.722   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.001   0.952   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -9.333   1.719   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.666  -5.980   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.334  -5.207   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.000  -5.980   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.000  -7.520   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.999   4.029   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.666   3.259   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.332   4.029   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.333  -5.980   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.665  -5.210   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.668  -3.668   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.333  -2.898   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.001  -3.670   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.324  -2.538   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.331  -1.360   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.343  -2.541   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.004   0.949   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.001   2.492   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       9.336   3.262   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      10.670   2.489   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.670   0.949   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.005   0.182   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.005  -1.360   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.337  -2.128   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.002   4.802   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      12.002   3.259   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.337   2.489   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.337   0.952   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      14.671   0.180   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      14.671   3.259   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -12.002  -2.903   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -12.002  -1.360   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -13.334  -0.593   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -13.334   0.947   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0     -14.671   1.719   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -13.334   4.027   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -12.002   3.259   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -12.000   1.717   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -10.665   0.947   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -10.668  -0.590   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -9.333  -1.363   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -8.001  -0.590   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -6.666  -1.360   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -6.666  -2.898   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      -5.332  -3.670   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -3.997  -2.900   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -14.666  -1.363   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   49                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   10   14                                             
CONECT    7    6                                                            
CONECT    8    9   22                                                       
CONECT    9    3    8   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14    6   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   46                                                  
CONECT   19   13   18   20   24                                             
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1    8   21   23                                             
CONECT   23   22                                                            
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   46                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   74                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32   73                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   33   35   76                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35                                                            
CONECT   37   38                                                            
CONECT   38   30   37   39                                                  
CONECT   39   38                                                            
CONECT   40   41                                                            
CONECT   41   35   40   42                                                  
CONECT   42   41   43   77                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   18   26   45   47                                             
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49    3   48   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   57                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   57                                                            
CONECT   57   51   56   58                                                  
CONECT   58   57   59   61                                                  
CONECT   59   53   58   60                                                  
CONECT   60   59                                                            
CONECT   61   58                                                            
CONECT   62   63                                                            
CONECT   63   62   64   71                                                  
CONECT   64   63   65   78                                                  
CONECT   65   64   66   69                                                  
CONECT   66   65                                                            
CONECT   67   68                                                            
CONECT   68   67   69                                                       
CONECT   69   65   68   70                                                  
CONECT   70   69   71                                                       
CONECT   71   63   70   72                                                  
CONECT   72   71   73                                                       
CONECT   73   31   72   74                                                  
CONECT   74   28   73   75                                                  
CONECT   75   74   76                                                       
CONECT   76   34   75   77                                                  
CONECT   77   42   76                                                       
CONECT   78   64                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  172    0
END
Download

3D PDB for HMDB0040858 (Elatoside D)

COMPND    HMDB0040858
HETATM    1  C1  UNL     1       7.691   1.660   4.892  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.721   0.953   3.531  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.937   1.561   2.808  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.983  -0.469   3.724  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.971  -1.506   3.427  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.120  -1.020   2.228  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.022  -1.025   1.087  1.00  0.00           C  
HETATM    8  O1  UNL     1       8.187  -1.555   1.255  1.00  0.00           O  
HETATM    9  O2  UNL     1       6.826  -0.550  -0.172  1.00  0.00           O  
HETATM   10  C8  UNL     1       7.763  -0.616  -1.227  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.183  -1.431  -2.206  1.00  0.00           O  
HETATM   12  C9  UNL     1       8.042  -1.815  -3.201  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.485  -3.248  -3.099  1.00  0.00           C  
HETATM   14  O4  UNL     1       9.149  -3.473  -1.909  1.00  0.00           O  
HETATM   15  C11 UNL     1       9.226  -0.905  -3.361  1.00  0.00           C  
HETATM   16  O5  UNL     1      10.305  -1.271  -2.579  1.00  0.00           O  
HETATM   17  C12 UNL     1       8.830   0.522  -3.108  1.00  0.00           C  
HETATM   18  O6  UNL     1       9.969   1.308  -3.147  1.00  0.00           O  
HETATM   19  C13 UNL     1       8.147   0.725  -1.775  1.00  0.00           C  
HETATM   20  O7  UNL     1       6.939   1.441  -1.957  1.00  0.00           O  
HETATM   21  C14 UNL     1       4.997  -1.979   1.913  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.148  -1.431   0.814  1.00  0.00           C  
HETATM   23  C16 UNL     1       3.534  -0.082   1.087  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.745   0.905  -0.038  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.170   0.536   2.304  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.380   1.325   3.009  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.971   1.672   2.765  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.409   1.021   1.562  1.00  0.00           C  
HETATM   29  C22 UNL     1      -0.087   1.067   1.436  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.400   2.475   0.888  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.893   0.922   2.679  1.00  0.00           C  
HETATM   32  C25 UNL     1      -2.076  -0.030   2.531  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.853   0.333   1.273  1.00  0.00           C  
HETATM   34  O8  UNL     1      -4.013  -0.405   1.139  1.00  0.00           O  
HETATM   35  C27 UNL     1      -5.162   0.232   1.517  1.00  0.00           C  
HETATM   36  O9  UNL     1      -5.747  -0.544   2.497  1.00  0.00           O  
HETATM   37  C28 UNL     1      -7.095  -0.706   2.442  1.00  0.00           C  
HETATM   38  C29 UNL     1      -7.849   0.506   2.873  1.00  0.00           C  
HETATM   39  O10 UNL     1      -7.190   1.493   3.280  1.00  0.00           O  
HETATM   40  O11 UNL     1      -9.225   0.600   2.848  1.00  0.00           O  
HETATM   41  C30 UNL     1      -7.610  -1.361   1.214  1.00  0.00           C  
HETATM   42  O12 UNL     1      -7.622  -2.755   1.338  1.00  0.00           O  
HETATM   43  C31 UNL     1      -6.824  -0.918   0.001  1.00  0.00           C  
HETATM   44  O13 UNL     1      -6.028  -1.936  -0.468  1.00  0.00           O  
HETATM   45  C32 UNL     1      -6.403  -2.334  -1.741  1.00  0.00           C  
HETATM   46  O14 UNL     1      -6.894  -3.629  -1.766  1.00  0.00           O  
HETATM   47  C33 UNL     1      -6.407  -4.425  -2.765  1.00  0.00           C  
HETATM   48  C34 UNL     1      -7.285  -5.672  -2.850  1.00  0.00           C  
HETATM   49  O15 UNL     1      -7.257  -6.372  -1.641  1.00  0.00           O  
HETATM   50  C35 UNL     1      -6.422  -3.809  -4.140  1.00  0.00           C  
HETATM   51  O16 UNL     1      -7.703  -3.805  -4.687  1.00  0.00           O  
HETATM   52  C36 UNL     1      -5.874  -2.419  -4.182  1.00  0.00           C  
HETATM   53  O17 UNL     1      -6.830  -1.537  -4.623  1.00  0.00           O  
HETATM   54  C37 UNL     1      -5.354  -2.092  -2.792  1.00  0.00           C  
HETATM   55  O18 UNL     1      -4.197  -2.832  -2.608  1.00  0.00           O  
HETATM   56  C38 UNL     1      -6.122   0.357   0.357  1.00  0.00           C  
HETATM   57  O19 UNL     1      -5.457   0.992  -0.665  1.00  0.00           O  
HETATM   58  C39 UNL     1      -5.997   2.240  -0.968  1.00  0.00           C  
HETATM   59  O20 UNL     1      -5.086   3.153  -0.385  1.00  0.00           O  
HETATM   60  C40 UNL     1      -5.470   4.450  -0.571  1.00  0.00           C  
HETATM   61  C41 UNL     1      -6.875   4.768  -0.088  1.00  0.00           C  
HETATM   62  O21 UNL     1      -7.084   6.122  -0.355  1.00  0.00           O  
HETATM   63  C42 UNL     1      -5.229   4.815  -2.002  1.00  0.00           C  
HETATM   64  O22 UNL     1      -5.856   6.036  -2.313  1.00  0.00           O  
HETATM   65  C43 UNL     1      -5.627   3.758  -2.939  1.00  0.00           C  
HETATM   66  O23 UNL     1      -4.506   3.448  -3.754  1.00  0.00           O  
HETATM   67  C44 UNL     1      -6.204   2.494  -2.399  1.00  0.00           C  
HETATM   68  O24 UNL     1      -7.559   2.431  -2.730  1.00  0.00           O  
HETATM   69  C45 UNL     1      -2.004   0.147   0.064  1.00  0.00           C  
HETATM   70  C46 UNL     1      -2.216   1.106  -1.054  1.00  0.00           C  
HETATM   71  C47 UNL     1      -2.317  -1.242  -0.530  1.00  0.00           C  
HETATM   72  C48 UNL     1      -0.566   0.011   0.492  1.00  0.00           C  
HETATM   73  C49 UNL     1       0.401  -0.206  -0.618  1.00  0.00           C  
HETATM   74  C50 UNL     1       1.583  -0.927  -0.002  1.00  0.00           C  
HETATM   75  C51 UNL     1       2.036  -0.314   1.310  1.00  0.00           C  
HETATM   76  C52 UNL     1       1.923  -1.270   2.458  1.00  0.00           C  
HETATM   77  C53 UNL     1       5.543   0.246   2.718  1.00  0.00           C  
HETATM   78  C54 UNL     1       6.525   1.380   2.715  1.00  0.00           C  
HETATM   79  H1  UNL     1       7.248   2.661   4.752  1.00  0.00           H  
HETATM   80  H2  UNL     1       8.754   1.738   5.229  1.00  0.00           H  
HETATM   81  H3  UNL     1       7.086   1.078   5.585  1.00  0.00           H  
HETATM   82  H4  UNL     1       8.637   2.381   2.137  1.00  0.00           H  
HETATM   83  H5  UNL     1       9.671   1.924   3.543  1.00  0.00           H  
HETATM   84  H6  UNL     1       9.358   0.763   2.164  1.00  0.00           H  
HETATM   85  H7  UNL     1       8.960  -0.818   3.269  1.00  0.00           H  
HETATM   86  H8  UNL     1       8.223  -0.611   4.841  1.00  0.00           H  
HETATM   87  H9  UNL     1       6.248  -1.651   4.267  1.00  0.00           H  
HETATM   88  H10 UNL     1       7.441  -2.456   3.156  1.00  0.00           H  
HETATM   89  H11 UNL     1       8.678  -1.112  -0.852  1.00  0.00           H  
HETATM   90  H12 UNL     1       7.451  -1.733  -4.163  1.00  0.00           H  
HETATM   91  H13 UNL     1       9.161  -3.448  -3.946  1.00  0.00           H  
HETATM   92  H14 UNL     1       7.583  -3.907  -3.186  1.00  0.00           H  
HETATM   93  H15 UNL     1       9.274  -4.456  -1.829  1.00  0.00           H  
HETATM   94  H16 UNL     1       9.559  -0.972  -4.415  1.00  0.00           H  
HETATM   95  H17 UNL     1      10.953  -0.540  -2.481  1.00  0.00           H  
HETATM   96  H18 UNL     1       8.138   0.813  -3.928  1.00  0.00           H  
HETATM   97  H19 UNL     1      10.377   1.456  -2.259  1.00  0.00           H  
HETATM   98  H20 UNL     1       8.781   1.243  -1.047  1.00  0.00           H  
HETATM   99  H21 UNL     1       7.117   2.098  -2.671  1.00  0.00           H  
HETATM  100  H22 UNL     1       4.475  -2.369   2.786  1.00  0.00           H  
HETATM  101  H23 UNL     1       5.521  -2.883   1.470  1.00  0.00           H  
HETATM  102  H24 UNL     1       3.361  -2.221   0.606  1.00  0.00           H  
HETATM  103  H25 UNL     1       4.735  -1.394  -0.115  1.00  0.00           H  
HETATM  104  H26 UNL     1       3.786   1.961   0.371  1.00  0.00           H  
HETATM  105  H27 UNL     1       2.928   0.902  -0.791  1.00  0.00           H  
HETATM  106  H28 UNL     1       4.660   0.793  -0.607  1.00  0.00           H  
HETATM  107  H29 UNL     1       3.817   1.810   3.919  1.00  0.00           H  
HETATM  108  H30 UNL     1       1.450   1.399   3.717  1.00  0.00           H  
HETATM  109  H31 UNL     1       1.911   2.785   2.614  1.00  0.00           H  
HETATM  110  H32 UNL     1       1.827   1.650   0.698  1.00  0.00           H  
HETATM  111  H33 UNL     1       0.363   3.141   1.381  1.00  0.00           H  
HETATM  112  H34 UNL     1      -0.210   2.571  -0.174  1.00  0.00           H  
HETATM  113  H35 UNL     1      -1.359   2.852   1.264  1.00  0.00           H  
HETATM  114  H36 UNL     1      -1.386   1.902   2.980  1.00  0.00           H  
HETATM  115  H37 UNL     1      -0.381   0.605   3.584  1.00  0.00           H  
HETATM  116  H38 UNL     1      -2.761   0.197   3.393  1.00  0.00           H  
HETATM  117  H39 UNL     1      -1.747  -1.039   2.622  1.00  0.00           H  
HETATM  118  H40 UNL     1      -3.200   1.364   1.497  1.00  0.00           H  
HETATM  119  H41 UNL     1      -4.978   1.242   1.962  1.00  0.00           H  
HETATM  120  H42 UNL     1      -7.322  -1.451   3.297  1.00  0.00           H  
HETATM  121  H43 UNL     1      -9.691   0.524   3.763  1.00  0.00           H  
HETATM  122  H44 UNL     1      -8.668  -1.029   1.065  1.00  0.00           H  
HETATM  123  H45 UNL     1      -8.549  -3.085   1.505  1.00  0.00           H  
HETATM  124  H46 UNL     1      -7.576  -0.656  -0.804  1.00  0.00           H  
HETATM  125  H47 UNL     1      -7.276  -1.687  -2.043  1.00  0.00           H  
HETATM  126  H48 UNL     1      -5.373  -4.828  -2.548  1.00  0.00           H  
HETATM  127  H49 UNL     1      -6.914  -6.359  -3.646  1.00  0.00           H  
HETATM  128  H50 UNL     1      -8.336  -5.438  -3.072  1.00  0.00           H  
HETATM  129  H51 UNL     1      -7.967  -5.995  -1.047  1.00  0.00           H  
HETATM  130  H52 UNL     1      -5.799  -4.469  -4.801  1.00  0.00           H  
HETATM  131  H53 UNL     1      -7.783  -4.400  -5.470  1.00  0.00           H  
HETATM  132  H54 UNL     1      -4.969  -2.397  -4.839  1.00  0.00           H  
HETATM  133  H55 UNL     1      -7.750  -1.881  -4.552  1.00  0.00           H  
HETATM  134  H56 UNL     1      -5.051  -1.030  -2.829  1.00  0.00           H  
HETATM  135  H57 UNL     1      -3.752  -3.058  -3.453  1.00  0.00           H  
HETATM  136  H58 UNL     1      -6.963   1.068   0.646  1.00  0.00           H  
HETATM  137  H59 UNL     1      -6.905   2.362  -0.344  1.00  0.00           H  
HETATM  138  H60 UNL     1      -4.740   5.073   0.031  1.00  0.00           H  
HETATM  139  H61 UNL     1      -7.639   4.213  -0.660  1.00  0.00           H  
HETATM  140  H62 UNL     1      -6.955   4.623   0.996  1.00  0.00           H  
HETATM  141  H63 UNL     1      -7.295   6.602   0.477  1.00  0.00           H  
HETATM  142  H64 UNL     1      -4.115   5.000  -2.081  1.00  0.00           H  
HETATM  143  H65 UNL     1      -5.278   6.801  -2.049  1.00  0.00           H  
HETATM  144  H66 UNL     1      -6.341   4.211  -3.697  1.00  0.00           H  
HETATM  145  H67 UNL     1      -3.683   3.692  -3.242  1.00  0.00           H  
HETATM  146  H68 UNL     1      -5.751   1.626  -2.966  1.00  0.00           H  
HETATM  147  H69 UNL     1      -7.722   2.217  -3.680  1.00  0.00           H  
HETATM  148  H70 UNL     1      -3.024   0.779  -1.777  1.00  0.00           H  
HETATM  149  H71 UNL     1      -2.567   2.068  -0.644  1.00  0.00           H  
HETATM  150  H72 UNL     1      -1.331   1.205  -1.725  1.00  0.00           H  
HETATM  151  H73 UNL     1      -2.143  -1.228  -1.630  1.00  0.00           H  
HETATM  152  H74 UNL     1      -3.371  -1.486  -0.366  1.00  0.00           H  
HETATM  153  H75 UNL     1      -1.680  -2.013  -0.078  1.00  0.00           H  
HETATM  154  H76 UNL     1      -0.553  -0.960   1.074  1.00  0.00           H  
HETATM  155  H77 UNL     1       0.624   0.738  -1.105  1.00  0.00           H  
HETATM  156  H78 UNL     1      -0.089  -0.891  -1.352  1.00  0.00           H  
HETATM  157  H79 UNL     1       2.351  -1.049  -0.755  1.00  0.00           H  
HETATM  158  H80 UNL     1       1.183  -1.956   0.250  1.00  0.00           H  
HETATM  159  H81 UNL     1       2.623  -0.962   3.257  1.00  0.00           H  
HETATM  160  H82 UNL     1       0.924  -1.252   2.945  1.00  0.00           H  
HETATM  161  H83 UNL     1       2.082  -2.318   2.125  1.00  0.00           H  
HETATM  162  H84 UNL     1       5.416   0.074   3.871  1.00  0.00           H  
HETATM  163  H85 UNL     1       6.780   1.773   1.725  1.00  0.00           H  
HETATM  164  H86 UNL     1       6.041   2.211   3.264  1.00  0.00           H  
CONECT    1    2   79   80   81
CONECT    2    3    4   78
CONECT    3   82   83   84
CONECT    4    5   85   86
CONECT    5    6   87   88
CONECT    6    7   21   77
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   89
CONECT   11   12
CONECT   12   13   15   90
CONECT   13   14   91   92
CONECT   14   93
CONECT   15   16   17   94
CONECT   16   95
CONECT   17   18   19   96
CONECT   18   97
CONECT   19   20   98
CONECT   20   99
CONECT   21   22  100  101
CONECT   22   23  102  103
CONECT   23   24   25   75
CONECT   24  104  105  106
CONECT   25   26   26   77
CONECT   26   27  107
CONECT   27   28  108  109
CONECT   28   29   75  110
CONECT   29   30   31   72
CONECT   30  111  112  113
CONECT   31   32  114  115
CONECT   32   33  116  117
CONECT   33   34   69  118
CONECT   34   35
CONECT   35   36   56  119
CONECT   36   37
CONECT   37   38   41  120
CONECT   38   39   39   40
CONECT   40  121
CONECT   41   42   43  122
CONECT   42  123
CONECT   43   44   56  124
CONECT   44   45
CONECT   45   46   54  125
CONECT   46   47
CONECT   47   48   50  126
CONECT   48   49  127  128
CONECT   49  129
CONECT   50   51   52  130
CONECT   51  131
CONECT   52   53   54  132
CONECT   53  133
CONECT   54   55  134
CONECT   55  135
CONECT   56   57  136
CONECT   57   58
CONECT   58   59   67  137
CONECT   59   60
CONECT   60   61   63  138
CONECT   61   62  139  140
CONECT   62  141
CONECT   63   64   65  142
CONECT   64  143
CONECT   65   66   67  144
CONECT   66  145
CONECT   67   68  146
CONECT   68  147
CONECT   69   70   71   72
CONECT   70  148  149  150
CONECT   71  151  152  153
CONECT   72   73  154
CONECT   73   74  155  156
CONECT   74   75  157  158
CONECT   75   76
CONECT   76  159  160  161
CONECT   77   78  162
CONECT   78  163  164
END
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SMILES for HMDB0040858 (Elatoside D)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
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INCHI for HMDB0040858 (Elatoside D)

InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-42(77-45-37(65)34(62)31(59)25(20-56)72-45)40(39(67)41(76-47)43(68)69)75-44-36(64)33(61)30(58)24(19-55)71-44/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylateGenerator, HMDB
Chemical FormulaC54H86O24
Average Molecular Weight1119.2462
Monoisotopic Molecular Weight1118.55090368
IUPAC Name6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
Traditional Name6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid
CAS Registry Number156856-40-5
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C54H86O24/c1-49(2)14-16-54(48(70)78-46-38(66)35(63)32(60)26(21-57)73-46)17-15-52(6)22(23(54)18-49)8-9-28-51(5)12-11-29(50(3,4)27(51)10-13-53(28,52)7)74-47-42(77-45-37(65)34(62)31(59)25(20-56)72-45)40(39(67)41(76-47)43(68)69)75-44-36(64)33(61)30(58)24(19-55)71-44/h8,23-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)
InChI KeyYSCJAYPKBYRXEZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTerpene glycosides
Direct ParentTriterpene saponins
Alternative Parents
Substituents
  • Triterpene saponin
  • Triterpenoid
  • Oligosaccharide
  • Fatty acyl glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Hydroxy acid
  • Pyran
  • Oxane
  • Carboxylic acid ester
  • Secondary alcohol
  • Organoheterocyclic compound
  • Oxacycle
  • Carboxylic acid
  • Acetal
  • Carboxylic acid derivative
  • Polyol
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point188.5 - 189.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.84 g/LALOGPS
logP0.93ALOGPS
logP-0.67ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)3.34ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count23ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area391.2 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity263.16 m³·mol⁻¹ChemAxon
Polarizability118.46 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-365.64130932474
DeepCCS[M+Na]+339.6630932474
AllCCS[M+H]+329.232859911
AllCCS[M+H-H2O]+329.632859911
AllCCS[M+NH4]+328.832859911
AllCCS[M+Na]+328.732859911
AllCCS[M-H]-279.432859911
AllCCS[M+Na-2H]-285.632859911
AllCCS[M+HCOO]-292.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside D 10V, Positive-QTOFsplash10-0k9i-0300202309-01714e0af43b32adad152015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside D 20V, Positive-QTOFsplash10-0ktu-0200405907-09f43bfd5ff6e25559b82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside D 40V, Positive-QTOFsplash10-052f-1100502904-47a57335a2ba783d2b692015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside D 10V, Negative-QTOFsplash10-05mt-5400111049-7d499f4ba338e90da4892015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside D 20V, Negative-QTOFsplash10-02bb-9500114327-1b0ad2685f1ec36e56d62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside D 40V, Negative-QTOFsplash10-00or-4910104114-537701a7602b3af362142015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside D 10V, Negative-QTOFsplash10-014i-1900000003-5dd645d43c489e150b442021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside D 20V, Negative-QTOFsplash10-066r-9500000002-bbe555ff8020c0164bda2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside D 40V, Negative-QTOFsplash10-0a4i-7200000409-50d30e29ca1abf0627552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside D 10V, Positive-QTOFsplash10-0gb9-1900101108-05b4206646844858da5a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside D 20V, Positive-QTOFsplash10-00ks-0900601203-7b575d58b876dd25c23b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside D 40V, Positive-QTOFsplash10-01dj-9412001513-1cbaf7962639039af33d2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020686
KNApSAcK IDC00039105
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14488085
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.