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Showing metabocard for Elatoside K (HMDB0040854)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:27:11 UTC
Update Date2022-03-07 02:56:46 UTC
HMDB IDHMDB0040854
Secondary Accession Numbers
  • HMDB40854
Metabolite Identification
Common NameElatoside K
DescriptionElatoside K 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 K.
Structure
Data?1563863595
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040854 (Elatoside K)


  Mrv0541 02241207592D          

 76 84  0  0  0  0            999 V2000
    3.9229    3.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9229    2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    0.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984    2.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243    1.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    2.1863    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 HMDB0040854 (Elatoside K)

HMDB0040854
     RDKit          3D
Elatoside K
160168  0  0  0  0  0  0  0  0999 V2000
    7.2033   -3.1003    2.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810   -2.0663    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0207   -2.8498   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159   -1.1249    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0231    0.0935    2.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638    0.6524    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    1.0682    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6758    2.2146   -0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365    0.3238   -0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370    0.6863   -2.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033   -0.2001   -2.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687   -0.5716   -4.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.4132   -5.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    0.6682   -5.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462   -1.0686   -3.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658   -2.4679   -3.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240   -0.4547   -2.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5673   -0.1641   -2.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5351    0.8449   -2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0559    1.2345   -0.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    1.8838    2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    2.1975    2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    1.0072    2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    0.4166    3.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4102    0.7367   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0392    4.0735   -2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2738    5.2286   -2.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9405    3.0206   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1921    2.5663    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    0.1164    2.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    0.7031    3.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2196    0.2931    2.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    0.3779    3.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397    0.2018    3.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    1.2797    2.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    2.6145    3.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -0.4760    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0040854 (Elatoside K)


  Mrv0541 02241207592D          

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    7.5421    0.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.6118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2131   -0.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 63  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 18 60  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  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 60  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 45  1  0  0  0  0
 31 32  2  0  0  0  0
 31 54  1  0  0  0  0
 33 34  1  0  0  0  0
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 34 35  1  0  0  0  0
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 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 75  1  0  0  0  0
 73 74  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040854

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(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/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)32(59)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-41(75-43-35(62)30(57)24(56)21-69-43)39(38(65)40(74-46)42(66)67)73-44-36(63)33(60)31(58)25(19-54)70-44/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)

> <INCHI_KEY>
CAVHSWOJPOOWEG-UHFFFAOYSA-N

> <FORMULA>
C53H84O23

> <MOLECULAR_WEIGHT>
1089.2203

> <EXACT_MASS>
1088.540338994

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
114.17597678859381

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
-0.035132116999999685

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.804573966160822

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3740542395275654

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621636626149

> <JCHEM_POLAR_SURFACE_AREA>
370.9700000000001

> <JCHEM_REFRACTIVITY>
257.2005000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.90e-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040854 (Elatoside K)

HMDB0040854
     RDKit          3D
Elatoside K
160168  0  0  0  0  0  0  0  0999 V2000
    7.2033   -3.1003    2.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810   -2.0663    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0207   -2.8498   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5159   -1.1249    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0231    0.0935    2.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638    0.6524    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    1.0682    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6758    2.2146   -0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365    0.3238   -0.7713 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0370    0.6863   -2.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5033   -0.2001   -2.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687   -0.5716   -4.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.4132   -5.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    0.6682   -5.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462   -1.0686   -3.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658   -2.4679   -3.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2240   -0.4547   -2.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5673   -0.1641   -2.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5351    0.8449   -2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0559    1.2345   -0.9032 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130    1.8838    2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    2.1975    2.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0051    1.0072    2.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    0.4166    3.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767    0.0083    1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -0.3699    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.1473    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    1.2680    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    1.3358    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2250    2.7140    1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.9328    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7093    1.2114    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601    0.5584    1.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514   -0.4240    0.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154   -0.2151    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607   -1.2502    1.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3335   -2.4363    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8599   -3.6355    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -4.7909    0.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188   -3.5499    2.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394   -2.3831   -0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0412   -3.5881   -1.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324   -1.2855   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8839   -1.6003   -1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6541   -1.6120   -2.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7960   -0.8149   -2.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7601   -1.4219   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8021   -0.3869   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3693    0.1013   -2.1842 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4708   -2.5286   -2.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8582   -3.4885   -1.1619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4893   -3.0949   -3.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5496   -2.4347   -4.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0760   -3.0677   -2.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545   -3.6791   -3.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2795   -0.0073   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102    0.7367   -0.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963    1.9408   -1.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3159    1.8570   -2.3141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3810    2.9987   -3.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0392    4.0735   -2.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2738    5.2286   -2.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1061    4.3268   -1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6581    5.2589   -0.1788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9405    3.0206   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1921    2.5663    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850    0.1164    2.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    0.7031    3.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -1.4030    2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    0.2931    2.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    0.3779    3.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397    0.2018    3.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513    1.2797    2.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    2.6145    3.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -0.4760    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516   -1.4953    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9325   -3.9327    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1723   -3.4847    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713   -2.5512    3.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1460   -2.8474   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6128   -3.8805   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588   -2.3951   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1574   -1.6815    2.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2233   -0.8432    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8005    0.8886    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8083   -0.0556    3.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277    1.7123   -2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7243   -1.4724   -4.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9343   -0.1094   -6.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8542    1.3455   -4.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139    1.5887   -6.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185   -0.8643   -4.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6243   -2.7018   -3.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1996   -1.1522   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0472   -0.0185   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8958    1.6225   -2.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9296    2.2285   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.7593    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    1.9379    3.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    2.3445    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    3.1386    2.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448    1.0042    4.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840    0.4006    3.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -0.6372    3.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9103   -1.1051   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1330    0.4500   -0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -0.7703    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    2.2225    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    3.2554    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2836    2.6705    1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    3.3647    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    1.6156   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102   -0.1186   -0.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576    0.8527   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.3066    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189    1.3248    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7253    0.7082    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4403   -2.5591    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -4.3588    3.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6629   -2.2031   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490   -3.9726   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3032   -1.1731   -2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1194   -1.3226   -3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3186   -1.8466   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6195   -0.9437   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4101    0.4397   -0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2325    0.5431   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3852   -2.2127   -2.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2180   -2.9897   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7519   -4.1551   -3.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2389   -2.8073   -4.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1068   -3.5750   -1.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7700   -4.3776   -3.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5206    0.5738   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4353    2.2186   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9911    2.8038   -3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758    3.3624   -3.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9748    3.6472   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5200    5.8479   -2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1064    4.6471   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6314    4.9352    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2694    3.1904    0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6762    2.0752   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871    0.0493    4.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    0.8568    4.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    1.6670    3.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871   -1.8026    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -1.6675    3.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -1.9730    2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967   -0.6865    1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2631    1.2617    4.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.5007    4.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829   -0.7525    3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365    0.2055    4.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    2.7302    4.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    3.4727    2.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    2.6964    4.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546   -1.0054    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354   -2.3844    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719   -1.1431   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 76160  1  0
M  END
Download

PDB for HMDB0040854 (Elatoside K)

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  C   UNK     0       7.323   5.644   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.323   4.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.991   3.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.991   1.789   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.764   1.081   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.337   1.774   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.107   0.439   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.664   5.634   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.664   4.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.219   3.270   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.992   4.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.660   3.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.660   1.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.002   1.004   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.339   0.236   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.002  -0.536   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.675  -1.301   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.654  -0.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.670   1.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.667   2.536   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.969   7.592   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.988   6.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.990   7.585   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.994   1.768   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.337   0.993   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.339  -0.557   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.664  -1.322   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.988  -0.560   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.988   0.970   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.328   1.745   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.328   3.275   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.003   4.040   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -9.997  -1.345   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -11.322  -0.580   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -11.322   0.950   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -12.664   1.725   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -12.664   3.255   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -14.007   4.032   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -12.664  -2.905   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -12.664  -1.355   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.989  -0.590   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.007   0.950   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -15.331   1.715   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.995   1.735   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.670   0.970   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.673  -0.580   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.331  -1.335   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.328  -2.883   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.652  -3.645   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.969  -2.998   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -11.304  -3.768   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -11.301  -5.334   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.541  -6.147   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.673   4.050   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -9.849  -7.592   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -9.849  -6.052   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.555  -5.215   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -7.223  -5.986   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.975  -2.505   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.997  -1.312   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.993  -2.497   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       7.333   1.024   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       7.333   2.561   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.665   3.331   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       9.987   2.680   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      11.319   3.450   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      12.654   2.772   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      13.984   3.542   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      15.331   2.844   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       8.747   0.303   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       9.982   1.119   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      11.440   0.395   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      12.652   1.211   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      14.079   0.488   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      11.440  -1.142   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0     -15.331  -1.365   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   63                                             
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   60                                                  
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   60                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   32   54                                                  
CONECT   32   31                                                            
CONECT   33   34   46                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   34   39   41                                                  
CONECT   41   40   42   76                                                  
CONECT   42   36   41   43                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   30   44   46                                                  
CONECT   46   33   45   47                                                  
CONECT   47   28   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   57                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   56                                                  
CONECT   53   52                                                            
CONECT   54   31                                                            
CONECT   55   56                                                            
CONECT   56   52   55   57                                                  
CONECT   57   49   56   58                                                  
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   18   26   59   61                                             
CONECT   61   60                                                            
CONECT   62   63                                                            
CONECT   63    3   62   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   71                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   73                                                  
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70   71                                                            
CONECT   71   65   70   72                                                  
CONECT   72   71   73   75                                                  
CONECT   73   67   72   74                                                  
CONECT   74   73                                                            
CONECT   75   72                                                            
CONECT   76   41                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  168    0
END
Download

3D PDB for HMDB0040854 (Elatoside K)

COMPND    HMDB0040854
HETATM    1  C1  UNL     1       7.203  -3.100   2.113  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.481  -2.066   1.008  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.021  -2.850  -0.170  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.516  -1.125   1.482  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.023   0.093   2.208  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.764   0.652   1.538  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.064   1.068   0.143  1.00  0.00           C  
HETATM    8  O1  UNL     1       6.676   2.215  -0.279  1.00  0.00           O  
HETATM    9  O2  UNL     1       7.737   0.324  -0.771  1.00  0.00           O  
HETATM   10  C8  UNL     1       8.037   0.686  -2.119  1.00  0.00           C  
HETATM   11  O3  UNL     1       7.503  -0.200  -2.995  1.00  0.00           O  
HETATM   12  C9  UNL     1       8.269  -0.572  -4.046  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.341   0.413  -5.192  1.00  0.00           C  
HETATM   14  O4  UNL     1       7.101   0.668  -5.747  1.00  0.00           O  
HETATM   15  C11 UNL     1       9.646  -1.069  -3.752  1.00  0.00           C  
HETATM   16  O5  UNL     1       9.666  -2.468  -3.582  1.00  0.00           O  
HETATM   17  C12 UNL     1      10.224  -0.455  -2.520  1.00  0.00           C  
HETATM   18  O6  UNL     1      11.567  -0.164  -2.746  1.00  0.00           O  
HETATM   19  C13 UNL     1       9.535   0.845  -2.158  1.00  0.00           C  
HETATM   20  O7  UNL     1      10.056   1.234  -0.903  1.00  0.00           O  
HETATM   21  C14 UNL     1       6.313   1.884   2.289  1.00  0.00           C  
HETATM   22  C15 UNL     1       4.856   2.197   2.171  1.00  0.00           C  
HETATM   23  C16 UNL     1       4.005   1.007   2.564  1.00  0.00           C  
HETATM   24  C17 UNL     1       4.491   0.417   3.894  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.377   0.008   1.533  1.00  0.00           C  
HETATM   26  C19 UNL     1       3.585  -0.370   0.619  1.00  0.00           C  
HETATM   27  C20 UNL     1       2.208   0.147   0.487  1.00  0.00           C  
HETATM   28  C21 UNL     1       1.822   1.268   1.376  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.328   1.336   1.466  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.225   2.714   1.665  1.00  0.00           C  
HETATM   31  C24 UNL     1      -0.225   0.933   0.104  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.709   1.211   0.127  1.00  0.00           C  
HETATM   33  C26 UNL     1      -2.460   0.558   1.230  1.00  0.00           C  
HETATM   34  O8  UNL     1      -3.251  -0.424   0.639  1.00  0.00           O  
HETATM   35  C27 UNL     1      -4.615  -0.215   0.706  1.00  0.00           C  
HETATM   36  O9  UNL     1      -5.161  -1.250   1.423  1.00  0.00           O  
HETATM   37  C28 UNL     1      -5.333  -2.436   0.738  1.00  0.00           C  
HETATM   38  C29 UNL     1      -4.860  -3.636   1.426  1.00  0.00           C  
HETATM   39  O10 UNL     1      -4.899  -4.791   0.941  1.00  0.00           O  
HETATM   40  O11 UNL     1      -4.319  -3.550   2.717  1.00  0.00           O  
HETATM   41  C30 UNL     1      -4.739  -2.383  -0.676  1.00  0.00           C  
HETATM   42  O12 UNL     1      -5.041  -3.588  -1.341  1.00  0.00           O  
HETATM   43  C31 UNL     1      -5.532  -1.286  -1.358  1.00  0.00           C  
HETATM   44  O13 UNL     1      -6.884  -1.600  -1.161  1.00  0.00           O  
HETATM   45  C32 UNL     1      -7.654  -1.612  -2.285  1.00  0.00           C  
HETATM   46  O14 UNL     1      -8.796  -0.815  -2.165  1.00  0.00           O  
HETATM   47  C33 UNL     1      -9.760  -1.422  -1.368  1.00  0.00           C  
HETATM   48  C34 UNL     1     -10.802  -0.387  -1.012  1.00  0.00           C  
HETATM   49  O15 UNL     1     -11.369   0.101  -2.184  1.00  0.00           O  
HETATM   50  C35 UNL     1     -10.471  -2.529  -2.101  1.00  0.00           C  
HETATM   51  O16 UNL     1     -10.858  -3.488  -1.162  1.00  0.00           O  
HETATM   52  C36 UNL     1      -9.489  -3.095  -3.107  1.00  0.00           C  
HETATM   53  O17 UNL     1      -9.550  -2.435  -4.320  1.00  0.00           O  
HETATM   54  C37 UNL     1      -8.076  -3.068  -2.548  1.00  0.00           C  
HETATM   55  O18 UNL     1      -7.254  -3.679  -3.457  1.00  0.00           O  
HETATM   56  C38 UNL     1      -5.280  -0.007  -0.612  1.00  0.00           C  
HETATM   57  O19 UNL     1      -6.410   0.737  -0.621  1.00  0.00           O  
HETATM   58  C39 UNL     1      -6.396   1.941  -1.266  1.00  0.00           C  
HETATM   59  O20 UNL     1      -7.316   1.857  -2.314  1.00  0.00           O  
HETATM   60  C40 UNL     1      -7.381   2.999  -3.083  1.00  0.00           C  
HETATM   61  C41 UNL     1      -8.039   4.074  -2.237  1.00  0.00           C  
HETATM   62  O21 UNL     1      -8.274   5.229  -2.955  1.00  0.00           O  
HETATM   63  C42 UNL     1      -7.106   4.327  -1.063  1.00  0.00           C  
HETATM   64  O22 UNL     1      -7.658   5.259  -0.179  1.00  0.00           O  
HETATM   65  C43 UNL     1      -6.940   3.021  -0.336  1.00  0.00           C  
HETATM   66  O23 UNL     1      -8.192   2.566   0.114  1.00  0.00           O  
HETATM   67  C44 UNL     1      -1.685   0.116   2.420  1.00  0.00           C  
HETATM   68  C45 UNL     1      -2.346   0.703   3.665  1.00  0.00           C  
HETATM   69  C46 UNL     1      -1.939  -1.403   2.548  1.00  0.00           C  
HETATM   70  C47 UNL     1      -0.220   0.293   2.397  1.00  0.00           C  
HETATM   71  C48 UNL     1       0.435   0.378   3.742  1.00  0.00           C  
HETATM   72  C49 UNL     1       1.940   0.202   3.565  1.00  0.00           C  
HETATM   73  C50 UNL     1       2.551   1.280   2.685  1.00  0.00           C  
HETATM   74  C51 UNL     1       2.475   2.614   3.409  1.00  0.00           C  
HETATM   75  C52 UNL     1       5.773  -0.476   1.638  1.00  0.00           C  
HETATM   76  C53 UNL     1       6.152  -1.495   0.626  1.00  0.00           C  
HETATM   77  H1  UNL     1       7.932  -3.933   2.040  1.00  0.00           H  
HETATM   78  H2  UNL     1       6.172  -3.485   2.022  1.00  0.00           H  
HETATM   79  H3  UNL     1       7.271  -2.551   3.073  1.00  0.00           H  
HETATM   80  H4  UNL     1       9.146  -2.847  -0.186  1.00  0.00           H  
HETATM   81  H5  UNL     1       7.613  -3.881  -0.128  1.00  0.00           H  
HETATM   82  H6  UNL     1       7.659  -2.395  -1.122  1.00  0.00           H  
HETATM   83  H7  UNL     1       9.157  -1.682   2.235  1.00  0.00           H  
HETATM   84  H8  UNL     1       9.223  -0.843   0.677  1.00  0.00           H  
HETATM   85  H9  UNL     1       8.800   0.889   2.100  1.00  0.00           H  
HETATM   86  H10 UNL     1       7.808  -0.056   3.264  1.00  0.00           H  
HETATM   87  H11 UNL     1       7.628   1.712  -2.364  1.00  0.00           H  
HETATM   88  H12 UNL     1       7.724  -1.472  -4.511  1.00  0.00           H  
HETATM   89  H13 UNL     1       8.934  -0.109  -6.000  1.00  0.00           H  
HETATM   90  H14 UNL     1       8.854   1.345  -4.973  1.00  0.00           H  
HETATM   91  H15 UNL     1       7.114   1.589  -6.113  1.00  0.00           H  
HETATM   92  H16 UNL     1      10.318  -0.864  -4.628  1.00  0.00           H  
HETATM   93  H17 UNL     1      10.624  -2.702  -3.451  1.00  0.00           H  
HETATM   94  H18 UNL     1      10.200  -1.152  -1.635  1.00  0.00           H  
HETATM   95  H19 UNL     1      12.047  -0.018  -1.869  1.00  0.00           H  
HETATM   96  H20 UNL     1       9.896   1.622  -2.857  1.00  0.00           H  
HETATM   97  H21 UNL     1       9.930   2.229  -0.784  1.00  0.00           H  
HETATM   98  H22 UNL     1       6.844   2.759   1.799  1.00  0.00           H  
HETATM   99  H23 UNL     1       6.700   1.938   3.333  1.00  0.00           H  
HETATM  100  H24 UNL     1       4.656   2.345   1.065  1.00  0.00           H  
HETATM  101  H25 UNL     1       4.628   3.139   2.632  1.00  0.00           H  
HETATM  102  H26 UNL     1       4.145   1.004   4.770  1.00  0.00           H  
HETATM  103  H27 UNL     1       5.584   0.401   3.985  1.00  0.00           H  
HETATM  104  H28 UNL     1       4.145  -0.637   3.896  1.00  0.00           H  
HETATM  105  H29 UNL     1       3.910  -1.105  -0.112  1.00  0.00           H  
HETATM  106  H30 UNL     1       2.133   0.450  -0.603  1.00  0.00           H  
HETATM  107  H31 UNL     1       1.559  -0.770   0.643  1.00  0.00           H  
HETATM  108  H32 UNL     1       2.136   2.223   0.853  1.00  0.00           H  
HETATM  109  H33 UNL     1      -0.171   3.255   0.671  1.00  0.00           H  
HETATM  110  H34 UNL     1      -1.284   2.671   1.931  1.00  0.00           H  
HETATM  111  H35 UNL     1       0.270   3.365   2.362  1.00  0.00           H  
HETATM  112  H36 UNL     1       0.190   1.616  -0.690  1.00  0.00           H  
HETATM  113  H37 UNL     1      -0.110  -0.119  -0.141  1.00  0.00           H  
HETATM  114  H38 UNL     1      -2.058   0.853  -0.892  1.00  0.00           H  
HETATM  115  H39 UNL     1      -1.847   2.307   0.044  1.00  0.00           H  
HETATM  116  H40 UNL     1      -3.219   1.325   1.576  1.00  0.00           H  
HETATM  117  H41 UNL     1      -4.725   0.708   1.350  1.00  0.00           H  
HETATM  118  H42 UNL     1      -6.440  -2.559   0.604  1.00  0.00           H  
HETATM  119  H43 UNL     1      -4.135  -4.359   3.278  1.00  0.00           H  
HETATM  120  H44 UNL     1      -3.663  -2.203  -0.683  1.00  0.00           H  
HETATM  121  H45 UNL     1      -5.849  -3.973  -0.970  1.00  0.00           H  
HETATM  122  H46 UNL     1      -5.303  -1.173  -2.442  1.00  0.00           H  
HETATM  123  H47 UNL     1      -7.119  -1.323  -3.214  1.00  0.00           H  
HETATM  124  H48 UNL     1      -9.319  -1.847  -0.442  1.00  0.00           H  
HETATM  125  H49 UNL     1     -11.620  -0.944  -0.497  1.00  0.00           H  
HETATM  126  H50 UNL     1     -10.410   0.440  -0.424  1.00  0.00           H  
HETATM  127  H51 UNL     1     -12.232   0.543  -1.920  1.00  0.00           H  
HETATM  128  H52 UNL     1     -11.385  -2.213  -2.624  1.00  0.00           H  
HETATM  129  H53 UNL     1     -11.218  -2.990  -0.387  1.00  0.00           H  
HETATM  130  H54 UNL     1      -9.752  -4.155  -3.267  1.00  0.00           H  
HETATM  131  H55 UNL     1     -10.239  -2.807  -4.922  1.00  0.00           H  
HETATM  132  H56 UNL     1      -8.107  -3.575  -1.570  1.00  0.00           H  
HETATM  133  H57 UNL     1      -7.770  -4.378  -3.943  1.00  0.00           H  
HETATM  134  H58 UNL     1      -4.521   0.574  -1.228  1.00  0.00           H  
HETATM  135  H59 UNL     1      -5.435   2.219  -1.737  1.00  0.00           H  
HETATM  136  H60 UNL     1      -7.991   2.804  -3.965  1.00  0.00           H  
HETATM  137  H61 UNL     1      -6.376   3.362  -3.391  1.00  0.00           H  
HETATM  138  H62 UNL     1      -8.975   3.647  -1.843  1.00  0.00           H  
HETATM  139  H63 UNL     1      -7.520   5.848  -2.863  1.00  0.00           H  
HETATM  140  H64 UNL     1      -6.106   4.647  -1.395  1.00  0.00           H  
HETATM  141  H65 UNL     1      -7.631   4.935   0.752  1.00  0.00           H  
HETATM  142  H66 UNL     1      -6.269   3.190   0.526  1.00  0.00           H  
HETATM  143  H67 UNL     1      -8.676   2.075  -0.581  1.00  0.00           H  
HETATM  144  H68 UNL     1      -3.187   0.049   4.020  1.00  0.00           H  
HETATM  145  H69 UNL     1      -1.699   0.857   4.513  1.00  0.00           H  
HETATM  146  H70 UNL     1      -2.843   1.667   3.424  1.00  0.00           H  
HETATM  147  H71 UNL     1      -2.487  -1.803   1.682  1.00  0.00           H  
HETATM  148  H72 UNL     1      -2.465  -1.667   3.466  1.00  0.00           H  
HETATM  149  H73 UNL     1      -0.984  -1.973   2.564  1.00  0.00           H  
HETATM  150  H74 UNL     1       0.197  -0.687   1.991  1.00  0.00           H  
HETATM  151  H75 UNL     1       0.263   1.262   4.329  1.00  0.00           H  
HETATM  152  H76 UNL     1       0.123  -0.501   4.368  1.00  0.00           H  
HETATM  153  H77 UNL     1       2.083  -0.752   3.034  1.00  0.00           H  
HETATM  154  H78 UNL     1       2.337   0.205   4.597  1.00  0.00           H  
HETATM  155  H79 UNL     1       3.365   2.730   4.114  1.00  0.00           H  
HETATM  156  H80 UNL     1       2.601   3.473   2.720  1.00  0.00           H  
HETATM  157  H81 UNL     1       1.637   2.696   4.117  1.00  0.00           H  
HETATM  158  H82 UNL     1       5.855  -1.005   2.628  1.00  0.00           H  
HETATM  159  H83 UNL     1       5.435  -2.384   0.650  1.00  0.00           H  
HETATM  160  H84 UNL     1       6.072  -1.143  -0.420  1.00  0.00           H  
CONECT    1    2   77   78   79
CONECT    2    3    4   76
CONECT    3   80   81   82
CONECT    4    5   83   84
CONECT    5    6   85   86
CONECT    6    7   21   75
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   19   87
CONECT   11   12
CONECT   12   13   15   88
CONECT   13   14   89   90
CONECT   14   91
CONECT   15   16   17   92
CONECT   16   93
CONECT   17   18   19   94
CONECT   18   95
CONECT   19   20   96
CONECT   20   97
CONECT   21   22   98   99
CONECT   22   23  100  101
CONECT   23   24   25   73
CONECT   24  102  103  104
CONECT   25   26   26   75
CONECT   26   27  105
CONECT   27   28  106  107
CONECT   28   29   73  108
CONECT   29   30   31   70
CONECT   30  109  110  111
CONECT   31   32  112  113
CONECT   32   33  114  115
CONECT   33   34   67  116
CONECT   34   35
CONECT   35   36   56  117
CONECT   36   37
CONECT   37   38   41  118
CONECT   38   39   39   40
CONECT   40  119
CONECT   41   42   43  120
CONECT   42  121
CONECT   43   44   56  122
CONECT   44   45
CONECT   45   46   54  123
CONECT   46   47
CONECT   47   48   50  124
CONECT   48   49  125  126
CONECT   49  127
CONECT   50   51   52  128
CONECT   51  129
CONECT   52   53   54  130
CONECT   53  131
CONECT   54   55  132
CONECT   55  133
CONECT   56   57  134
CONECT   57   58
CONECT   58   59   65  135
CONECT   59   60
CONECT   60   61  136  137
CONECT   61   62   63  138
CONECT   62  139
CONECT   63   64   65  140
CONECT   64  141
CONECT   65   66  142
CONECT   66  143
CONECT   67   68   69   70
CONECT   68  144  145  146
CONECT   69  147  148  149
CONECT   70   71  150
CONECT   71   72  151  152
CONECT   72   73  153  154
CONECT   73   74
CONECT   74  155  156  157
CONECT   75   76  158
CONECT   76  159  160
END
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SMILES for HMDB0040854 (Elatoside K)

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(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 HMDB0040854 (Elatoside K)

InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)32(59)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-41(75-43-35(62)30(57)24(56)21-69-43)39(38(65)40(74-46)42(66)67)73-44-36(63)33(60)31(58)25(19-54)70-44/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Tarasaponin VHMDB
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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylateGenerator
Tarasaponin-VMeSH
Elatoside KMeSH
Chemical FormulaC53H84O23
Average Molecular Weight1089.2203
Monoisotopic Molecular Weight1088.540338994
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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-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-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number91204-06-7
SMILES
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OCC(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/C53H84O23/c1-48(2)14-16-53(47(68)76-45-37(64)34(61)32(59)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-41(75-43-35(62)30(57)24(56)21-69-43)39(38(65)40(74-46)42(66)67)73-44-36(63)33(60)31(58)25(19-54)70-44/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)
InChI KeyCAVHSWOJPOOWEG-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 locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point219 - 222 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.59 g/LALOGPS
logP1.16ALOGPS
logP-0.035ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)3.37ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area370.97 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity257.2 m³·mol⁻¹ChemAxon
Polarizability114.18 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]-355.84430932474
DeepCCS[M+Na]+329.86330932474
AllCCS[M+H]+325.032859911
AllCCS[M+H-H2O]+325.432859911
AllCCS[M+NH4]+324.632859911
AllCCS[M+Na]+324.532859911
AllCCS[M-H]-270.332859911
AllCCS[M+Na-2H]-276.532859911
AllCCS[M+HCOO]-283.332859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside K 10V, Positive-QTOFsplash10-0a4i-3100203309-d7cd514beb2fd8d38d702015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside K 20V, Positive-QTOFsplash10-0pvr-1200506907-3db9523ced1c5e842d492015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside K 40V, Positive-QTOFsplash10-0a4l-2101602903-174151ecbd7fa972fdc52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside K 10V, Negative-QTOFsplash10-0671-8500011049-6844a5dc9b12d7b858532015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside K 20V, Negative-QTOFsplash10-014j-5900013235-9e18169a1d0071a66bcb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside K 40V, Negative-QTOFsplash10-00mp-7910102110-d6dd3a1eaaa09e0406e52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside K 10V, Negative-QTOFsplash10-000i-9100000106-8430191d94ada363c5582021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside K 20V, Negative-QTOFsplash10-0a70-9200000004-97f5ff9fa6751c231d7d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside K 40V, Negative-QTOFsplash10-0a6r-9400000515-78707a1294b69d7687ad2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside K 10V, Positive-QTOFsplash10-000i-9000101115-8b0fa35c43bb2383bac82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside K 20V, Positive-QTOFsplash10-000i-7800901403-7ee2a4b6d6fef7522b752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Elatoside K 40V, Positive-QTOFsplash10-00ko-9511001602-bba77a983ab6045cc46e2021-09-24Wishart 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 IDFDB020680
KNApSAcK IDC00032934
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14309061
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.