Hmdb loader

Showing metabocard for TR-Saponin A (HMDB0035341)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:18:20 UTC
Update Date2022-03-07 02:54:28 UTC
HMDB IDHMDB0035341
Secondary Accession Numbers
  • HMDB35341
Metabolite Identification
Common NameTR-Saponin A
DescriptionTR-Saponin A 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 significant number of articles have been published on TR-Saponin A.
Structure
Data?1563862703
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035341 (TR-Saponin A)


  Mrv0541 05061308232D          

 72 78  0  0  0  0            999 V2000
    0.1689    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389    2.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9745    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544   -3.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346   -1.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578   -3.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8834    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2600   -0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7413    0.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558   -2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5992   -1.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3123    1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8834   -0.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4150   -3.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 72 40  1  0  0  0  0
 72 43  1  0  0  0  0
M  END
Download

3D MOL for HMDB0035341 (TR-Saponin A)

HMDB0035341
     RDKit          3D
TR-Saponin A
150156  0  0  0  0  0  0  0  0999 V2000
   -8.4748    3.6669    2.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8549    3.2203    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1256    1.9424    2.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5927    1.5563    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1688    0.8760    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6338   -0.3084    1.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7967    0.9243    2.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9574   -0.1818    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2952   -0.1614    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1713    0.1723   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5568   -0.7588   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -1.8978   -1.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4623   -0.3259   -2.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9467    1.0762   -2.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8802   -1.1728   -3.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114   -2.5559   -3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    0.6695    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3825    2.1420    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383    2.6232   -0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    0.1445    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837   -0.6632    2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848   -0.4182    3.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9611    0.6321    4.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4021   -1.7141    3.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -0.5623    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883   -1.5140    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -2.3163    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -1.3909    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -1.7624   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2773   -1.9433    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8206   -2.3533    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096   -3.2370    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154   -3.2724    2.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8726   -1.5222   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8142   -1.7468   -1.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5177   -0.0800    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4668    0.7405   -0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1600    1.4960    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7943    2.8366    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6079    3.7114    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9962    3.7974    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2256    4.9148   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2417    2.5089   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6089    2.2479   -0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6330    1.4066    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1199    0.1541    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    0.0990   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096    1.4835   -0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -0.3765   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    1.1619   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -0.9117   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -1.7889   -2.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709   -0.4561   -2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304   -0.9150   -4.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -0.5174   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.0169   -1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -0.5842   -2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -1.0773   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -2.3422   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -0.1552   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.2463   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -0.2762   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    0.0038   -2.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    0.7348   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647    1.9894   -1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7904    3.0187    3.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4974    4.6541    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0971    3.9871    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6706    3.9243    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.1882    2.3991    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8983    1.2832    3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6578   -1.0783    1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9774   -1.2185    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0035341 (TR-Saponin A)


  Mrv0541 05061308232D          

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 63 42  2  0  0  0  0
 64 43  2  0  0  0  0
 65 46  2  0  0  0  0
 66 11  1  0  0  0  0
 66 46  1  0  0  0  0
 67 21  1  0  0  0  0
 67 44  1  0  0  0  0
 68 30  1  0  0  0  0
 68 45  1  0  0  0  0
 69 35  1  0  0  0  0
 69 44  1  0  0  0  0
 70 36  1  0  0  0  0
 70 45  1  0  0  0  0
 71 39  1  0  0  0  0
 71 42  1  0  0  0  0
 72 40  1  0  0  0  0
 72 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035341

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)C(OC(=O)C(\C)=C/C)C(OC(=O)C(\C)=C/C)C3(CO)C(O)C(O)C12C)OC1OC(C(O)C(OC2OCC(O)C(O)C2O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12-,24-13-

> <INCHI_KEY>
VXQCKKNUNHNYPF-KBZHBASMSA-N

> <FORMULA>
C52H78O20

> <MOLECULAR_WEIGHT>
1023.1637

> <EXACT_MASS>
1022.508644936

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
109.46001716716557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.995154562666663

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.956489027189889

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.282507674461873

> <JCHEM_PKA_STRONGEST_BASIC>
-3.427594693673467

> <JCHEM_POLAR_SURFACE_AREA>
314.9600000000001

> <JCHEM_REFRACTIVITY>
252.0054000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0035341 (TR-Saponin A)

HMDB0035341
     RDKit          3D
TR-Saponin A
150156  0  0  0  0  0  0  0  0999 V2000
   -8.4748    3.6669    2.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8549    3.2203    2.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1256    1.9424    2.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5927    1.5563    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1688    0.8760    2.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6338   -0.3084    1.9373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7967    0.9243    2.1204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9574   -0.1818    1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2952   -0.1614    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1713    0.1723   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5568   -0.7588   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0689   -1.8978   -1.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4623   -0.3259   -2.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9467    1.0762   -2.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8802   -1.1728   -3.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4114   -2.5559   -3.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    0.6695    0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3825    2.1420    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3383    2.6232   -0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0490    0.1445    1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5837   -0.6632    2.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848   -0.4182    3.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9611    0.6321    4.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4021   -1.7141    3.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -0.5623    0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883   -1.5140    1.5821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0984   -2.3163    1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -1.3909    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -1.7624   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -3.0252   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -1.9077    1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773   -1.9433    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710   -0.8082    0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -1.2351   -0.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1975   -0.6935    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.6291    1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -2.3533    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096   -3.2370    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154   -3.2724    2.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294   -4.0590    0.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -1.5222   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8142   -1.7468   -1.5852 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5177   -0.0800    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4668    0.7405   -0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1600    1.4960    0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7943    2.8366    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6079    3.7114    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9962    3.7974    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2256    4.9148   -0.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2417    2.5089   -0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6089    2.2479   -0.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6330    1.4066    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1199    0.1541    0.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    0.0990   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9096    1.4835   -0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -0.3765   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    1.1619   -1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -0.9117   -2.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0155   -1.7889   -2.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7709   -0.4561   -2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3304   -0.9150   -4.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5646   -0.5174   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -0.0169   -1.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5711   -0.5842   -2.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2897   -1.0773   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701   -2.3422   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4045   -0.1552   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796    1.2463   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -0.2762   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290    0.0038   -2.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396    0.7348   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1647    1.9894   -1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7904    3.0187    3.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4974    4.6541    3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0971    3.9871    1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6706    3.9243    2.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6676    0.6301    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1882    2.3991    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8983    1.2832    3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6578   -1.0783    1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9774   -1.2185    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0636    1.7784   -2.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6540    1.3275   -1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4452    1.2716   -3.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5655   -0.7717   -4.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7021   -3.0438   -2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8716   -3.1555   -4.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3111   -2.6186   -3.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8899    2.2452    1.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089    2.7722    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505    3.6102   -0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583    1.0453    1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9496   -0.6247    3.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5800   -1.7355    2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    0.2008    5.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9647    1.1189    4.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    1.3921    4.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8073   -1.8009    4.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4521   -1.6898    4.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019   -2.5982    3.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555   -1.7469    2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -2.5931    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3995   -3.2760    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -0.4280    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6146   -3.8060   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -3.0583   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178   -3.3773   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -1.0613    1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143   -2.8368    1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   -2.9172    0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   -1.9331    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.0098    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    0.0237    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2696   -3.0325   -0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5701   -4.2909   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8881   -1.7319    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624   -0.9604   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3754   -0.0595    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8086    1.2754    1.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1558    4.7173    0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6968    3.4239    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7129    3.8059    1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7957    5.7289    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8470    2.5610   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7974    1.2932   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0290    1.5838    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8464   -0.4817    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595   -0.1761   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0054    1.8237    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    1.4506   -1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060    1.3984   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5494    1.6295   -0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427   -0.7202   -4.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134   -0.4044   -4.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822   -2.0066   -3.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3240    0.2441    0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7971    1.1193   -1.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -0.2067   -2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5275   -1.3825   -2.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    0.2455   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -2.5961   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4453   -3.2169   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4994   -2.1020   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    1.2917   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8780    1.6960   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3734    1.8980    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1320   -1.2469   -1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2872   -0.0414   -3.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5580    0.5899   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    2.0125   -2.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 20 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
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 37 38  1  0
 38 39  2  0
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 41 42  1  0
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 44 45  1  0
 45 46  1  0
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 47 48  1  0
 48 49  1  0
 48 50  1  0
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 52 53  1  0
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 33 56  1  0
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 58 60  1  0
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  1 73  1  0
  1 74  1  0
  1 75  1  0
  2 76  1  0
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 69147  1  0
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 72150  1  0
M  END
Download

PDB for HMDB0035341 (TR-Saponin A)

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       0.315   7.816   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.018  -2.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.873   4.791   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.686   0.886   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.248   3.990   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.773   4.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.651  -0.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.030  -0.903   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.995  -5.684   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.665  -2.947   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.481  -6.596   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.649   7.046   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.352  -1.424   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.984   0.886   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.317   0.116   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.317  -4.504   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.319  -2.194   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.985  -1.424   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.984  -3.734   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.316   2.426   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.321   0.886   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.649  -0.654   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.649   5.506   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.352   0.116   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.650   0.116   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.316   0.886   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.321   2.426   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.317  -1.424   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.651  -3.734   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.319  -3.734   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.987   3.196   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.653   2.426   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.653  -2.194   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.986  -2.194   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.320  -1.424   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.653  -3.734   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.316  -2.194   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.983  -1.424   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.649   2.426   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.649   0.886   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.987  -4.504   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.315   4.736   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.018   0.886   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.653   0.886   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.986  -3.734   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.975  -5.684   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.983   3.196   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.651  -2.194   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.984  -2.194   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.985  -4.504   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.650  -1.424   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.983   0.116   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.649  -2.194   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      21.654   3.196   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      18.987   4.736   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.320   3.196   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.987  -1.424   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.652  -1.424   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.316  -3.734   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.356  -2.831   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      20.321  -3.734   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      18.987  -6.044   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.018   5.506   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.018   2.426   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      11.448  -7.131   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      13.491  -5.417   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      18.987   0.116   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      13.652  -4.504   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      16.320   0.116   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      16.320  -4.504   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       0.315   3.196   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.315   0.116   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   47                                                            
CONECT    6   47                                                            
CONECT    7   48                                                            
CONECT    8   49                                                            
CONECT    9   50                                                            
CONECT   10   51                                                            
CONECT   11   66                                                            
CONECT   12    1   23                                                       
CONECT   13    2   24                                                       
CONECT   14   15   25                                                       
CONECT   15   14   28                                                       
CONECT   16   19   29                                                       
CONECT   17   18   30                                                       
CONECT   18   17   48                                                       
CONECT   19   16   49                                                       
CONECT   20   26   47                                                       
CONECT   21   27   67                                                       
CONECT   22   52   53                                                       
CONECT   23    3   12   42                                                  
CONECT   24    4   13   43                                                  
CONECT   25   14   26   51                                                  
CONECT   26   20   25   52                                                  
CONECT   27   21   31   54                                                  
CONECT   28   15   48   49                                                  
CONECT   29   16   48   50                                                  
CONECT   30   17   50   68                                                  
CONECT   31   27   32   55                                                  
CONECT   32   31   44   56                                                  
CONECT   33   35   36   57                                                  
CONECT   34   35   45   58                                                  
CONECT   35   33   34   69                                                  
CONECT   36   33   41   70                                                  
CONECT   37   38   51   59                                                  
CONECT   38   37   52   60                                                  
CONECT   39   40   47   71                                                  
CONECT   40   39   52   72                                                  
CONECT   41   36   61   62                                                  
CONECT   42   23   63   71                                                  
CONECT   43   24   64   72                                                  
CONECT   44   32   67   69                                                  
CONECT   45   34   68   70                                                  
CONECT   46   50   65   66                                                  
CONECT   47    5    6   20   39                                             
CONECT   48    7   18   28   29                                             
CONECT   49    8   19   28   51                                             
CONECT   50    9   29   30   46                                             
CONECT   51   10   25   37   49                                             
CONECT   52   22   26   38   40                                             
CONECT   53   22                                                            
CONECT   54   27                                                            
CONECT   55   31                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   41                                                            
CONECT   62   41                                                            
CONECT   63   42                                                            
CONECT   64   43                                                            
CONECT   65   46                                                            
CONECT   66   11   46                                                       
CONECT   67   21   44                                                       
CONECT   68   30   45                                                       
CONECT   69   35   44                                                       
CONECT   70   36   45                                                       
CONECT   71   39   42                                                       
CONECT   72   40   43                                                       
MASTER        0    0    0    0    0    0    0    0   72    0  156    0
END
Download

3D PDB for HMDB0035341 (TR-Saponin A)

COMPND    HMDB0035341
HETATM    1  C1  UNL     1      -8.475   3.667   2.520  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.855   3.220   2.408  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.126   1.942   2.224  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.593   1.556   2.119  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.169   0.876   2.097  1.00  0.00           C  
HETATM    6  O1  UNL     1      -9.634  -0.308   1.937  1.00  0.00           O  
HETATM    7  O2  UNL     1      -7.797   0.924   2.120  1.00  0.00           O  
HETATM    8  C6  UNL     1      -6.957  -0.182   1.999  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.295  -0.161   0.634  1.00  0.00           C  
HETATM   10  O3  UNL     1      -7.171   0.172  -0.405  1.00  0.00           O  
HETATM   11  C8  UNL     1      -7.557  -0.759  -1.378  1.00  0.00           C  
HETATM   12  O4  UNL     1      -7.069  -1.898  -1.245  1.00  0.00           O  
HETATM   13  C9  UNL     1      -8.462  -0.326  -2.419  1.00  0.00           C  
HETATM   14  C10 UNL     1      -8.947   1.076  -2.463  1.00  0.00           C  
HETATM   15  C11 UNL     1      -8.880  -1.173  -3.374  1.00  0.00           C  
HETATM   16  C12 UNL     1      -8.411  -2.556  -3.356  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.055   0.669   0.552  1.00  0.00           C  
HETATM   18  C14 UNL     1      -5.382   2.142   0.904  1.00  0.00           C  
HETATM   19  O5  UNL     1      -6.338   2.623  -0.032  1.00  0.00           O  
HETATM   20  C15 UNL     1      -4.049   0.144   1.504  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.584  -0.663   2.634  1.00  0.00           C  
HETATM   22  C17 UNL     1      -5.985  -0.418   3.094  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.961   0.632   4.182  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.402  -1.714   3.836  1.00  0.00           C  
HETATM   25  C20 UNL     1      -2.873  -0.562   0.881  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.288  -1.514   1.582  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.098  -2.316   1.093  1.00  0.00           C  
HETATM   28  C23 UNL     1      -0.385  -1.391   0.192  1.00  0.00           C  
HETATM   29  C24 UNL     1       1.029  -1.762  -0.190  1.00  0.00           C  
HETATM   30  C25 UNL     1       1.158  -3.025  -0.925  1.00  0.00           C  
HETATM   31  C26 UNL     1       1.809  -1.908   1.108  1.00  0.00           C  
HETATM   32  C27 UNL     1       3.277  -1.943   0.963  1.00  0.00           C  
HETATM   33  C28 UNL     1       3.871  -0.808   0.151  1.00  0.00           C  
HETATM   34  O6  UNL     1       5.095  -1.235  -0.262  1.00  0.00           O  
HETATM   35  C29 UNL     1       6.197  -0.694   0.344  1.00  0.00           C  
HETATM   36  O7  UNL     1       6.872  -1.629   1.140  1.00  0.00           O  
HETATM   37  C30 UNL     1       7.821  -2.353   0.475  1.00  0.00           C  
HETATM   38  C31 UNL     1       8.510  -3.237   1.445  1.00  0.00           C  
HETATM   39  O8  UNL     1       8.215  -3.272   2.675  1.00  0.00           O  
HETATM   40  O9  UNL     1       9.529  -4.059   0.944  1.00  0.00           O  
HETATM   41  C32 UNL     1       8.873  -1.522  -0.207  1.00  0.00           C  
HETATM   42  O10 UNL     1       8.814  -1.747  -1.585  1.00  0.00           O  
HETATM   43  C33 UNL     1       8.518  -0.080   0.125  1.00  0.00           C  
HETATM   44  O11 UNL     1       9.467   0.741  -0.370  1.00  0.00           O  
HETATM   45  C34 UNL     1      10.160   1.496   0.552  1.00  0.00           C  
HETATM   46  O12 UNL     1       9.794   2.837   0.312  1.00  0.00           O  
HETATM   47  C35 UNL     1      10.608   3.711   1.024  1.00  0.00           C  
HETATM   48  C36 UNL     1      11.996   3.797   0.435  1.00  0.00           C  
HETATM   49  O13 UNL     1      12.226   4.915  -0.327  1.00  0.00           O  
HETATM   50  C37 UNL     1      12.242   2.509  -0.345  1.00  0.00           C  
HETATM   51  O14 UNL     1      13.609   2.248  -0.431  1.00  0.00           O  
HETATM   52  C38 UNL     1      11.633   1.407   0.505  1.00  0.00           C  
HETATM   53  O15 UNL     1      12.120   0.154   0.142  1.00  0.00           O  
HETATM   54  C39 UNL     1       7.125   0.099  -0.516  1.00  0.00           C  
HETATM   55  O16 UNL     1       6.910   1.484  -0.465  1.00  0.00           O  
HETATM   56  C40 UNL     1       3.026  -0.376  -0.991  1.00  0.00           C  
HETATM   57  C41 UNL     1       3.206   1.162  -1.150  1.00  0.00           C  
HETATM   58  C42 UNL     1       3.557  -0.912  -2.268  1.00  0.00           C  
HETATM   59  O17 UNL     1       3.016  -1.789  -2.974  1.00  0.00           O  
HETATM   60  O18 UNL     1       4.771  -0.456  -2.815  1.00  0.00           O  
HETATM   61  C43 UNL     1       5.330  -0.915  -4.011  1.00  0.00           C  
HETATM   62  C44 UNL     1       1.565  -0.517  -0.811  1.00  0.00           C  
HETATM   63  C45 UNL     1       0.806  -0.017  -1.973  1.00  0.00           C  
HETATM   64  C46 UNL     1      -0.571  -0.584  -2.163  1.00  0.00           C  
HETATM   65  C47 UNL     1      -1.290  -1.077  -0.959  1.00  0.00           C  
HETATM   66  C48 UNL     1      -2.070  -2.342  -1.377  1.00  0.00           C  
HETATM   67  C49 UNL     1      -2.405  -0.155  -0.497  1.00  0.00           C  
HETATM   68  C50 UNL     1      -1.880   1.246  -0.494  1.00  0.00           C  
HETATM   69  C51 UNL     1      -3.644  -0.276  -1.338  1.00  0.00           C  
HETATM   70  O19 UNL     1      -3.429   0.004  -2.687  1.00  0.00           O  
HETATM   71  C52 UNL     1      -4.640   0.735  -0.888  1.00  0.00           C  
HETATM   72  O20 UNL     1      -4.165   1.989  -1.261  1.00  0.00           O  
HETATM   73  H1  UNL     1      -7.790   3.019   3.064  1.00  0.00           H  
HETATM   74  H2  UNL     1      -8.497   4.654   3.086  1.00  0.00           H  
HETATM   75  H3  UNL     1      -8.097   3.987   1.506  1.00  0.00           H  
HETATM   76  H4  UNL     1     -10.671   3.924   2.473  1.00  0.00           H  
HETATM   77  H5  UNL     1     -11.668   0.630   1.513  1.00  0.00           H  
HETATM   78  H6  UNL     1     -12.188   2.399   1.706  1.00  0.00           H  
HETATM   79  H7  UNL     1     -11.898   1.283   3.153  1.00  0.00           H  
HETATM   80  H8  UNL     1      -7.658  -1.078   1.919  1.00  0.00           H  
HETATM   81  H9  UNL     1      -5.977  -1.219   0.453  1.00  0.00           H  
HETATM   82  H10 UNL     1      -8.064   1.778  -2.427  1.00  0.00           H  
HETATM   83  H11 UNL     1      -9.654   1.328  -1.665  1.00  0.00           H  
HETATM   84  H12 UNL     1      -9.445   1.272  -3.461  1.00  0.00           H  
HETATM   85  H13 UNL     1      -9.566  -0.772  -4.127  1.00  0.00           H  
HETATM   86  H14 UNL     1      -8.702  -3.044  -2.394  1.00  0.00           H  
HETATM   87  H15 UNL     1      -8.872  -3.155  -4.195  1.00  0.00           H  
HETATM   88  H16 UNL     1      -7.311  -2.619  -3.430  1.00  0.00           H  
HETATM   89  H17 UNL     1      -5.890   2.245   1.864  1.00  0.00           H  
HETATM   90  H18 UNL     1      -4.509   2.772   0.760  1.00  0.00           H  
HETATM   91  H19 UNL     1      -6.251   3.610  -0.042  1.00  0.00           H  
HETATM   92  H20 UNL     1      -3.558   1.045   1.988  1.00  0.00           H  
HETATM   93  H21 UNL     1      -3.950  -0.625   3.537  1.00  0.00           H  
HETATM   94  H22 UNL     1      -4.580  -1.735   2.291  1.00  0.00           H  
HETATM   95  H23 UNL     1      -5.778   0.201   5.185  1.00  0.00           H  
HETATM   96  H24 UNL     1      -6.965   1.119   4.250  1.00  0.00           H  
HETATM   97  H25 UNL     1      -5.168   1.392   4.015  1.00  0.00           H  
HETATM   98  H26 UNL     1      -5.807  -1.801   4.789  1.00  0.00           H  
HETATM   99  H27 UNL     1      -7.452  -1.690   4.120  1.00  0.00           H  
HETATM  100  H28 UNL     1      -6.102  -2.598   3.235  1.00  0.00           H  
HETATM  101  H29 UNL     1      -2.656  -1.747   2.569  1.00  0.00           H  
HETATM  102  H30 UNL     1      -0.492  -2.593   2.008  1.00  0.00           H  
HETATM  103  H31 UNL     1      -1.399  -3.276   0.658  1.00  0.00           H  
HETATM  104  H32 UNL     1      -0.269  -0.428   0.780  1.00  0.00           H  
HETATM  105  H33 UNL     1       0.615  -3.806  -0.305  1.00  0.00           H  
HETATM  106  H34 UNL     1       0.857  -3.058  -1.972  1.00  0.00           H  
HETATM  107  H35 UNL     1       2.218  -3.377  -0.889  1.00  0.00           H  
HETATM  108  H36 UNL     1       1.459  -1.061   1.768  1.00  0.00           H  
HETATM  109  H37 UNL     1       1.514  -2.837   1.656  1.00  0.00           H  
HETATM  110  H38 UNL     1       3.583  -2.917   0.530  1.00  0.00           H  
HETATM  111  H39 UNL     1       3.713  -1.933   1.987  1.00  0.00           H  
HETATM  112  H40 UNL     1       4.015   0.010   0.883  1.00  0.00           H  
HETATM  113  H41 UNL     1       5.793   0.024   1.094  1.00  0.00           H  
HETATM  114  H42 UNL     1       7.270  -3.033  -0.227  1.00  0.00           H  
HETATM  115  H43 UNL     1       9.570  -4.291  -0.030  1.00  0.00           H  
HETATM  116  H44 UNL     1       9.888  -1.732   0.133  1.00  0.00           H  
HETATM  117  H45 UNL     1       9.162  -0.960  -2.040  1.00  0.00           H  
HETATM  118  H46 UNL     1       8.375  -0.059   1.214  1.00  0.00           H  
HETATM  119  H47 UNL     1       9.809   1.275   1.604  1.00  0.00           H  
HETATM  120  H48 UNL     1      10.156   4.717   0.971  1.00  0.00           H  
HETATM  121  H49 UNL     1      10.697   3.424   2.084  1.00  0.00           H  
HETATM  122  H50 UNL     1      12.713   3.806   1.278  1.00  0.00           H  
HETATM  123  H51 UNL     1      11.796   5.729   0.001  1.00  0.00           H  
HETATM  124  H52 UNL     1      11.847   2.561  -1.360  1.00  0.00           H  
HETATM  125  H53 UNL     1      13.797   1.293  -0.415  1.00  0.00           H  
HETATM  126  H54 UNL     1      12.029   1.584   1.545  1.00  0.00           H  
HETATM  127  H55 UNL     1      11.846  -0.482   0.849  1.00  0.00           H  
HETATM  128  H56 UNL     1       7.160  -0.176  -1.571  1.00  0.00           H  
HETATM  129  H57 UNL     1       7.005   1.824   0.471  1.00  0.00           H  
HETATM  130  H58 UNL     1       4.245   1.451  -1.010  1.00  0.00           H  
HETATM  131  H59 UNL     1       2.806   1.398  -2.158  1.00  0.00           H  
HETATM  132  H60 UNL     1       2.549   1.630  -0.408  1.00  0.00           H  
HETATM  133  H61 UNL     1       4.743  -0.720  -4.905  1.00  0.00           H  
HETATM  134  H62 UNL     1       6.313  -0.404  -4.112  1.00  0.00           H  
HETATM  135  H63 UNL     1       5.582  -2.007  -3.869  1.00  0.00           H  
HETATM  136  H64 UNL     1       1.324   0.244   0.031  1.00  0.00           H  
HETATM  137  H65 UNL     1       0.797   1.119  -1.949  1.00  0.00           H  
HETATM  138  H66 UNL     1       1.378  -0.207  -2.906  1.00  0.00           H  
HETATM  139  H67 UNL     1      -0.528  -1.383  -2.965  1.00  0.00           H  
HETATM  140  H68 UNL     1      -1.120   0.245  -2.703  1.00  0.00           H  
HETATM  141  H69 UNL     1      -2.828  -2.596  -0.607  1.00  0.00           H  
HETATM  142  H70 UNL     1      -1.445  -3.217  -1.501  1.00  0.00           H  
HETATM  143  H71 UNL     1      -2.499  -2.102  -2.371  1.00  0.00           H  
HETATM  144  H72 UNL     1      -0.795   1.292  -0.181  1.00  0.00           H  
HETATM  145  H73 UNL     1      -1.878   1.696  -1.504  1.00  0.00           H  
HETATM  146  H74 UNL     1      -2.373   1.898   0.273  1.00  0.00           H  
HETATM  147  H75 UNL     1      -4.132  -1.247  -1.301  1.00  0.00           H  
HETATM  148  H76 UNL     1      -4.287  -0.041  -3.135  1.00  0.00           H  
HETATM  149  H77 UNL     1      -5.558   0.590  -1.508  1.00  0.00           H  
HETATM  150  H78 UNL     1      -4.160   2.013  -2.250  1.00  0.00           H  
CONECT    1    2   73   74   75
CONECT    2    3    3   76
CONECT    3    4    5
CONECT    4   77   78   79
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9   22   80
CONECT    9   10   17   81
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   15   15
CONECT   14   82   83   84
CONECT   15   16   85
CONECT   16   86   87   88
CONECT   17   18   20   71
CONECT   18   19   89   90
CONECT   19   91
CONECT   20   21   25   92
CONECT   21   22   93   94
CONECT   22   23   24
CONECT   23   95   96   97
CONECT   24   98   99  100
CONECT   25   26   26   67
CONECT   26   27  101
CONECT   27   28  102  103
CONECT   28   29   65  104
CONECT   29   30   31   62
CONECT   30  105  106  107
CONECT   31   32  108  109
CONECT   32   33  110  111
CONECT   33   34   56  112
CONECT   34   35
CONECT   35   36   54  113
CONECT   36   37
CONECT   37   38   41  114
CONECT   38   39   39   40
CONECT   40  115
CONECT   41   42   43  116
CONECT   42  117
CONECT   43   44   54  118
CONECT   44   45
CONECT   45   46   52  119
CONECT   46   47
CONECT   47   48  120  121
CONECT   48   49   50  122
CONECT   49  123
CONECT   50   51   52  124
CONECT   51  125
CONECT   52   53  126
CONECT   53  127
CONECT   54   55  128
CONECT   55  129
CONECT   56   57   58   62
CONECT   57  130  131  132
CONECT   58   59   59   60
CONECT   60   61
CONECT   61  133  134  135
CONECT   62   63  136
CONECT   63   64  137  138
CONECT   64   65  139  140
CONECT   65   66   67
CONECT   66  141  142  143
CONECT   67   68   69
CONECT   68  144  145  146
CONECT   69   70   71  147
CONECT   70  148
CONECT   71   72  149
CONECT   72  150
END
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SMILES for HMDB0035341 (TR-Saponin A)

COC(=O)C1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)C(OC(=O)C(\C)=C/C)C(OC(=O)C(\C)=C/C)C3(CO)C(O)C(O)C12C)OC1OC(C(O)C(OC2OCC(O)C(O)C2O)C1O)C(O)=O
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INCHI for HMDB0035341 (TR-Saponin A)

InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12-,24-13-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylateHMDB
Chemical FormulaC52H78O20
Average Molecular Weight1023.1637
Monoisotopic Molecular Weight1022.508644936
IUPAC Name6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
Traditional Name6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9,10-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
CAS Registry Number288153-01-5
SMILES
COC(=O)C1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(C)(C)C(OC(=O)C(\C)=C/C)C(OC(=O)C(\C)=C/C)C3(CO)C(O)C(O)C12C)OC1OC(C(O)C(OC2OCC(O)C(O)C2O)C1O)C(O)=O
InChI Identifier
InChI=1S/C52H78O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12-14,26-40,44-45,53-60H,15-22H2,1-11H3,(H,61,62)/b23-12-,24-13-
InChI KeyVXQCKKNUNHNYPF-KBZHBASMSA-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
  • 6-hydroxysteroid
  • Hydroxysteroid
  • 16-oxosteroid
  • 7-hydroxysteroid
  • Oxosteroid
  • Steroid
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Tetracarboxylic acid or derivatives
  • Disaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Beta-hydroxy acid
  • Fatty acid ester
  • Pyran
  • Oxane
  • Hydroxy acid
  • Fatty acyl
  • Cyclic alcohol
  • Methyl ester
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid
  • Polyol
  • Carboxylic acid derivative
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Carbonyl group
  • 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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.079 g/LALOGPS
logP2.79ALOGPS
logP3ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)3.28ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area314.96 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity252.01 m³·mol⁻¹ChemAxon
Polarizability109.46 ųChemAxon
Number of Rings7ChemAxon
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]-342.4930932474
DeepCCS[M+Na]+316.51130932474
AllCCS[M+H]+318.632859911
AllCCS[M+H-H2O]+318.932859911
AllCCS[M+NH4]+318.432859911
AllCCS[M+Na]+318.332859911
AllCCS[M-H]-253.632859911
AllCCS[M+Na-2H]-260.132859911
AllCCS[M+HCOO]-267.132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TR-Saponin A 10V, Positive-QTOFsplash10-0600-9000006476-e99252315be7adb07c622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TR-Saponin A 20V, Positive-QTOFsplash10-00r2-4100009561-dd8c7942f01063ba30702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TR-Saponin A 40V, Positive-QTOFsplash10-0159-8200009842-b4820b777dff8ac83f412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TR-Saponin A 10V, Negative-QTOFsplash10-0h9a-9110002226-36f16ba5baf137b93c502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TR-Saponin A 20V, Negative-QTOFsplash10-03ea-7400007796-d6ef4122b324f7793de42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TR-Saponin A 40V, Negative-QTOFsplash10-01oy-9300004530-c11e709fda8996059bae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TR-Saponin A 10V, Negative-QTOFsplash10-00di-9100000005-a442e621eab290f439822021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TR-Saponin A 20V, Negative-QTOFsplash10-052b-9000000004-10dee7bef3504388425f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TR-Saponin A 40V, Negative-QTOFsplash10-0a4i-9000000011-45851f8a79bd6ae348e92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TR-Saponin A 10V, Positive-QTOFsplash10-00di-9000001045-15391ad6d3ec04603b6e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TR-Saponin A 20V, Positive-QTOFsplash10-00dl-9401021682-76a626d7bbb64ce143a82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TR-Saponin A 40V, Positive-QTOFsplash10-0kw1-7200169220-8bc689d9858e55c7cffa2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB014013
KNApSAcK IDC00037961
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound56663921
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.