Structure database (LMSD)

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LM IDLMPR0106150017
Common Name16α-hydroxygypsogenic acidid
Systematic Name3β,16α-dihydroxyolean-12-ene-23,28-dioic acid
Synonyms-
Exact Mass
502.3294 (neutral)    Calculate m/z:
FormulaC30H46O6
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID21592329
CHEBI ID71529
InChIKeyNZUXOCGZXRCSGC-DRLBPWGQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H46O6/c1-25(2)13-14-30(24(35)36)18(15-25)17-7-8-19-26(3)11-10-21(31)
29(6,23(33)34)20(26)9-12-27(19,4)28(17,5)16-22(30)32/h7,18-22,31-32H,8-16H2,1-6H
3,(H,33,34)(H,35,36)/t18-,19+,20+,21-,22+,26+,27+,28+,29-,30+/m0/s1
SMILESOC(=O)[C@@]1(C)[C@@]2(CC[C@]3([C@@]4(C[C@H]([C@@]5(C(=O)O)CCC(C)(C[C@@]5([H])C4=
CC[C@]3([H])[C@@]2(C)CC[C@@H]1O)C)O)C)C)[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms36Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
510.58Topological Polar
Surface Area
115.06Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
6
 logP5.84Molar
Refractivity
137.06