Structure database (LMSD)

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LM IDLMPR0106150032
Common NameGypsogenic acid
Systematic Name3β-hydroxyolean-12-ene-23,28-dioic acid
Synonyms-
Exact Mass
486.3345 (neutral)    Calculate m/z:
FormulaC30H46O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID15560324
CHEBI ID71531
InChIKeyPAIBKVQNJKUVCE-JUENUIDLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(
3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,3
2,33)(H,34,35)/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
SMILESOC([C@]12CCC(C[C@@]1([H])C1[C@@](C)(CC2)[C@@]2(C)[C@]([H])(CC=1)[C@]1(C)[C@@]([H
])(CC2)[C@@](C(=O)O)(C)[C@@H](O)CC1)(C)C)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
501.79Topological Polar
Surface Area
94.83Hydrogen
Bond Donors
3Hydrogen
Bond Acceptors
5
 logP6.58Molar
Refractivity
135.16