Structure database (LMSD)

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LM IDLMPR0106150004
Common Nameoleanolic acid (W)
Systematic Name3β-hydroxyolean-12-en-28-oic acid
SynonymsAstrantiagenin C; Caryophyllin; Giganteumgenin C; Oleanic acid; Virgaureagenin
B
Exact Mass
456.3603 (neutral)    Calculate m/z:
FormulaC30H48O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem Compound ID (CID)10494
METABOLOMICS ID-
KEGG ID-
HMDB ID-
YMDB ID-
CHEBI ID37659
InChIKeyMIJYXULNPSFWEK-GTOFXWBISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(
5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/
t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
SMILESCC1(C)C[C@@H]2C3=CC[C@@H]4[C@](C)(CC[C@H]5[C@@]4(C)CC[C@@H](O)C5(C)C)[C@@]3(C)CC
[C@@]2(CC1)C(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
486.85Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP7.52Molar
Refractivity
133.19    
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