Structure database (LMSD)

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LM IDLMPR0106150037
Common NameQuillaic acid
Systematic Name3β,16α-dihydroxy-23-oxoolean-12-en-28-oic 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 CID101810
CHEBI ID8710
InChIKeyMQUFAARYGOUYEV-UAWZMHPWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)
27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H
3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
SMILES[C@]12([C@H](O)C[C@@]3(C)[C@]4(C)CC[C@@]5([H])[C@](C)(C=O)[C@@H](O)CC[C@]5(C)[C@
@]4([H])CC=C3[C@]1([H])CC(C)(C)CC2)C(=O)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
 logP5.96Molar
Refractivity
135.49