Structure database (LMSD)

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LM IDLMPR0106150025
Common NameBassic acid
Systematic Name(4R)-2β,3β,23-trihydroxy-oleana-5,12-dien-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 CID73242191
HMDB IDHMDB34526
InChIKeyFJGGNIPUSLFYJJ-NIOQJKBVSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H46O5/c1-25(2)11-13-30(24(34)35)14-12-28(5)18(19(30)15-25)7-8-22-26(
3)16-20(32)23(33)27(4,17-31)21(26)9-10-29(22,28)6/h7,9,19-20,22-23,31-33H,8,10-1
7H2,1-6H3,(H,34,35)/t19-,20-,22-,23-,26+,27-,28+,29+,30-/m0/s1
SMILESC1[C@H](O)[C@H](O)[C@@](C)(CO)C2=CC[C@@]3(C)[C@@]4(CC[C@@]5(C(=O)O)CCC(C)(C)C[C@
@]5([H])C4=CC[C@@]3([H])[C@]12C)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
501.79Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP5.95Molar
Refractivity
136.97