Structure database (LMSD)

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LM IDLMPR0106150022
Common NameAcacic acid
Systematic Name3β,16α,21β-trihydroxyolean-12-en-28-oic acid
Synonyms-
Exact Mass
488.3502 (neutral)    Calculate m/z:
FormulaC30H48O5
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID12305894
CHEBI ID70803
InChIKeyCFKXWTNHIJAFNL-OOURDANISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28
(20,6)29(17,7)15-23(33)30(18,24(34)35)16-22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(
H,34,35)/t18-,19-,20+,21-,22-,23+,27-,28+,29+,30+/m0/s1
SMILESC1C[C@@]2([C@]3(CC=C4[C@]5([H])CC(C)(C)[C@@H](O)C[C@]5(C(O)=O)[C@H](O)C[C@@]4(C)
[C@]3(C)CC[C@@]2([H])C(C)(C)[C@H]1O)[H])C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
504.43Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP6.03Molar
Refractivity
137.00