Structure database (LMSD)

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LM IDLMPR0106150033
Common NameKatononic acid
Systematic Name3-oxoolean-12-en-29α-oic acid
Synonyms-
Exact Mass
454.3447 (neutral)    Calculate m/z:
FormulaC30H46O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Oleanane triterpenoids [PR010615]
PubChem CID9981416
HMDB IDHMDB37054
InChIKeyCGZZFWMLSVHLFZ-FUQFICMISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-2
7(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20
-,21-,22+,26+,27+,28-,29+,30+/m0/s1
SMILES[C@]12(C)[C@]3(C)CC[C@@]4(C)CC[C@](C(O)=O)(C)C[C@@]4([H])C3=CC[C@]1([H])[C@]1(CC
C(C(C)(C)[C@]1([H])CC2)=O)C
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms33Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
484.21Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP7.44Molar
Refractivity
131.68