Structure database (LMSD)

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LM IDLMPR0106180013
Common NameMaprounic acid
Systematic Name3β-Hydroxyurs-12-en-29-oic acid
Synonyms-
Exact Mass
456.3603 (neutral)    Calculate m/z:
FormulaC30H48O3
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Taraxastane, ursane and bauerane triterpenoids [PR010618]
PubChem CID161527
CHEBI ID73107
InChIKeyBHHPRAFMEFGOLZ-QVUWEPBXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H48O3/c1-25(2)16-17-30(24(32)33)15-10-21-28(6)12-8-19-26(3,4)23(31)11-14-27(19,5)20(28)9-13-29(21,7)22(30)18-25/h10,19-20,22-23,31H,8-9,11-18H2,1-7H3,(H,32,33)/t19-,20+,22-,23-,27-,28+,29+,30+/m0/s1
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SMILES
CC1([C@]2([H])CC[C@@]3(C)C4=CC[C@@]5(C(O)=O)CCC(C[C@@]5([H])[C@]4(C)CC[C@]3([H])[C@@]2(C)CC[C@@H]1O)(C)C)C
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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