Structure database (LMSD)

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LM IDLMPR0106180010
Common NameActinidic acid
Systematic Name2α,3β,23-trihydroxyursa-12,20(30)-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 4Taraxastane, ursane and bauerane triterpenoids [PR010618]
PubChem CID70680338
CHEBI ID71457
InChIKeyFFMVHFPLIIYYNC-QXIFDOFRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)/t18-,20+,21+,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1
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SMILES
[C@H]1(C[C@]2(C)[C@@]3([H])CC=C4[C@]5([H])[C@@H](C)C(=C)CC[C@]5(C(O)=O)CC[C@@]4(C)[C@]3(C)CC[C@@]2([H])[C@@](CO)(C)[C@H]1O)O
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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
 logP5.81Molar
Refractivity
136.90