Structure database (LMSD)

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LM IDLMPR0106150023
Common NameArjunolic acid
Systematic Name(2α,3β,4α)-2,3,23-Trihydroxy-olean-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 CID10413221
HMDB IDHMDB34502
InChIKeyRWNHLTKFBKYDOJ-VTAZBDCXSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C30H48O5/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/h7,19-23,31-33H,8-17H2,1-6H3,(
H,34,35)/t19-,20+,21?,22+,23-,26-,27-,28+,29+,30-/m0/s1
SMILES[C@H]1(C[C@@]2([C@@]3([H])CC=C4[C@@](C)(CC[C@@]5(C(O)=O)CCC(C)(C)C[C@@]45[H])[C@
]3(C)CCC2[C@@](CO)(C)[C@H]1O)C)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms35Rings5Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
504.43Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP6.03Molar
Refractivity
137.00