Structure database (LMSD)

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LM IDLMPR0106180011
Common Nameβ-Boswellic acid
Systematic Name(4R)-3α-Hydroxyurs-12-en-24-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 CID168928
HMDB IDHMDB0002388
InChIKeyNBGQZFQREPIKMG-PONOSELZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H48O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21-,22-,23-,24+,26-,27-,28-,29-,30-/m1/s1
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SMILES
O[C@@H]1CC[C@@]2(C)[C@]([H])([C@]1(C(=O)O)C)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C)CC[C@@H](C)[C@H](C)[C@@]4([H])C3=CC[C@@]12[H]
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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
 logP7.38Molar
Refractivity
133.12