Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0106180008
Common Name11-Keto-β-boswellic acid
Systematic Name(4R)-3α-hydroxy-11-oxo-urs-12-en-23-oic acid
Synonyms-
Exact Mass
470.3396 (neutral)    Calculate m/z:
FormulaC30H46O4
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC30 isoprenoids (triterpenes) [PR0106]
Class Level 4Taraxastane, ursane and bauerane triterpenoids [PR010618]
PubChem CID9847548
HMDB IDHMDB0036671
InChIKeyYIMHGPSYDOGBPI-YZCVQEKWSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C30H46O4/c1-17-8-11-26(3)14-15-28(5)19(23(26)18(17)2)16-20(31)24-27(4)12-10-22(32)30(7,25(33)34)21(27)9-13-29(24,28)6/h16-18,21-24,32H,8-15H2,1-7H3,(H,33,34)/t17-,18+,21-,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1
Click to highlight InChI
SMILES
C1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C(=O)C=C2[C@@]3(C)CC[C@]3(C)[C@@]2([H])[C@@H](C)[C@H](C)CC3)[C@@](C)(C(=O)O)[C@H](O)C1
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms34Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
493.00Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP6.55Molar
Refractivity
133.51