Structure Database (LMSD)

Common Name
beta-Boswellic acid
Systematic Name
(4R)-3α-Hydroxyurs-12-en-24-oic acid
Synonyms
LM ID
LMPR0106180011
Formula
C30H48O3
Exact Mass
Calculate m/z
456.360345
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Taraxastane, ursane and bauerane triterpenoids [PR010618]

String Representations

InChiKey (Click to copy)
NBGQZFQREPIKMG-PONOSELZSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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]

Other Databases

HMDB ID
HMDB0002388
CHEBI ID
192014
PubChem CID
168928

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 486.85
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 7.38
Molar Refractivity 133.12

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Created at
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Updated at
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