Structure Database (LMSD)

Common Name
alpha-Boswellic acid
Systematic Name
(4R)-3α-Hydroxyolean-12-en-24-oic acid
Synonyms
LM ID
LMPR0106150027
Formula
C30H48O3
Exact Mass
Calculate m/z
456.360345
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Oleanane triterpenoids [PR010615]

String Representations

InChiKey (Click to copy)
BZXULBWGROURAF-IKNLXHIFSA-N
InChi (Click to copy)
InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/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)CCC(C)(C)C[C@@]4([H])C3=CC[C@@]12[H]

Other Databases

PubChem CID
637234

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 7.52
Molar Refractivity 133.19

Admin

Created at
-
Updated at
-