Structure Database (LMSD)

Common Name
11-Keto-beta-boswellic acid
Systematic Name
(4R)-3α-hydroxy-11-oxo-urs-12-en-23-oic acid
Synonyms
LM ID
LMPR0106180008
Formula
C30H46O4
Exact Mass
Calculate m/z
470.33961
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)
YIMHGPSYDOGBPI-YZCVQEKWSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

Other Databases

HMDB ID
HMDB0036671
PubChem CID
9847548

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 493.00
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 6.55
Molar Refractivity 133.51

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Created at
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Updated at
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