Structure Database (LMSD)

Common Name
3beta,6beta,19alpha-trihydroxy-urs-12-en-28-oic acid
Systematic Name
3β,6β,19α-trihydroxy-urs-12-en-28-oic acid
Synonyms
LM ID
LMPR0106180023
Formula
C30H48O5
Exact Mass
Calculate m/z
488.350175
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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Uncaria macrophylla (#714513)
Magnoliopsida (#3398)
A new triterpene from the plant of uncaria macrophylla.,
Molecules, 2012
Pubmed ID: 22222909

String Representations

InChiKey (Click to copy)
JPGOJQJBPLCRQP-HUVCIBQSSA-N
InChi (Click to copy)
InChI=1S/C30H48O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-20-26(4)12-11-21(32)25(2,3)23(26)19(31)16-28(20,27)6/h8,17,19-23,31-32,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20-,21+,22-,23+,26-,27-,28-,29-,30+/m1/s1
SMILES (Click to copy)
[C@@]12([C@]3(C)CC[C@]4(C(=O)O)[C@@]([H])([C@](C)(O)[C@H](C)CC4)C3=CC[C@]1([H])[C@]1(C)[C@]([H])([C@](C)(C)[C@@H](O)CC1)[C@H](O)C2)C

Other Databases

PubChem CID
10838721

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 5
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 504.43
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 6.03
Molar Refractivity 137.00

Admin

Created at
23rd Jul 2020
Updated at
23rd Jul 2020