LIPID MAPS

Structure Database (LMSD)

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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

Main

Classification

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

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

DOI: 10.3390/molecules17010504

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