LIPID MAPS

Structure Database (LMSD)

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Common Name

3beta,6beta,19alpha-trihydroxy-23-oxo-urs-12-en-28-oic acid

Systematic Name

3β,6β,19α-trihydroxy-23-oxo-urs-12-en-28-oic acid

Synonyms

LM ID

LMPR0106180022

Formula

C₃₀H₄₆O₆

Exact Mass

Calculate m/z

502.32944

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)

NBJMEEGTJUXGLI-UHVFENMYSA-N

InChi (Click to copy)

InChI=1S/C30H46O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,16-17,19-23,32-33,36H,8-15H2,1-6H3,(H,34,35)/t17-,19-,20-,21+,22-,23-,25-,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=O)[C@@H](O)CC1)[C@H](O)C2)C

Other Databases

PubChem CID

21672641

Calculated Physicochemical Properties

Heavy Atoms 36

Rings 5

Aromatic Rings 0

Rotatable Bonds 2

Van der Waals Molecular Volume 510.58

Topological Polar Surface Area 115.06

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 6

logP 5.21

Molar Refractivity 137.39

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Created at

23rd Jul 2020

Updated at