LIPID MAPS

Structure Database (LMSD)

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Common Name

Uncariursanic acid

Systematic Name

3β,6β,19α-trihydroxy-urs-12-en-28-oic acid-24-carboxylic acid methyl ester

Synonyms

LM ID

LMPR0106180021

Formula

C₃₁H₄₈O₇

Exact Mass

Calculate m/z

532.340005

Status

Active

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)

ZIAIMJUMJYHIDX-XAXDIXKMSA-N

InChi (Click to copy)

InChI=1S/C31H48O7/c1-17-10-13-31(24(34)35)15-14-27(3)18(22(31)30(17,6)37)8-9-20-26(2)12-11-21(33)29(5,25(36)38-7)23(26)19(32)16-28(20,27)4/h8,17,19-23,32-33,37H,9-16H2,1-7H3,(H,34,35)/t17-,19-,20-,21+,22-,23-,26-,27-,28-,29-,30-,31+/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(OC)=O)[C@@H](O)CC1)[C@H](O)C2)C

Other Databases

PubChem CID

171121350

Calculated Physicochemical Properties

Heavy Atoms 38

Rings 5

Aromatic Rings 0

Rotatable Bonds 3

Van der Waals Molecular Volume 536.67

Topological Polar Surface Area 124.29

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 7

logP 5.19

Molar Refractivity 143.34

Admin

Created at

23rd Jul 2020

Updated at