LIPID MAPS

Structure Database (LMSD)

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Systematic Name

24-dimethoxy-3β,6β,19α-trihydroxyurs-12-en-28-oic acid

Synonyms

LM ID

LMPR0106180020

Formula

C₃₂H₅₂O₇

Exact Mass

Calculate m/z

548.371305

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Uncaria sessilifructus (#714514)

Magnoliopsida (#3398)

A novel pentacyclic triterpene from the canes of Uncaria sessilifructus (Rubiaceae).,
Nat Prod Res, 2020

Pubmed ID: 32691629

String Representations

InChiKey (Click to copy)

USJKWZMUWKNOSF-LCKMQYNLSA-N

InChi (Click to copy)

InChI=1S/C32H52O7/c1-18-11-14-32(25(35)36)16-15-28(3)19(23(32)31(18,6)37)9-10-21-27(2)13-12-22(34)30(5,26(38-7)39-8)24(27)20(33)17-29(21,28)4/h9,18,20-24,26,33-34,37H,10-17H2,1-8H3,(H,35,36)/t18-,20-,21-,22+,23-,24-,27-,28-,29-,30-,31-,32+/m1/s1

SMILES (Click to copy)

C1[C@@]2(C)[C@@]([H])([C@H](O)C[C@]3(C)[C@]2([H])CC=C2[C@@]3(C)CC[C@]3(C(=O)O)[C@@]2([H])[C@@](O)(C)[C@H](C)CC3)[C@](C)(C(OC)OC)[C@@H](O)C1

Other Databases

PubChem CID

171118847

Calculated Physicochemical Properties

Heavy Atoms 39

Rings 5

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 556.61

Topological Polar Surface Area 116.45

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 7

logP 5.92

Molar Refractivity 149.64

Admin

Created at

22nd Jul 2020

Updated at