LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMPR0106150040

Formula

C₃₀H₄₆O₆

Exact Mass

Calculate m/z

502.32944

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Uncaria tomentosa (#128375)

Magnoliopsida (#3398)

New oleanan-type triterpene and cincholic acid glycosides from Peruvian "Uña de Gato" (Uncaria tomentosa).,
Chem Pharm Bull (Tokyo), 2004

Pubmed ID: 15467250

String Representations

InChiKey (Click to copy)

XLRKASLFHCWUIP-MFDHCNMKSA-N

InChi (Click to copy)

InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-19-26(3)10-9-20(33)27(4,16-31)22(26)18(32)15-29(19,28)6/h7,19-23,31,33-34H,8-16H2,1-6H3,(H,35,36)/t19-,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@H](O)C(C)(C)CC4)C3=CC[C@]1([H])[C@]1(C)[C@]([H])([C@@](CO)(C)[C@@H](O)CC1)C(=O)C2)C

Other Databases

PubChem CID

11283471

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

22nd Jul 2020

Updated at