Structure Database (LMSD)

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

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C30 isoprenoids (triterpenes) [PR0106]
Oleanane triterpenoids [PR010615]

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
22nd Jul 2020