Structure Database (LMSD)

Common Name
Chletric acid
Systematic Name
3β,19α,23,24-tetrahydroxyurs-12-en-28-oic acid methyl ester
Synonyms
LM ID
LMPR0106180017
Formula
C31H50O6
Exact Mass
Calculate m/z
518.36074
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]
Taraxastane, ursane and bauerane triterpenoids [PR010618]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Cola (#82456)
Magnoliopsida (#3398)
Heterophynone and methyl ester of Colic acid, two new compounds with antimicrobial activity from Cola heterophylla (Sterculiaceae).,
Nat Prod Res, 2020
Pubmed ID: 32530301

String Representations

InChiKey (Click to copy)
TXJQTZQVBOZFPM-MXJSZYKRSA-N
InChi (Click to copy)
InChI=1S/C31H50O6/c1-19-9-14-30(25(35)37-6)16-15-27(3)20(24(30)29(19,5)36)7-8-21-26(2)12-11-23(34)31(17-32,18-33)22(26)10-13-28(21,27)4/h7,19,21-24,32-34,36H,8-18H2,1-6H3/t19-,21-,22-,23+,24-,26-,27-,28-,29-,30+/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@@]3(C)CC[C@]3(C(=O)OC)[C@@]2([H])[C@@](O)(C)[C@H](C)CC3)C(CO)(CO)[C@@H](O)C1

Other Databases

PubChem CID
101670613

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 530.52
Topological Polar Surface Area 107.22
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 6
logP 5.38
Molar Refractivity 143.28

Admin

Created at
15th Jun 2020
Updated at
15th Jun 2020