Terminology Service for NFDI4Health
JSON

regelin

Go to external page http://purl.obolibrary.org/obo/CHEBI_132619

A pentacyclic triterpenoid with formula C31H48O4, originally isolated from the roots of Tripterygium regelii.

Term info

Label

regelin

database cross reference
Subsets

3_STAR

charge

0

formula

C31H48O4

has obo namespace

chebi_ontology

has related synonym

Methyl 3-oxo-22-hydroxyurs-12-en-30-oic acid, Regelin C

id

CHEBI:132619

inchi

InChI=1S/C31H48O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-22,24-25,33H,10-17H2,1-8H3/t18-,19+,21-,22+,24-,25+,28-,29-,30+,31+/m0/s1

inchikey

YQPSLCRGQUNTRC-JXIPVQOYSA-N

mass

484.712

monoisotopicmass

484.35526

smiles

C1C(=O)C([C@@]2(CC[C@@]3([C@](CC=C4[C@]3(CC[C@@]5([C@@]4([C@H]([C@@H](C[C@@H]5O)C(OC)=O)C)[H])C)C)([C@]2(C1)C)[H])C)[H])(C)C