CHEBI:2994 - barringtogenol C

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name barringtogenol C
ChEBI ID CHEBI:2994
Definition A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3, 16, 21, 22 and 28 (the 3β,16α,21β,22α stereoisomer).
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C30H50O5
Net Charge 0
Average Mass 490.71500
Monoisotopic Mass 490.36582
InChI InChI=1S/C30H50O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(32)26(3,4)19(27)10-13-28(20,6)29(17,7)15-22(33)30(18,16-31)24(35)23(25)34/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19-,20+,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
InChIKey AYDKOFQQBHRXEW-AAUPIIFFSA-N
SMILES CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing barringtogenol C (CHEBI:2994) has parent hydride oleanane (CHEBI:36481)
barringtogenol C (CHEBI:2994) has role plant metabolite (CHEBI:76924)
barringtogenol C (CHEBI:2994) is a pentacyclic triterpenoid (CHEBI:25872)
barringtogenol C (CHEBI:2994) is a pentol (CHEBI:37205)
barringtogenol C (CHEBI:2994) is a sapogenin (CHEBI:26606)
Incoming clethroidoside B (CHEBI:69602) has functional parent barringtogenol C (CHEBI:2994)
IUPAC Name
(3β,16α,21β,22α)-olean-12-ene-3,16,21,22,28-pentol
Synonyms Sources
Acutangenol B HMDB
Aescinidin HMDB
Careyagenol A HMDB
Giganteumgenin M HMDB
Jegosapogenol A ChemIDplus
Saniculagenin D HMDB
Theasapogenol B HMDB
Manual Xrefs Databases
C00003505 KNApSAcK
C08931 KEGG COMPOUND
HMDB0034525 HMDB
View more database links
Registry Numbers Types Sources
13844-01-4 CAS Registry Number ChemIDplus
2229015 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
12444677 PubMed citation Europe PMC
7764822 PubMed citation Europe PMC
Last Modified
28 July 2014