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CHEBI:67950 - 2α,3α,23-trihydroxyurs-12-en-28-oic acid

ChEBI IDCHEBI:67950
ChEBI Name2α,3α,23-trihydroxyurs-12-en-28-oic acid
Stars
ASCII Name2alpha,3alpha,23-trihydroxyurs-12-en-28-oic acid
DefinitionA pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28 and hydroxy groups at positions 2, 3 and 23 (the 2α,3α stereoisomer). It has been isolated from Juglans sinensis.
Last Modified20 January 2014
DownloadsMolfile
FormulaC30H48O5
Net Charge0
Average Mass488.709
Monoisotopic Mass488.35017
SMILES[H][C@]12CC=C3[C@@](C)(CC[C@@]4(C(=O)O)CC[C@@H](C)[C@H](C)[C@@]34[H])[C@]1(C)CC[C@]1([H])[C@]2(C)C[C@@H](O)[C@@H](O)[C@@]1(C)CO
InChIInChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24-,26+,27+,28-,29-,30+/m1/s1
InChIKeyJXSVIVRDWWRQRT-SVOQGVCWSA-N
Species of MetaboliteComponentSourceComments
Juglans sinensis (ncbitaxon:442437-1)
twig (BTO:0001411) PubMed (21309591) 80% Methanolic extract of dried leaves and twigs
leaf (BTO:0000713) PubMed (21309591) 80% Methanolic extract of dried leaves and twigs
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
2α,3α,23-trihydroxyurs-12-en-28-oic acid (CHEBI:67950) has parent hydride ursane (CHEBI:35711)
2α,3α,23-trihydroxyurs-12-en-28-oic acid (CHEBI:67950) has role plant metabolite (CHEBI:76924)
2α,3α,23-trihydroxyurs-12-en-28-oic acid (CHEBI:67950) is a hydroxy monocarboxylic acid (CHEBI:35868)
2α,3α,23-trihydroxyurs-12-en-28-oic acid (CHEBI:67950) is a pentacyclic triterpenoid (CHEBI:25872)
IUPAC Name 
2α,3α,23-trihydroxyurs-12-en-28-oic acid
Registry NumbersSources
Reaxys:5486579Reaxys
Citations