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CHEBI:132819 - trachelosperogenin B

ChEBI IDCHEBI:132819
ChEBI Nametrachelosperogenin B
Stars
DefinitionA pentacyclic triterpenoid that is urs-12-ene carrying a carboxy substituent at position 28 as well as five hydroxy substituents at positions 2, 3, 19, 23 and 24 (the 2α,3β stereoisomer).
Last Modified23 January 2017
Submitterliuqingping
DownloadsMolfile
FormulaC30H48O7
Net Charge0
Average Mass520.707
Monoisotopic Mass520.34000
SMILES[H][C@]12CC=C3[C@@]4([H])[C@](C(=O)O)(CC[C@@H](C)[C@@]4(C)O)CC[C@@]3(C)[C@]1(C)CC[C@@]1([H])C(CO)(CO)[C@@H](O)[C@H](O)C[C@]21C
InChIInChI=1S/C30H48O7/c1-17-8-11-29(24(35)36)13-12-26(3)18(22(29)28(17,5)37)6-7-20-25(2)14-19(33)23(34)30(15-31,16-32)21(25)9-10-27(20,26)4/h6,17,19-23,31-34,37H,7-16H2,1-5H3,(H,35,36)/t17-,19-,20-,21-,22-,23+,25-,26-,27-,28-,29+/m1/s1
InChIKeyRIFJXBJHRYLRKR-YTOUHQNPSA-N
Species of MetaboliteComponentSourceComments
Rudgea viburnioides (ncbitaxon:1525326) ripe fruit (PO:0007038) PubMed (9677278)
Vochysia (ncbitaxon:39994) - PubMed (15798995)
Poraqueiba (ncbitaxon:597259) stem (BTO:0001300) PubMed (27736194)
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)
trachelosperogenin B (CHEBI:132819) has parent hydride ursane (CHEBI:35711)
trachelosperogenin B (CHEBI:132819) has role plant metabolite (CHEBI:76924)
trachelosperogenin B (CHEBI:132819) is a hydroxy monocarboxylic acid (CHEBI:35868)
trachelosperogenin B (CHEBI:132819) is a pentacyclic triterpenoid (CHEBI:25872)
trachelosperogenin B (CHEBI:132819) is a pentol (CHEBI:37205)
IUPAC Name 
2α,3β,19,23,24-pentahydroxyurs-12-en-28-oic acid
Synonym  Source
(2α,3β)-2,3,19,23,24-pentahydroxyurs-12-en-28-oic acidIUPAC
Manual XrefsDatabases
23259303PubChem Compound
Registry NumbersSources
Reaxys:6019862Reaxys
Citations