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CHEBI:184091 - Pseudojervine

ChEBI IDCHEBI:184091
ChEBI NamePseudojervine
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H49NO8
Net Charge0
Average Mass587.754
Monoisotopic Mass587.34582
SMILES[H][C@@]12CC=C3C[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@]3(C)[C@@]1([H])C(=O)C1=C(C)[C@]3(CC[C@]12[H])O[C@]1([H])C[C@H](C)CN[C@@]1([H])[C@H]3C
InChIInChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,22+,23+,25+,26-,27+,29-,30+,31+,32-,33-/m0/s1
InChIKeyHYDDDNUKNMMWBD-VPLHBGEQSA-N
Species of MetaboliteComponentSourceComments
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
Pseudojervine (CHEBI:184091) is a steroid saponin (CHEBI:61655)
IUPAC Name 
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]luorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-uro[3,2-b]pyridine]-11-one
Manual XrefsDatabases
16739509ChemSpider