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CHEBI:186927 - 15beta-Hydroxynicandrin B

Default Structure
ChEBI IDCHEBI:186927
ChEBI Name15beta-Hydroxynicandrin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H38O7
Net Charge0
Average Mass486.605
Monoisotopic Mass486.26175
SMILES[H][C@]12C[C@H](O)[C@@]3(C)[C@@]([H])([C@H](O)C[C@]3([H])[C@H](C)C3CC(C)=C(C)C(=O)O3)[C@]1([H])[C@@H]1O[C@@H]1[C@@]1(O)CC=CC(=O)[C@]21C
InChIInChI=1S/C28H38O7/c1-12-9-18(34-25(32)13(12)2)14(3)15-10-17(29)22-21-16(11-20(31)26(15,22)4)27(5)19(30)7-6-8-28(27,33)24-23(21)35-24/h6-7,14-18,20-24,29,31,33H,8-11H2,1-5H3/t14-,15+,16-,17+,18?,20-,21+,22-,23-,24-,26-,27-,28-/m0/s1
InChIKeyPXNLYJYFBSKVBN-UBDVXSTBSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
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)
15beta-Hydroxynicandrin B (CHEBI:186927) is a withanolide (CHEBI:74716)
IUPAC Name 
(1R,2S,4S,5R,10R,11S,13S,14R,15R,17R,18S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5,13,17-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Manual XrefsDatabases
LMST01160001LIPID MAPS