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CHEBI:219754 - Neomangicol B

ChEBI IDCHEBI:219754
ChEBI NameNeomangicol B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H37BrO5
Net Charge0
Average Mass497.470
Monoisotopic Mass496.18244
SMILESC[C@H]1CC2=C3C1=C[C@@]1(C)C[C@H](O)[C@](C)(C[C@H](O)[C@H](O)[C@@](C)(O)CO)[C@H]1[C@@H]3CC/C2=C\Br
InChIInChI=1S/C25H37BrO5/c1-13-7-16-14(11-26)5-6-15-20(16)17(13)8-23(2)10-19(29)24(3,21(15)23)9-18(28)22(30)25(4,31)12-27/h8,11,13,15,18-19,21-22,27-31H,5-7,9-10,12H2,1-4H3/b14-11+/t13-,15+,18-,19-,21-,22-,23-,24-,25-/m0/s1
InChIKeyYYAQDQSNICELJC-SXVQFVPVSA-N
Species of MetaboliteComponentSourceComments
Fusariumspecies (ncbitaxon:29916) - DOI (10.1021/jo981226b)
ChEBI Ontology
Outgoing Relation(s)
Neomangicol B (CHEBI:219754) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name 
(2S,3S,4S)-5-[(1S,2S,3R,4S,6R,9S,12E)-12-(bromomethylidene)-4-hydroxy-3,6,9-trimethyl-3-tetracyclo[6.6.1.02,6.011,15]pentadeca-7,11(15)-dienyl]-2-methylpentane-1,2,3,4-tetrol
Manual XrefsDatabases
8181641ChemSpider