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CHEBI:212953 - 12'-Hydroxyroridin E

ChEBI IDCHEBI:212953
ChEBI Name12'-Hydroxyroridin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H38O9
Net Charge0
Average Mass530.614
Monoisotopic Mass530.25158
SMILESCC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C/C=C[C@H]([C@@H](C)O)OCCC(CO)=CC(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
InChIInChI=1S/C29H38O9/c1-18-8-10-28-16-35-26(33)13-20(15-30)9-11-34-21(19(2)31)6-4-5-7-25(32)38-22-14-24(37-23(28)12-18)29(17-36-29)27(22,28)3/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4?,7-5+,20-13?/t19-,21-,22-,23-,24-,27-,28-,29+/m1/s1
InChIKeyFJAXVJONPZPBJY-MPDWIJRESA-N
Species of MetaboliteComponentSourceComments
Paramyrothecium roridum (ncbitaxon:1859971) - PubMed (17080680)
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
12'-Hydroxyroridin E (CHEBI:212953) is a trichothecene (CHEBI:55517)
IUPAC Name 
(1R,3R,8R,17R,20E,24R,25S,26S)-17-[(1R)-1-hydroxyethyl]-13-(hydroxymethyl)-5,25-dimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione