EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:205539 - 16-hydroxyroridin E

ChEBI IDCHEBI:205539
ChEBI Name16-hydroxyroridin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H38O9
Net Charge0
Average Mass530.614
Monoisotopic Mass530.25158
SMILESC/C1=C\C(=O)OC[C@]23CCC(CO)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]([C@@H](C)O)OCC1)[C@@]3(C)[C@]21CO1
InChIInChI=1S/C29H38O9/c1-18-9-11-34-21(19(2)31)6-4-5-7-25(32)38-22-14-24-29(17-36-29)27(22,3)28(16-35-26(33)12-18)10-8-20(15-30)13-23(28)37-24/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4+,7-5-,18-12+/t19-,21-,22-,23-,24-,27-,28-,29+/m1/s1
InChIKeyDUKCZSLAWRKJBB-UYHWUTLMSA-N
Species of MetaboliteComponentSourceComments
Paramyrothecium roridum (ncbitaxon:1859971) - PubMed (12027756)
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
16-hydroxyroridin E (CHEBI:205539) is a trichothecene (CHEBI:55517)
IUPAC Name 
(1R,3R,8R,12E,17R,18E,20Z,24R,25S,26S)-17-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)-13,25-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
Manual XrefsDatabases
10282235ChemSpider