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CHEBI:187640 - Erinacine C

Default Structure
ChEBI IDCHEBI:187640
ChEBI NameErinacine C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H38O6
Net Charge0
Average Mass434.573
Monoisotopic Mass434.26684
SMILES[H][C@@]12OC[C@@H](O)[C@H](O)[C@@]1([H])O[C@]1([H])C(CO)=CC[C@]3([H])C4=C(C(C)C)CC[C@]4(C)CC[C@@]3(C)[C@@]1([H])O2
InChIInChI=1S/C25H38O6/c1-13(2)15-7-8-24(3)9-10-25(4)16(18(15)24)6-5-14(11-26)20-22(25)31-23-21(30-20)19(28)17(27)12-29-23/h5,13,16-17,19-23,26-28H,6-12H2,1-4H3/t16-,17-,19+,20-,21-,22+,23+,24-,25-/m1/s1
InChIKeyDMPGFSQMXITJPT-ZCKYJUNOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Erinacine C (CHEBI:187640) is a diterpenoid (CHEBI:23849)
IUPAC Name 
(1R,2R,5R,10R,14R,16R,17S,18R,21S)-13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15,20,22-trioxapentacyclo[12.8.0.02,10.05,9.016,21]docosa-8,12-diene-17,18-diol
Manual XrefsDatabases
8427864ChemSpider