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CHEBI:197272 - Carbaprostacyclin methyl ester

ChEBI IDCHEBI:197272
ChEBI NameCarbaprostacyclin methyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H36O4
Net Charge0
Average Mass364.526
Monoisotopic Mass364.26136
SMILES[H][C@@]12C/C(=C\CCCC(=O)OC)C[C@]1([H])[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C2
InChIInChI=1S/C22H36O4/c1-3-4-5-9-18(23)11-12-19-20-14-16(13-17(20)15-21(19)24)8-6-7-10-22(25)26-2/h8,11-12,17-21,23-24H,3-7,9-10,13-15H2,1-2H3/b12-11+,16-8+/t17-,18-,19+,20-,21+/m0/s1
InChIKeyHXEFVSUBWWRXMV-MUHPVNSJSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
ChEBI Ontology
Outgoing Relation(s)
Carbaprostacyclin methyl ester (CHEBI:197272) is a prostanoid (CHEBI:26347)
IUPAC Name 
methyl (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
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29341914ChemSpider