CHEBI:197272 - Carbaprostacyclin methyl ester

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Carbaprostacyclin methyl ester
ChEBI ID CHEBI:197272
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H36O4
Net Charge 0
Average Mass 364.526
Monoisotopic Mass 364.26136
InChI InChI=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
InChIKey HXEFVSUBWWRXMV-MUHPVNSJSA-N
SMILES O[C@H]1[C@@H]([C@@]2([C@](C1)(C\C(\C2)=C/CCCC(OC)=O)[H])[H])/C=C/[C@@H](O)CCCCC
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
ChEBI Ontology
Outgoing 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
Manual Xref Database
29341914 ChemSpider
View more database links