EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:5641 - heliosupine

ChEBI IDCHEBI:5641
ChEBI Nameheliosupine
Stars
DefinitionAn azabicycloalkane compound having angelyloxy and echimidinyloxymethyl substituents attached to the ring system.
Last Modified28 July 2014
DownloadsMolfile
FormulaC20H31NO7
Net Charge0
Average Mass397.468
Monoisotopic Mass397.21005
SMILES[H][C@]12C(COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)=CCN1CC[C@@H]2OC(=O)/C(C)=C\C
InChIInChI=1S/C20H31NO7/c1-6-12(2)17(23)28-15-8-10-21-9-7-14(16(15)21)11-27-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15-,16+,20+/m0/s1
InChIKeyHRSGCYGUWHGOPY-UKLMUADPSA-N
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
heliosupine (CHEBI:5641) has functional parent angelic acid (CHEBI:36431)
heliosupine (CHEBI:5641) has functional parent isocrotonic acid (CHEBI:36253)
heliosupine (CHEBI:5641) is a 2-methylbut-2-enoic acid (CHEBI:36432)
heliosupine (CHEBI:5641) is a azabicycloalkane (CHEBI:38295)
heliosupine (CHEBI:5641) is a diester (CHEBI:51307)
IUPAC Name 
(1S,7aR)-7-[({(2S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl}oxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolo[1,2-a]pyrrol-1-yl (2Z)-2-methylbut-2-enoate
Synonyms  Source
HeliosupineKEGG COMPOUND
7-Angelyl-9-echimidinylheliotridineKEGG COMPOUND
CynoglossofinChemIDplus
CynoglossofineChemIDplus
CynoglossophineChemIDplus
HeliosupinNIST Chemistry WebBook
Manual XrefsDatabases
C10319KEGG COMPOUND
C00002088KNApSAcK
Registry NumbersSources
CAS:32728-78-2KEGG COMPOUND
CAS:32728-78-2ChemIDplus
CAS:32728-78-2NIST Chemistry WebBook