EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:171795 - Aurantiumal

ChEBI IDCHEBI:171795
ChEBI NameAurantiumal
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC21H22O5
Net Charge0
Average Mass354.402
Monoisotopic Mass354.14672
SMILESC/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)CCC(C)(C)C=O
InChIInChI=1S/C21H22O5/c1-14(6-9-21(2,3)13-22)7-10-25-20-15-4-5-19(23)26-18(15)12-17-16(20)8-11-24-17/h4-5,7-8,11-13H,6,9-10H2,1-3H3/b14-7+
InChIKeyJBBNVKWFZYFPIG-VGOFMYFVSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606)
Pooled sample (NCIT:C45910) MetaboLights (MTBLS2128)
blood plasma (BTO:0000131) MetaboLights (MTBLS2128)
ChEBI Ontology
Outgoing Relation(s)
Aurantiumal (CHEBI:171795) is a psoralens (CHEBI:26369)
IUPAC Name 
(E)-2,2,5-trimethyl-7-(7-oxouro[3,2-g]chromen-4-yl)oxyhept-5-enal
Manual XrefsDatabases
30776846ChemSpider
HMDB0030735HMDB
Registry NumbersSources
CAS:6077-79-8ChemIDplus