EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:223447 - Albatrelin E

ChEBI IDCHEBI:223447
ChEBI NameAlbatrelin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H60O5
Net Charge0
Average Mass668.959
Monoisotopic Mass668.44408
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(O)C(c2c(O)cc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c2C)=C(C)C(=O)C1=O
InChIInChI=1S/C44H60O5/c1-28(2)15-11-17-30(5)19-13-21-32(7)23-25-36-34(9)40(39(46)27-38(36)45)41-35(10)42(47)44(49)37(43(41)48)26-24-33(8)22-14-20-31(6)18-12-16-29(3)4/h15-16,19-20,23-24,27,45-46,48H,11-14,17-18,21-22,25-26H2,1-10H3/b30-19+,31-20+,32-23+,33-24+
InChIKeyGKCYCQRNOJNLHJ-OAEQVLRSSA-N
Species of MetaboliteComponentSourceComments
Albatrellus ovinus (ncbitaxon:139090) - PubMed (23305465)
ChEBI Ontology
Outgoing Relation(s)
Albatrelin E (CHEBI:223447) is a diterpenoid (CHEBI:23849)
IUPAC Name 
4-[4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl]-5-hydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-3,5-diene-1,2-dione
Manual XrefsDatabases
78435725ChemSpider