CHEBI:208278 - Asperphenalenone E

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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 Asperphenalenone E
ChEBI ID CHEBI:208278
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C35H46O9
Net Charge 0
Average Mass 610.744
Monoisotopic Mass 610.31418
InChI InChI=1S/C35H46O9/c1-19(11-8-12-23(18-36)13-14-25(38)34(5,6)43)9-7-10-20(2)15-16-35(44)32(41)27-24(37)17-21(3)26-28(27)29(33(35)42)31(40)22(4)30(26)39/h9,12,15,17,25,36-40,43-44H,7-8,10-11,13-14,16,18H2,1-6H3/b19-9+,20-15+,23-12-/t25-,35+/m1/s1
InChIKey YKKQCMZRKKBHMY-KVHDNOMISA-N
SMILES O=C1C2=C(O)C(=C(O)C=3C2=C(C(O)=CC3C)C([C@@]1(O)C/C=C(/CC/C=C(/CC/C=C(\CO)/CC[C@@H](O)C(O)(C)C)\C)\C)=O)C
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing Asperphenalenone E (CHEBI:208278) is a diterpenoid (CHEBI:23849)
IUPAC Name
(2S)-2-[(2E,6E,10Z,14R)-14,15-dihydroxy-11-(hydroxymethyl)-3,7,15-trimethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione
Manual Xref Database
78441672 ChemSpider
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