CHEBI:225357 - Verrulactone 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 Verrulactone E
ChEBI ID CHEBI:225357
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H20O12
Net Charge 0
Average Mass 560.467
Monoisotopic Mass 560.09548
InChI InChI=1S/C29H20O12/c1-28-11(10-4-9(38-2)5-12(30)18(10)27(36)41-28)6-17(33)29(37)23-16(39-3)7-13(31)19-21(23)20-15(40-26(19)35)8-14(32)24(34)22(20)25(28)29/h4-8,25,30-32,34,37H,1-3H3/t25-,28-,29+/m0/s1
InChIKey CEKWTIRZBYIWGH-OWPQXHQJSA-N
SMILES O=C1OC2=C3C(=C(O)C(=C2)O)[C@H]4[C@]5(OC(=O)C=6C(O)=CC(=CC6C5=CC([C@]4(C=7C3=C1C(O)=CC7OC)O)=O)OC)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Verrulactone E (CHEBI:225357) is a organic heterotricyclic compound (CHEBI:26979)
Verrulactone E (CHEBI:225357) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2R,3R,15S)-7,15,19,25,26-pentahydroxy-9,17-dimethoxy-3-methyl-4,22-dioxaheptacyclo[14.10.2.02,15.03,12.06,11.020,28.023,27]octacosa-1(26),6(11),7,9,12,16,18,20(28),23(27),24-decaene-5,14,21-trione
Manual Xref Database
78441575 ChemSpider
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