CHEBI:199628 - 4'-oxomacrophorin D

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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 4'-oxomacrophorin D
ChEBI ID CHEBI:199628
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H38O8
Net Charge 0
Average Mass 502.604
Monoisotopic Mass 502.25667
InChI InChI=1S/C28H38O8/c1-16-7-8-19-25(2,3)9-6-10-27(19,5)18(16)12-28-20(29)11-17(23(33)24(28)36-28)15-35-22(32)14-26(4,34)13-21(30)31/h11,18-19,24,34H,1,6-10,12-15H2,2-5H3,(H,30,31)/t18-,19-,24+,26?,27+,28-/m0/s1
InChIKey TZHODXJMZGQSQM-DMDFLFCXSA-N
SMILES O=C1C=C(C(=O)[C@@H]2[C@]1(O2)C[C@H]3C(=C)CC[C@@H]4[C@@]3(CCCC4(C)C)C)COC(=O)CC(O)(CC(=O)O)C
Metabolite of Species Details
Penicillium kewense (NCBI:txid1132638) See: PubMed
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 4'-oxomacrophorin D (CHEBI:199628) is a heterocyclic fatty acid (CHEBI:48847)
IUPAC Name
5-[[(1S,6R)-6-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Manual Xref Database
78436143 ChemSpider
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