CHEBI:213804 - (1S,2S,4aR,6S,8-S,8aS,3′S,5′R,2′′S)-methyl 1,2,4a,5,6,7,8,8a-octahydro-3′,5′-dihydroxy-2,6-dimethyl-8-[(2-methyl-1-oxobutyl)oxy]-1-naphthaleneheptanoate

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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 (1S,2S,4aR,6S,8-S,8aS,3′S,5′R,2′′S)-methyl 1,2,4a,5,6,7,8,8a-octahydro-3′,5′-dihydroxy-2,6-dimethyl-8-[(2-methyl-1-oxobutyl)oxy]-1-naphthaleneheptanoate
ChEBI ID CHEBI:213804
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C25H40O6
Net Charge 0
Average Mass 436.589
Monoisotopic Mass 436.28249
InChI InChI=1S/C25H40O6/c1-6-16(3)25(29)31-22-12-15(2)11-18-8-7-17(4)21(24(18)22)10-9-19(26)13-20(27)14-23(28)30-5/h7-8,11,15-17,19-22,24,26-27H,6,9-10,12-14H2,1-5H3/t15-,16-,17-,19+,20+,21-,22-,24-/m0/s1
InChIKey VMFMWORUCARLEW-PNFAOAAFSA-N
SMILES O=C(O[C@@H]1[C@H]2C(C=C[C@@H]([C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)OC)C)=C[C@@H](C1)C)[C@H](CC)C
Metabolite of Species Details
Monascus purpureus (NCBI:txid5098) See: PubMed
ChEBI Ontology
Outgoing (1S,2S,4aR,6S,8-S,8aS,3′S,5′R,2′′S)-methyl 1,2,4a,5,6,7,8,8a-octahydro-3′,5′-dihydroxy-2,6-dimethyl-8-[(2-methyl-1-oxobutyl)oxy]-1-naphthaleneheptanoate (CHEBI:213804) is a aliphatic alcohol (CHEBI:2571)
IUPAC Name
methyl (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
Manual Xref Database
78441328 ChemSpider
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