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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

ChEBI IDCHEBI:213804
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
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H40O6
Net Charge0
Average Mass436.589
Monoisotopic Mass436.28249
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)OC)[C@H]21
InChIInChI=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
InChIKeyVMFMWORUCARLEW-PNFAOAAFSA-N
Species of MetaboliteComponentSourceComments
Monascus purpureus (ncbitaxon:5098) - PubMed (22224625)
ChEBI Ontology
Outgoing Relation(s)
(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
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