CHEBI:93212 - octanoic acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-1-oxobut-2-enoxy)-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name octanoic acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-1-oxobut-2-enoxy)-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester
ChEBI ID CHEBI:93212
Stars This entity has been manually annotated by a third party.
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Formula C34H50O12
Net Charge 0
Average Mass 650.755
Monoisotopic Mass 650.33023
InChI InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
InChIKey IXFPJGBNCFXKPI-LGJGSQFISA-N
SMILES CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)C(=CC)C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O
ChEBI Ontology
Outgoing octanoic acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-1-oxobut-2-enoxy)-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester (CHEBI:93212) has functional parent hexacarboxylic acid (CHEBI:59359)
octanoic acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-(2-methyl-1-oxobut-2-enoxy)-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester (CHEBI:93212) is a organooxygen compound (CHEBI:36963)
Manual Xref Database
LSM-3545 LINCS
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