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Amarouciaxanthin A

View entire compound with spectra: 1 MS (GC)

Amarouciaxanthin A
SpectraBase Compound ID AllrGWGUtxc
InChI InChI=1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,34-,39+,40+/m0/s1
InChIKey NBAOGGCOLYTLDU-MEPQDIAVSA-N
Mol Weight 614.9 g/mol
Molecular Formula C40H54O5
Exact Mass 614.397125 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID ItVeRNnBfPp
Name Amarouciaxanthin A
Alternate Name(s) (4S)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-4-hydroxy-3,5,5-trimethyl-1-cyclohex-2-enone (4S)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15,17-octaenyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one (4S)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethyl-cyclohexylidene]-3,7,12,16-tetramethyl-2-oxo-octadeca-3,5,7,9,11,13,15,17-octaenyl]-4-hydroxy-3,5,5-trimethyl-cyclohex-2-en-1-one (4S)-3,5,5-trimethyl-4-oxidanyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-2-oxidanylidene-18-[(4S,6R)-2,2,6-trimethyl-4,6-bis(oxidanyl)cyclohexylidene]octadeca-3,5,7,9,11,13,15,17-octaenyl]cyclohex-2-en-1-one
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Formula C40H54O5
InChI InChI=1S/C40H54O5/c1-28(17-13-18-30(3)21-22-36-37(6,7)24-34(42)26-39(36,10)44)15-11-12-16-29(2)19-14-20-31(4)35(43)27-40(45)32(5)23-33(41)25-38(40,8)9/h11-21,23,34,42,44-45H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t22?,34-,39+,40+/m0/s1
InChIKey NBAOGGCOLYTLDU-MEPQDIAVSA-N
Molecular Weight 614.867 g/mol
SMILES O[C@]1(CC(C([C@@](C1)(O)C)=C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(C(C[C@]1(C(=CC(CC1(C)C)=O)C)O)=O)C)C)C)C)(C)C)[H]
SPLASH splash10-03dl-0000910000-787204c7c0ce801b85ea
Source of Spectrum X2-48-612-3
Wiley ID 1601726