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AMAROUCIXANTHIN-B;(6S,3'R)-6,3'-DIHYDROXY-4,5,7',8'-TETRADEHYDRO-7,8-DIHYDRO-BETA,BETA-CAROTEN-2,8-DIONE

View entire compound with spectra: 1 NMR, and 1 MS (GC)

AMAROUCIXANTHIN-B;(6S,3'R)-6,3'-DIHYDROXY-4,5,7',8'-TETRADEHYDRO-7,8-DIHYDRO-BETA,BETA-CAROTEN-2,8-DIONE
SpectraBase Compound ID AWgl0TbiDos
InChI InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,24,34,41,44H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t34-,40-/m1/s1
InChIKey XUKJTNSSWNXSQU-OMEVNMJGSA-N
Mol Weight 596.9 g/mol
Molecular Formula C40H52O4
Exact Mass 596.38656 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BsUvS2VgGGC
Name Amarouciaxanthin B
Alternate Name(s) (4S)-4-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethyl-1-cyclohex-2-enone (4S)-4-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one (4S)-4-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxo-octadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-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-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]cyclohex-2-en-1-one
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Formula C40H52O4
InChI InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,24,34,41,44H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t34-,40-/m1/s1
InChIKey XUKJTNSSWNXSQU-OMEVNMJGSA-N
Molecular Weight 596.852 g/mol
SMILES O[C@@]1(CC(=C(C#C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(C(C[C@]2(C(=CC(CC2(C)C)=O)C)O)=O)C)C)C)C)C(C1)(C)C)C)[H]
SPLASH splash10-0006-0000900000-92ab261afd6fbff00d0e
Source of Spectrum X2-48-611-4
Wiley ID 1601727