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(2S,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-1,5,10,14-tetramethyl-hexadeca-1,3,5,7,9,11,13,15-octaenyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol

View entire compound with spectra: 1 MS (GC)

(2S,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-1,5,10,14-tetramethyl-hexadeca-1,3,5,7,9,11,13,15-octaenyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol
SpectraBase Compound ID 18ui6ORpD9r
InChI InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36+,40-/m1/s1
InChIKey IFYMEZNJCAQUME-PYFPVDPYSA-N
Mol Weight 584.9 g/mol
Molecular Formula C40H56O3
Exact Mass 584.422946 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 93f20soXayy
Name (2S,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-1,5,10,14-tetramethyl-hexadeca-1,3,5,7,9,11,13,15-octaenyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol
CAS Registry Number 85202-00-2
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C40H56O3
InChI InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34+,36+,40-/m1/s1
InChIKey IFYMEZNJCAQUME-PYFPVDPYSA-N
Molecular Weight 584.885 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@]2(O[C@]3(C(C(C[C@@](C3)(O)[H])(C)C)=C2)C)[H])C)C)C)C)C(C1)(C)C)C)[H]
SPLASH splash10-0006-9120030000-8deda5e9d1ff65ded12c
Source of Spectrum H-65-2210-0
Synonyms Mutatoxanthin (2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol (2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol (2S,6S,7aR)-4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol
Wiley ID 1408912