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Lutein 3-acetate

View entire compound with spectra: 1 MS (GC)

Lutein 3-acetate
SpectraBase Compound ID 6RQzSL03EQV
InChI InChI=1S/C42H58O3/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(44)28-41(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(45-36(7)43)29-42(40,10)11/h12-26,37-39,44H,27-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t37-,38+,39-/m0/s1
InChIKey DPRVOPNEXZNBGX-UNJNJUTFSA-N
Mol Weight 610.9 g/mol
Molecular Formula C42H58O3
Exact Mass 610.438596 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 2CrOXgMJdVH
Name Lutein 3-acetate
Alternate Name(s) .beta.,.epsilon.-Carotene-3,3'-diol-3-acetate Acetic acid [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-1-cyclohex-3-enyl] ester [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-yl] acetate [(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] ethanoate
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Formula C42H58O3
InChI InChI=1S/C42H58O3/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(44)28-41(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(45-36(7)43)29-42(40,10)11/h12-26,37-39,44H,27-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t37-,38+,39-/m0/s1
InChIKey DPRVOPNEXZNBGX-UNJNJUTFSA-N
Molecular Weight 610.923 g/mol
SMILES O[C@@]1(CC([C@](C(=C1)C)(\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C1=C(C[C@](CC1(C)C)(OC(=O)C)[H])C)C)C)C)C)[H])(C)C)[H]
SPLASH splash10-03di-0700019000-d21698a6f9cc2f3bfb6c
Source of Spectrum H-85-2356-19
Wiley ID 1524434