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Dinochrome B [(3S,5R,6R,3'S,5'R,8'S)-5',8'-epoxy-16,17-didehydro-5,6,5',8'-tetrahydro-.beta.,.beta.-carotene-3,5,3'-triol 3-O-acetate]

View entire compound with spectra: 1 MS (GC)

Dinochrome B [(3S,5R,6R,3'S,5'R,8'S)-5',8'-epoxy-16,17-didehydro-5,6,5',8'-tetrahydro-.beta.,.beta.-carotene-3,5,3'-triol 3-O-acetate]
SpectraBase Compound ID B5s6SwaKWMR
InChI InChI=1S/C42H58O5/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(46-33(5)43)28-41(37,10)45)16-12-13-17-30(2)20-15-21-32(4)36-24-38-39(6,7)25-34(44)26-42(38,11)47-36/h12-22,24,34-36,44-45H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,36-,41+,42+/m0/s1
InChIKey KXMXJSVCINTGDB-RLVGFWOGSA-N
Mol Weight 642.9 g/mol
Molecular Formula C42H58O5
Exact Mass 642.428425 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1MPiQjXivHR
Name Dinochrome B [(3S,5R,6R,3'S,5'R,8'S)-5',8'-epoxy-16,17-didehydro-5,6,5',8'-tetrahydro-.beta.,.beta.-carotene-3,5,3'-triol 3-O-acetate]
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Formula C42H58O5
InChI InChI=1S/C42H58O5/c1-29(18-14-19-31(3)22-23-37-40(8,9)27-35(46-33(5)43)28-41(37,10)45)16-12-13-17-30(2)20-15-21-32(4)36-24-38-39(6,7)25-34(44)26-42(38,11)47-36/h12-22,24,34-36,44-45H,25-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,36-,41+,42+/m0/s1
InChIKey KXMXJSVCINTGDB-RLVGFWOGSA-N
Molecular Weight 642.921 g/mol
SMILES O[C@]1(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(C[C@@](C1)(OC(=O)C)[H])(C)C)C
SPLASH splash10-0006-9050086000-48ac7bc5e6a3af6335fa
Source of Spectrum E2-50-1632-3
Synonyms Acetic acid [(1S,3R)-4-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2S,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] ester [(1S,3R)-4-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2S,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethylcyclohexyl] acetate [(1S,3R)-4-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2S,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-2-yl]-3,7,12-trimethyl-heptadeca-1,3,5,7,9,11,13,15-octaenylidene]-3-hydroxy-3,5,5-trimethyl-cyclohexyl] acetate [(1S,5R)-4-[(3E,5E,7E,9E,11E,13E,15E)-16-[(2S,6S,7aR)-4,4,7a-trimethyl-6-oxidanyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethyl-heptadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,3,5-trimethyl-5-oxidanyl-cyclohexyl] ethanoate
Wiley ID 1555984