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(3S,3'S)-3,3'-Dihydroxy-.beta.,.beta.-carotin-4-one

View entire compound with spectra: 2 MS (GC)

(3S,3'S)-3,3'-Dihydroxy-.beta.,.beta.-carotin-4-one
SpectraBase Compound ID 36wsBN9SVIv
InChI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1
InChIKey YECXHLPYMXGEBI-ZNQVSPAOSA-N
Mol Weight 582.9 g/mol
Molecular Formula C40H54O3
Exact Mass 582.407296 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID B7lrCRqLv11
Name (3S,3'S)-3,3'-Dihydroxy-.beta.,.beta.-carotin-4-one
CAS Registry Number 80183-56-8
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C40H54O3
InChI InChI=1S/C40H54O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-24,34,37,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,37+/m1/s1
InChIKey YECXHLPYMXGEBI-ZNQVSPAOSA-N
Molecular Weight 582.869 g/mol
SMILES O[C@@]1(C(C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C=2C(C[C@@](CC2C)(O)[H])(C)C)C)C)C)C)C(C1)(C)C)C)=O)[H]
SPLASH splash10-0a4l-6920020000-5824d86980cb48568eeb
Source of Spectrum H-64-2480-0
Synonyms .beta.,.beta.-Caroten-4-one, 3,3'-dihydroxy-, (3S,3'S)- (3S,3'R)-3,3'-Dihydroxy-.beta.,.beta.-carotin-4-one (3S,3'R)-3,3'-dihydroxy-beta,.beta.-caroten-4-one (3S,3'S)-Adonixanthin (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-1-cyclohex-2-enone (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (6S)-2,4,4-trimethyl-6-oxidanyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Wiley ID 1408717