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5,6,5',6'-Tetrahydro-.beta.,.beta.-carotene-3,4,4'-triol

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

5,6,5',6'-Tetrahydro-.beta.,.beta.-carotene-3,4,4'-triol
SpectraBase Compound ID AQrDMBiq2Um
InChI InChI=1S/C40H60O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,32-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
InChIKey UKZNVYFIFVPGRZ-ROKXECAJSA-N
Mol Weight 588.9 g/mol
Molecular Formula C40H60O3
Exact Mass 588.454246 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AAm63NyLXvm
Name 5,6,5',6'-Tetrahydro-.beta.,.beta.-carotene-3,4,4'-triol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 588.454245789 u
Formula C40H60O3
InChI InChI=1S/C40H60O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,32-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+
InChIKey UKZNVYFIFVPGRZ-ROKXECAJSA-N
Molecular Weight 588.917 g/mol
SMILES C1(C(CC(C(C1C)O)O)(C)C)\C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(\C=C\C1C(C(O)CCC1(C)C)C)C)C)C)C