Structure Database (LMSD)

Common Name
fucoxanthin
Systematic Name
(3S,5R,6S,3'S,5'R,6'R)-3,5'-dihydroxy-8-oxo-6',7'-didehydro-5,6-epoxy-5,6,7,8,5',6'-hexahydro-β,β-caroten-3'-yl acetate
Synonyms
  • (3'S,5'R,6'R)-3'-acetoxy-5,6-epoxy-3,5'-dihydroxy-6',7'-didehydro-5,6,7,8,5',6'-hexahydro-beta,beta-caroten-8-one
  • (3S,3'S,5R,5'R,6S,6'R)-3'-(acetyloxy)-6',7'-didehydro-5,6-epoxy-5,5',6,6',7,8-hexahydro-3,5'-dihydroxy-8-oxo-beta,beta-carotene
  • Fucoxanthin
LM ID
LMPR01070300
Status
Active
Exact Mass
Calculate m/z
658.42334
Formula



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Main

Classification

String Representations

InChiKey (Click to copy)
SJWWTRQNNRNTPU-XJUZQKKNSA-N
InChi (Click to copy)
InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23-,34-,35-,40+,41+,42-/m0/s1
SMILES (Click to copy)
C(C(=O)/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C([H])=[C@@]=C1[C@@](O)(C)C[C@@H](OC(=O)C)CC1(C)C)\C)[C@]12C(C)(C)C[C@H](O)C[C@@]1(C)O2

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 3
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 721.78
Topological Polar Surface Area 96.36
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 10.12
Molar Refractivity 196.66

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Updated at
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