Structure Database (LMSD)

Common Name
alpha-Doradexanthin/ (3S,3'S,6'R)-4-Ketolutein
Systematic Name
Synonyms
LM ID
LMPR01070028
Formula
Exact Mass
Calculate m/z
582.407295
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
JKMGDISLOMKFOX-CHRGBVLDSA-N
InChi (Click to copy)
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/h11-25,34-35,37,41-42H,26-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t34-,35+,37+/m1/s1
SMILES (Click to copy)
C1C(C)(C)C(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(C)=C[C@@H](O)CC2(C)C)=C(C)C(=O)[C@H]1O

References

Other Databases

CHEBI ID
LIPIDBANK ID
VCA0026
PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 670.53
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.16
Molar Refractivity 185.52

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Created at
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Updated at
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