Structure Database (LMSD)

Common Name
Antheraxanthin
Systematic Name
Synonyms
LM ID
LMPR01070262
Status
Active
Exact Mass
Calculate m/z
584.422945
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
OFNSUWBAQRCHAV-OYQUVCAXSA-N
InChi (Click to copy)
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1
SMILES (Click to copy)
[C@]12(/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(C)C[C@@H](O)CC3(C)C)C(C)(C)C[C@H](O)C[C@]1(O2)C

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 663.45
Topological Polar Surface Area 52.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.90
Molar Refractivity 185.74

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Created at
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Updated at
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