Structure Database (LMSD)

HO O HO
Common Name
Deinoxanthin
Systematic Name
Synonyms
LM ID
LMPR01070182
Formula
C40H54O3
Exact Mass
Calculate m/z
582.407295
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
GJFBHWJTMDTLNX-UWCSZFODSA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t38-/m1/s1
SMILES (Click to copy)
C1(=C(C)C(=O)C[C@@H](O)C1(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(\C)/C=C/CC(C)(C)O

References

Other Databases

KEGG ID
C16347
CHEBI ID
80464
LIPIDBANK ID
VCA1100
PubChem CID
16061289

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 680.25
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 10.47
Molar Refractivity 187.68

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Created at
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Updated at
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