Structure Database (LMSD)

Common Name
Flexixanthin
Systematic Name
(3S)-3,1'-Dihydroxy-3',4'-didehydro-1',2'-dihydro-β,psi-caroten-4-one
Synonyms
  • 4-Oxosaproxanthin
LM ID
LMPR01070102
Formula
C40H54O3
Exact Mass
Calculate m/z
582.407295
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Flexibacter sp. (#1005)
Cytophagia (#768503)
Bacterial Carotenoids. 50. On the Structures of (3S)-Flexixanthin and (3S,2'S)-2'-Hydroxyflexixanthin.,
Acta Chem Scand, 1984

String Representations

InChiKey (Click to copy)
LLKMUZAISVDKFO-PJPUVCQISA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-40(9,10)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)38(42)37(41)29-39(36,7)8/h11-27,37,41,43H,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+/t37-/m0/s1
SMILES (Click to copy)
CC(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/C1=C(C(=O)[C@@H](O)CC1(C)C)C)\C)/C)/C)O

Other Databases

LIPIDBANK ID
VCA1020
PubChem CID
16061237
Carotenoid ID
CA00264

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
5th Oct 2022