Structure Database (LMSD)

Common Name
Salmoxanthin
Systematic Name
(3S,5R,6S,3'S,6'R)-5,6-Epoxy-5,6-dihydro-β,ε-carotene-3,3',6'-triol
Synonyms
  • Trollixanthin
LM ID
LMPR01070193
Formula
C40H56O4
Exact Mass
Calculate m/z
600.41786
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
Oncorhynchus keta (#8018)
Actinopteri (#186623)
Salmoxanthin, deepoxysalmoxanthin, and 7,8-didehydrodeepoxysalmoxanthin from the Salmon Oncorhynchus keta.,
J Nat Prod, 2001
Pubmed ID: 11325236

String Representations

InChiKey (Click to copy)
SVQBXFMDOMCWNO-ANLGSCMUSA-N
InChi (Click to copy)
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39(43)33(5)25-34(41)26-36(39,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-40-37(8,9)27-35(42)28-38(40,10)44-40/h11-25,34-35,41-43H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t34-,35+,38-,39+,40+/m1/s1
SMILES (Click to copy)
[C@]12(O[C@]1(C)C[C@@H](O)C[C@@]2(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@]1(O)C(C)=C[C@@H](O)C[C@@]1(C)C

Other Databases

LIPIDBANK ID
VCA1111
PubChem CID
10507805

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 3
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 672.24
Topological Polar Surface Area 73.22
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 10.16
Molar Refractivity 187.64

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Created at
-
Updated at
5th Mar 2021