Structure Database (LMSD)

Common Name
7,8-Didehydrodeepoxysalmoxanthin
Systematic Name
(3R,3'S,6'R)-7,8-Didehydro-β,ε-carotene-3,3',6'-triol
Synonyms
  • Gobiusxanthin
LM ID
LMPR01070195
Formula
C40H54O3
Exact Mass
Calculate m/z
582.407295
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

Biological Context

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)
HBQMPUHSZHRZGF-SYVHPFSVSA-N
InChi (Click to copy)
InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-37-33(5)25-35(41)27-38(37,7)8)15-11-12-16-30(2)18-14-20-32(4)23-24-40(43)34(6)26-36(42)28-39(40,9)10/h11-20,23-24,26,35-36,41-43H,25,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t35-,36-,40+/m1/s1
SMILES (Click to copy)
C1(=C(C)C[C@@H](O)C[C@@]1(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
VCA1113
PubChem CID
16061299
Carotenoid ID
CA00605

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 2
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 670.53
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 9.82
Molar Refractivity 185.73

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Created at
-
Updated at
5th Mar 2021