Structure Database (LMSD)

HO OH
Common Name
Diatoxanthin
Systematic Name
(3R,3'R)-7,8-Didehydro-β,β-carotene-3,3'-diol
Synonyms
  • 7,8-Didehydrozeaxanthin
LM ID
LMPR01070054
Formula
C40H54O2
Exact Mass
Calculate m/z
566.41238
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)
HNYJHQMUSVNWPV-DRCJTWAYSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
SMILES (Click to copy)
C1C(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/C2=C(C)C[C@@H](O)CC2(C)C)=C(C)C[C@H]1O

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Skeletonema costatum (#2843)
Coscinodiscophyceae (#33836)
Carotenoid Distribution Patterns in Bacillariophyceae (Diatoms),
Biochem System Ecol, 1988

Other Databases

CHEBI ID
181837
LIPIDBANK ID
VCA0052
PubChem CID
6440986
Carotenoid ID
CA00324
PDB ID
ET4

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 661.74
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 10.57
Molar Refractivity 183.83

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Created at
-
Updated at
25th Oct 2023