Structure Database (LMSD)

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
View MassBank spectra

Classification

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

References

Taxonomy Information

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

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

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