Structure Database (LMSD)

Common Name
4-Keto-4'-hydroxydiatoxanthin
Systematic Name
(3S,3'S,4'S)-3,3',4'-Trihydroxy-7',8'-didehydro-β,β-caroten-4-one
Synonyms
  • (3S,3'S,4'S)-4-Keto-4'-hydroxydiatoxanthin
LM ID
LMPR01070076
Formula
C40H52O4
Exact Mass
Calculate m/z
596.38656
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
Patiria pectinifera (#7594)
Asteroidea (#7588)
New acetylenic carotenoids from the starfishes Asterina pectinifera and Asterias amurensis

String Representations

InChiKey (Click to copy)
OZTXZZFLUCKUIZ-PHJJZUTBSA-N
InChi (Click to copy)
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-21,23,35-36,38,41-42,44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,27-15+,28-16+,29-19+,30-20+/t35-,36-,38-/m0/s1
SMILES (Click to copy)
C(=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C)\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C#CC1=C(C)[C@H](O)[C@@H](O)CC1(C)C

Other Databases

CHEBI ID
187207
LIPIDBANK ID
VCA0074
PubChem CID
14408313
Carotenoid ID
CA00498

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 676.68
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 9.00
Molar Refractivity 186.12

Admin

Created at
-
Updated at
22nd Mar 2024