Structure Database (LMSD)

Common Name
(3S,3'S,4'R)-4-Keto-4'-hydroxydiatoxanthin
Systematic Name
(3S,3'S,4'R)-3,3',4'-Trihydroxy-7',8'-didehydro-β,β-caroten-4-one
Synonyms
LM ID
LMPR01070815
Formula
C40H52O4
Exact Mass
Calculate m/z
596.38656
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]

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Carassius auratus (#7957)
Actinopteri (#186623)
Carotenoids and their metabolism in the goldfish Carassius auratus (Hibuna),
Comp Biochem Physiol B, 1999

String Representations

InChiKey (Click to copy)
OZTXZZFLUCKUIZ-CHOAXSPLSA-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/C1C(C)(C)C[C@H](O)C(=O)C=1C)\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

PubChem CID
101038553
Carotenoid ID
CA00497

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 2
Aromatic Rings
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
17th Nov 2021
Updated at
14th Dec 2021