Structure Database (LMSD)

Common Name
Ditaxanthin
Systematic Name
Methyl-3,6-epoxy-5-hydroxy-4,5-dihydro-8'-apo-ε,psi-caroten-8'-oate
Synonyms
LM ID
LMPR01070601
Formula
C31H42O4
Exact Mass
Calculate m/z
478.30831
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

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Argythamnia heterantha (#3018710)
Magnoliopsida (#3398)
C-26 and C-30 apocarotenoids from seeds of Ditaxis heterantha with antioxidant activity and protection against DNA oxidative damage.,
J Nat Prod, 2006
Pubmed ID: 16933864

String Representations

InChiKey (Click to copy)
LTYWXDKNOZKXJR-UXMQVZHISA-N
InChi (Click to copy)
InChI=1S/C31H42O4/c1-23(13-9-10-14-24(2)17-12-18-26(4)28(32)34-8)15-11-16-25(3)19-20-31-29(5,6)21-27(35-31)22-30(31,7)33/h9-20,27,33H,21-22H2,1-8H3/b10-9+,15-11+,17-12+,20-19+,23-13+,24-14+,25-16+,26-18+/t27-,30-,31+/m0/s1
SMILES (Click to copy)
C1(C)(C)[C@]2(O[C@H](C[C@@]2(O)C)C1)/C=C/C(/C)=C/C=C/C(/C)=C/C=C/C=C(/C=C/C=C(\C)/C(=O)OC)\C

Other Databases

PubChem CID
16083084
Carotenoid ID
CA01074

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 2
Aromatic Rings
Rotatable Bonds 10
Van der Waals Molecular Volume 531.54
Topological Polar Surface Area 57.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 7.74
Molar Refractivity 146.38

Admin

Created at
17th Nov 2021
Updated at
30th Nov 2021