Structure Database (LMSD)

Common Name
Anhydroeschscholtzxanthin
Systematic Name
2,3,2',3',4',5'-Hexadehydro-4,5'-retro-β,β-carotene
Synonyms
LM ID
LMPR01070628
Formula
C40H50
Exact Mass
Calculate m/z
530.39125
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
Buxus sempervirens (#4002)
Magnoliopsida (#3398)
The leaves of the common box,Buxus sempervirens (Buxaceae), become red as the level of a red carotenoid, anhydroeschscholtzxanthin, increases,
J Plant Res, 1995

String Representations

InChiKey (Click to copy)
PWZXLDMNUZDPKS-WFVYOHTHSA-N
InChi (Click to copy)
InChI=1S/C40H50/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-30H,1-10H3/b17-11+,18-12+,21-13+,22-14+,31-19+,32-20+,33-25+,34-26+,37-27-,38-28-
SMILES (Click to copy)
C1=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=CC=C\2C)/C(C)(C)C=C1

Other Databases

PubChem CID
16061192
Carotenoid ID
CA00314

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 2
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 638.88
Topological Polar Surface Area 0.00
Hydrogen Bond Donors
Hydrogen Bond Acceptors
logP 11.93
Molar Refractivity 181.11

Admin

Created at
17th Nov 2021
Updated at
1st Dec 2021