Structure Database (LMSD)

Common Name
Monoanhydroeschscholtzxanthin
Systematic Name
(3S)-2',3',4',5'-Tetradehydro-4,5'-retro-β,β-caroten-3-ol
Synonyms
LM ID
LMPR01070632
Formula
C40H52O
Exact Mass
Calculate m/z
548.401815
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)
MSJNXGZSUAPJJA-PVUYRUFZSA-N
InChi (Click to copy)
InChI=1S/C40H52O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-28,36,41H,29H2,1-10H3/b16-11+,17-12+,20-13+,21-14+,30-18+,31-19+,32-23+,33-24+,37-25-,38-26-/t36-/m1/s1
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[C@@H]1O

Other Databases

PubChem CID
162932466
Carotenoid ID
CA00364

Calculated Physicochemical Properties

Heavy Atoms 41
Rings 2
Aromatic Rings
Rotatable Bonds 9
Van der Waals Molecular Volume 650.31
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 11.41
Molar Refractivity 183.11

Admin

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