Structure Database (LMSD)

Common Name
6'-Epimonadoxanthin
Systematic Name
(3R,3'R,6'S)-7,8-Didehydro-β,ε-carotene-3,3'-diol
Synonyms
LM ID
LMPR01070903
Formula
C40H54O2
Exact Mass
Calculate m/z
566.412381
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
Gymnogobius castaneus (#255296)
Actinopteri (#186623)
New Acetylenic Carotenoid 6'-Epimonadoxanthin from the Rosary Goby Gymnogobius castaneus.,
J Oleo Sci, 2018
Pubmed ID: 30305558

String Representations

InChiKey (Click to copy)
VAGYSFRRYPPSFX-RPUAHKOYSA-N
InChi (Click to copy)
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37+/m0/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=C/[C@@H]2C(C)=C[C@H](O)C[C@]2(C)C)=C(C)C[C@H]1O

Other Databases

PubChem CID
171119109
Carotenoid ID
CA01234

Calculated Physicochemical Properties

Heavy Atoms 42
Rings 2
Aromatic Rings
Rotatable Bonds 8
Van der Waals Molecular Volume 661.74
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 10.42
Molar Refractivity 183.76

Admin

Created at
17th Nov 2021
Updated at
22nd Dec 2021