Structure Database (LMSD)
Common Name
Halocynthiaxanthin
Systematic Name
Synonyms
3D model of Halocynthiaxanthin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
CNOIXMULOQWVGR-ABUIXNMTSA-N
InChi (Click to copy)
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-20,33-34,41-42H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t33-,34+,39-,40+/m1/s1
SMILES (Click to copy)
C(/C#CC1=C(C)C[C@@H](O)CC1(C)C)(=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)\C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Halocynthia roretzi
(#7729)
Ascidiacea
(#7713)
Carotenoids of Sea Squirts. I. New Marine Carotenoids, Halocynthiaxanthin and Mytiloxanthinone from Halocynthia roretzi,
J Chromatog, 1984
J Chromatog, 1984
DOI:
10.1248/cpb.32.4309
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
3
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
669.60
Topological Polar Surface Area
70.06
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
9.75
Molar Refractivity
184.86
Admin
Created at
-
Updated at
19th Jul 2021