Structure Database (LMSD)
Common Name
Mytiloxanthinone
Systematic Name
Synonyms
3D model of Mytiloxanthinone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
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
String Representations
InChiKey (Click to copy)
AEOORGIQHLESFZ-QWVKLNNPSA-N
InChi (Click to copy)
InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33,41,43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,40-/m1/s1
SMILES (Click to copy)
C(=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([C@]1(C)C(C)(C)CC(=O)C1)=O
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
2
Aromatic Rings
0
Rotatable Bonds
9
Van der Waals Molecular Volume
676.68
Topological Polar Surface Area
74.60
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
9.63
Molar Refractivity
184.31
Admin
Created at
-
Updated at
19th Jul 2021