Structure Database (LMSD)
Common Name
Isoagelaxanthin A
Systematic Name
β,chi-Caroten-3-ol
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Isoagelaxanthin A
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)
NESMADWTULLJTN-XCPXDVNQSA-N
InChi (Click to copy)
InChI=1S/C40H52O/c1-29(17-13-19-31(3)21-24-37-25-23-33(5)35(7)36(37)8)15-11-12-16-30(2)18-14-20-32(4)22-26-39-34(6)27-38(41)28-40(39,9)10/h11-26,38,41H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,24-21+,26-22+,29-15+,30-16+,31-19+,32-20+
SMILES (Click to copy)
C(=C/C1C(C)(C)CC(O)CC=1C)\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=CC=C(C)C(C)=C1C
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Acanthella (in: Porifera)
(#2688216)
Demospongiae
(#6042)
The structure of isoagelaxanthin a in sea sponge Acanthella vulgata,
NIPPON SUISAN GAKKAISHI, 1982
NIPPON SUISAN GAKKAISHI, 1982
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
2
Aromatic Rings
1
Rotatable Bonds
10
Van der Waals Molecular Volume
639.41
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
11.42
Molar Refractivity
183.51
Admin
Created at
17th Nov 2021
Updated at
10th Jan 2022