Structure Database (LMSD)
Common Name
(3'Z,5'Z)-Celaxanthin
Systematic Name
(3'Z,5'Z)-3',4'-Didehydro-β,psi-caroten-3-ol
Synonyms
3D model of (3'Z,5'Z)-Celaxanthin
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)
YYAZSYBBIFIQJT-VQIXHKMUSA-N
InChi (Click to copy)
InChI=1S/C40H54O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-28,38,41H,29-30H2,1-10H3/b12-11+,20-13-,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23-,35-24+,36-26+/t38-/m1/s1
SMILES (Click to copy)
C1C(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(\C=C/C=C(\C)/C)/C)=C(C)C[C@H]1O
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Celastrus orbiculatus
(#85181)
Magnoliopsida
(#3398)
Sterically hindered carotenoids with 3Z, 5Z configuration from the seeds of oriental bitter sweet, Celastrus orbiculatus.,
Phytochemistry, 2009
Phytochemistry, 2009
Pubmed ID:
19467553
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
41
Rings
1
Aromatic Rings
Rotatable Bonds
12
Van der Waals Molecular Volume
662.67
Topological Polar Surface Area
20.23
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
1
logP
11.81
Molar Refractivity
185.29
Admin
Created at
17th Nov 2021
Updated at
25th Nov 2021