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
LM ID
LMPR01070513
Formula
C40H54O
Exact Mass
Calculate m/z
550.417465
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
Celastrus orbiculatus (#85181)
Magnoliopsida (#3398)
Sterically hindered carotenoids with 3Z, 5Z configuration from the seeds of oriental bitter sweet, Celastrus orbiculatus.,
Phytochemistry, 2009
Pubmed ID: 19467553

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

Other Databases

PubChem CID
162873652
Carotenoid ID
CA00950

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