Structure Database (LMSD)

O O O O
Common Name
Physalien
Systematic Name
(3R,3'R)-3,3'-Dihexadecanoyloxy-β,β-carotene
Synonyms
  • Zeaxanthin dipalmitate
LM ID
LMPR01070706
Formula
Exact Mass
Calculate m/z
1044.88736
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
XACHQDDXHDTRLX-XLVVAOPESA-N
InChi (Click to copy)
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/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/C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)=C(C)C[C@H]1OC(CCCCCCCCCCCCCCC)=O

References

Comments
Imported from http://carotenoiddb.jp/

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Lycium barbarum (#112863)
Magnoliopsida (#3398)
Goji (Lycium barbarum and L. chinense): Phytochemistry, pharmacology and safety in the perspective of traditional uses and recent popularity.,
Planta Med, 2010
Pubmed ID: 19844860

Other Databases

KEGG ID
CHEBI ID
PubChem CID
Carotenoid ID

Calculated Physicochemical Properties

Heavy Atoms 76
Rings 2
Aromatic Rings
Rotatable Bonds 42
Van der Waals Molecular Volume 1230.28
Topological Polar Surface Area 52.60
Hydrogen Bond Donors
Hydrogen Bond Acceptors 4
logP 23.18
Molar Refractivity 333.57

Admin

Created at
17th Nov 2021
Updated at
2nd Dec 2021