Structure Database (LMSD)
Common Name
Beta-Cryptoxanthin caprate
Systematic Name
(3R)-3-Decanoyloxy-β,β-Carotene
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of Beta-Cryptoxanthin caprate
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)
PXJNWYHZVDYQBE-RGVHLPJASA-N
InChi (Click to copy)
InChI=1S/C50H74O2/c1-12-13-14-15-16-17-18-31-48(51)52-45-37-44(7)47(50(10,11)38-45)35-33-42(5)29-22-27-40(3)25-20-19-24-39(2)26-21-28-41(4)32-34-46-43(6)30-23-36-49(46,8)9/h19-22,24-29,32-35,45H,12-18,23,30-31,36-38H2,1-11H3/b20-19+,26-21+,27-22+,34-32+,35-33+,39-24+,40-25+,41-28+,42-29+/t45-/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)CCCC2(C)C)=C(C)C[C@H]1OC(=O)CCCCCCCCC
References
Comments
Imported from http://carotenoiddb.jp/
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Citrus reticulata
(#85571)
Magnoliopsida
(#3398)
Fruit Juice Carotenol Fatty Acid Esters and Carotenoids As Identified by Matrix-Assisted Laser Desorption Ionization (MALDI) Mass Spectrometry,
J. Agric. Food Chem., 1996
J. Agric. Food Chem., 1996
DOI:
10.1021/jf960057y
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
2
Aromatic Rings
Rotatable Bonds
20
Van der Waals Molecular Volume
834.74
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors
2
logP
15.55
Molar Refractivity
229.78
Admin
Created at
17th Nov 2021
Updated at
2nd Dec 2021