Structure Database (LMSD)

Common Name
Beta-Cryptoxanthin caprate
Systematic Name
(3R)-3-Decanoyloxy-β,β-Carotene
Synonyms
LM ID
LMPR01070684
Formula
C50H74O2
Exact Mass
Calculate m/z
706.56888
Status
Active
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
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

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

Other Databases

PubChem CID
163033160
Carotenoid ID
CA00969

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