Structure Database (LMSD)

O O
Common Name
Beta-Cryptoxanthin oleate
Systematic Name
(3R)-3-(9-cis-Octadecanoyloxy)-β,β-Carotene
Synonyms
LM ID
LMPR01070692
Formula
C58H88O2
Exact Mass
Calculate m/z
816.67843
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C40 isoprenoids (tetraterpenes) [PR0107]

String Representations

InChiKey (Click to copy)
QAOOANGNCMDMQG-GIVWXHECSA-N
InChi (Click to copy)
InChI=1S/C58H88O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-39-56(59)60-53-45-52(7)55(58(10,11)46-53)43-41-50(5)37-30-35-48(3)33-28-27-32-47(2)34-29-36-49(4)40-42-54-51(6)38-31-44-57(54,8)9/h19-20,27-30,32-37,40-43,53H,12-18,21-26,31,38-39,44-46H2,1-11H3/b20-19-,28-27+,34-29+,35-30+,42-40+,43-41+,47-32+,48-33+,49-36+,50-37+/t53-/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(CCCCCCC/C=C\CCCCCCCC)=O

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

Other Databases

PubChem CID
162885861
Carotenoid ID
CA00973

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 2
Aromatic Rings
Rotatable Bonds 27
Van der Waals Molecular Volume 970.50
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 18.45
Molar Refractivity 266.62

Admin

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