Structure Database (LMSD)

O O
Common Name
Beta-Cryptoxanthin laurate
Systematic Name
(3R)-3-Dodecanoyloxy-β,β-Carotene
Synonyms
LM ID
LMPR01070691
Formula
C52H78O2
Exact Mass
Calculate m/z
734.60018
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)
BBSABGISYQGCJF-QRNRQIDLSA-N
InChi (Click to copy)
InChI=1S/C52H78O2/c1-12-13-14-15-16-17-18-19-20-33-50(53)54-47-39-46(7)49(52(10,11)40-47)37-35-44(5)31-24-29-42(3)27-22-21-26-41(2)28-23-30-43(4)34-36-48-45(6)32-25-38-51(48,8)9/h21-24,26-31,34-37,47H,12-20,25,32-33,38-40H2,1-11H3/b22-21+,28-23+,29-24+,36-34+,37-35+,41-26+,42-27+,43-30+,44-31+/t47-/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)CCCCCCCCCCC

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
101997813
Carotenoid ID
CA00970

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 2
Aromatic Rings
Rotatable Bonds 22
Van der Waals Molecular Volume 869.34
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 16.33
Molar Refractivity 239.01

Admin

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