Structure Database (LMSD)

Common Name
beta-Cryptoxanthin myristate
Systematic Name
(3R)-3-Tetradecanoyloxy-β,β-Carotene
Synonyms
LM ID
LMPR01070695
Formula
C54H82O2
Exact Mass
Calculate m/z
762.63148
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)
UFGVUQBOPHBFOV-AWAOGRFKSA-N
InChi (Click to copy)
InChI=1S/C54H82O2/c1-12-13-14-15-16-17-18-19-20-21-22-35-52(55)56-49-41-48(7)51(54(10,11)42-49)39-37-46(5)33-26-31-44(3)29-24-23-28-43(2)30-25-32-45(4)36-38-50-47(6)34-27-40-53(50,8)9/h23-26,28-33,36-39,49H,12-22,27,34-35,40-42H2,1-11H3/b24-23+,30-25+,31-26+,38-36+,39-37+,43-28+,44-29+,45-32+,46-33+/t49-/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)CCCCCCCCCCCCC

Other Databases

PubChem CID
86291094
Carotenoid ID
CA00974

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 2
Aromatic Rings
Rotatable Bonds 24
Van der Waals Molecular Volume 903.94
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 17.11
Molar Refractivity 248.24

Admin

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