Structure Database (LMSD)

Common Name
Beta-Cryptoxanthin palmitoleate
Systematic Name
(3R)-3-(9-cis-Hexadecanoyloxy)-β,β-Carotene
Synonyms
LM ID
LMPR01070696
Formula
C56H84O2
Exact Mass
Calculate m/z
788.64713
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)
BPCXMAYEGVVXMK-IQLCJWNESA-N
InChi (Click to copy)
InChI=1S/C56H84O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-37-54(57)58-51-43-50(7)53(56(10,11)44-51)41-39-48(5)35-28-33-46(3)31-26-25-30-45(2)32-27-34-47(4)38-40-52-49(6)36-29-42-55(52,8)9/h17-18,25-28,30-35,38-41,51H,12-16,19-24,29,36-37,42-44H2,1-11H3/b18-17-,26-25+,32-27+,33-28+,40-38+,41-39+,45-30+,46-31+,47-34+,48-35+/t51-/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\CCCCCC)=O

Other Databases

PubChem CID
163078512
Carotenoid ID
CA00971

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 2
Aromatic Rings
Rotatable Bonds 25
Van der Waals Molecular Volume 935.90
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 17.67
Molar Refractivity 257.38

Admin

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