Structure Database (LMSD)
Common Name
Cer(t18:0/22:0)
Systematic Name
N-(docosanoyl)-4R-hydroxysphinganine
Synonyms
- N-(docosanoyl)-phytoceramide
- Cer[NP]
LM ID
LMSP02030008
Formula
Exact Mass
Calculate m/z
639.616559
Sum Composition
Abbrev Chains
Cer 18:0;O3/22:0
Status
Curated
3D model of Cer(t18:0/22:0)
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Biological Context
C22 Phytoceramide is a sphingolipid that has been found in Moro blood orange (C. sinensis) peels.1 It has also been found in primary human astrocytes.2 [Matreya, LLC. Catalog No. 2140]
This information has been provided by Cayman Chemical
References
1. Valsecchi, M., Mauri, L., Casellato, R., et al. Ceramides as possible nutraceutical compounds: Characterization of the ceramides of the Moro blood orange (Citrus sinensis). J. Agric. Food Chem. 60(40), 10103-10110 (2012).
2. Dasgupta, S., Kong, J., and Bieberich, E. Phytoceramide in vertebrate tissues: One step chromatography separation for molecular characterization of ceramide species. PLoS One 8(11), e80841 (2013).
References
String Representations
InChiKey (Click to copy)
CIMNZQFRNXDRER-HIERITDVSA-N
InChi (Click to copy)
InChI=1S/C40H81NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39(44)41-37(36-42)40(45)38(43)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h37-38,40,42-43,45H,3-36H2,1-2H3,(H,41,44)/t37-,38+,40-/m0/s1
SMILES (Click to copy)
[C@](CO)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCCCCC
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
45
Rings
0
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
744.08
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
12.24
Molar Refractivity
196.77
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Updated at
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