Milk Composition Database: Showing metabocard for Cer(d18:0/24:1(15Z)) (BMDB0011769)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:24:20 UTC

Update Date

2020-06-04 19:37:40 UTC

MCDB ID

BMDB0011769

Secondary Accession Numbers

BMDB11769

Metabolite Identification

Common Name

Cer(d18:0/24:1(15Z))

Description

Cer(D18:0/24:1(15Z)), also known as C24:1DH cer or N-15Z-C24:1 sphinganine, belongs to the class of organic compounds known as ceramides. These are lipid molecules containing a sphingosine in which the amine group is linked to a fatty acid. Thus, cer(D18:0/24:1(15Z)) is considered to be a ceramide lipid molecule. Cer(D18:0/24:1(15Z)) is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ceramide	MetBuilder
N-(15Z-Tetracosenoyl)-sphinganine	MetBuilder
Ceramide(D18:0/24:1(15Z))	MetBuilder
N-(15Z-Tetracosenoyl)-dihydrosphingosine	MetBuilder
N-(15Z-Tetracosenoyl)-D-erythro-sphinganine	MetBuilder
(15Z)-N-[(2S)-1,3-Dihydroxyoctadecan-2-yl]tetracos-15-enimidate	Generator

Chemical Formula

C₄₂H₈₃NO₃

Average Molecular Weight

650.13

Monoisotopic Molecular Weight

649.637295537

IUPAC Name

(15Z)-N-[(2S)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide

Traditional Name

(15Z)-N-[(2S)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17-/t40-,41?/m0/s1

InChI Key

YUULKFVZRXQHPM-LSBITIDFSA-N

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.39	ALOGPS
logP	14.27	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.56 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	202.74 m³·mol⁻¹	ChemAxon
Polarizability	88.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f89-0022009000-4fd77298c3b3f496a5dc	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1296026000-fbf328a2892c99d01a5c	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00e9-3469250000-61814b15fe5c9b2b5907	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000009000-5839d2e0353ce35639fa	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0wna-0036209000-7c5063e2f85ab2d5b3c8	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03k9-9188000000-ebb8b68ec10538120a49	2019-02-23	View Spectrum

Concentrations

Status	Value	Reference	Details
Detected and Quantified	0.235 +/- 0.002 uM	PMID: 30994344	details
Detected and Quantified	0.26 +/- 0.01 uM	PMID: 30994344	details
Detected and Quantified	0.46 +/- 0.01 uM	PMID: 30994344	details
Detected and Quantified	1.08 +/- 0.04 uM	PMID: 30994344	details

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.

Showing metabocard for Cer(d18:0/24:1(15Z)) (BMDB0011769)

Structure for BMDB0011769 (Cer(d18:0/24:1(15Z)))