ChemFOnt: Showing chemical card for Cer(d16:1/TXB2) (CFc000269372)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:09:43 UTC

Chemfont ID

CFc000269372

Molecule Identification

Common Name

Cer(d16:1/TXB2)

Definition

2698

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(5Z)-7-[(2R,3S,4S)-4,6-Dihydroxy-2-[(3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]-N-[(2S,3R)-1,3-dihydroxyhexadec-4-en-2-yl]hept-5-enimidate	Generator

Chemical Formula

C₃₆H₆₅NO₇

Average Molecular Weight

623.916

Monoisotopic Molecular Weight

623.476103437

IUPAC Name

(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]-N-[(2S,3R,4E)-1,3-dihydroxyhexadec-4-en-2-yl]hept-5-enamide

Traditional Name

(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]-N-[(2S,3R,4E)-1,3-dihydroxyhexadec-4-en-2-yl]hept-5-enamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC

InChI Identifier

InChI=1S/C36H65NO7/c1-3-5-7-8-9-10-11-12-13-14-19-23-32(40)31(28-38)37-35(42)24-20-16-15-18-22-30-33(41)27-36(43)44-34(30)26-25-29(39)21-17-6-4-2/h15,18-19,23,25-26,29-34,36,38-41,43H,3-14,16-17,20-22,24,27-28H2,1-2H3,(H,37,42)/b18-15-,23-19+,26-25+/t29-,30-,31-,32+,33-,34+,36?/m0/s1

InChI Key

KCMDJPYIVKRHNX-VAXCZYQZSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Physiological effect

Health effect

Metabolic disorder

Metabolic syndrome (PMID: 24214972)

Endocrine system disorder

Diabetes mellitus (PMID: 17588815)

Nervous system disorder

Central nervous system disorder

Neurodegenerative disease (PMID: 17588815)

Disposition

Biological location

Cell

All cells and tissues (HMDB: HMDB0289856)

Cellular substructure

Organelle

Endoplasmic reticulum (PMID: 12408751)

Golgi apparatus membrane (PMID: 12408751)
Cell membrane (PMID: 12408751)

Source

Endogenous

Endogenous (HMDB: HMDB0289856)

Process

Naturally occurring process

Biological process

Cellular process

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0024 g/L	ALOGPS
logP	5.71	ALOGPS
logP	6.64	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.33	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	139.48 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	180.67 m³·mol⁻¹	ChemAxon
Polarizability	76.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0289856

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Cer(d16:1/TXB2) (CFc000269372)

MOL for CFc000269372 (Cer(d16:1/TXB2))

3D MOL for CFc000269372 (Cer(d16:1/TXB2))

3D SDF for CFc000269372 (Cer(d16:1/TXB2))

3D-SDF for CFc000269372 (Cer(d16:1/TXB2))

PDB for CFc000269372 (Cer(d16:1/TXB2))

3D PDB for CFc000269372 (Cer(d16:1/TXB2))

SMILES for CFc000269372 (Cer(d16:1/TXB2))

INCHI for CFc000269372 (Cer(d16:1/TXB2))

Structure for CFc000269372 (Cer(d16:1/TXB2))

3D Structure for CFc000269372 (Cer(d16:1/TXB2))