Showing chemical card for Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)) (CFc000269622)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:10:11 UTC

Chemfont ID

CFc000269622

Molecule Identification

Common Name

Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S))

Definition

2721

Structure

MOL SDF PDB SMILES InChI

SMILES for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))

[H][C@@](CO)(NC(=O)CCC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCCC)[C@H](O)\C=C\CCCCCCCCCCCCCCC

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INCHI for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))

InChI=1S/C40H71NO4/c1-3-5-7-9-11-12-13-14-15-16-17-18-22-26-30-34-39(44)38(36-42)41-40(45)35-31-27-23-20-19-21-25-29-33-37(43)32-28-24-10-8-6-4-2/h20-21,23-25,28-30,33-34,37-39,42-44H,3-19,22,26-27,31-32,35-36H2,1-2H3,(H,41,45)/b23-20-,25-21-,28-24-,33-29+,34-30+/t37-,38-,39+/m0/s1

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Structure for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))

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3D Structure for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))

Synonyms

Value	Source
(5Z,8Z,10E,12S,14Z)-N-[(2S,3R)-1,3-Dihydroxyicos-4-en-2-yl]-12-hydroxyicosa-5,8,10,14-tetraenimidate	Generator

Chemical Formula

C₄₀H₇₁NO₄

Average Molecular Weight

630.011

Monoisotopic Molecular Weight

629.53830977

IUPAC Name

(5Z,8Z,10E,12S,14Z)-N-[(2S,3R,4E)-1,3-dihydroxyicos-4-en-2-yl]-12-hydroxyicosa-5,8,10,14-tetraenamide

Traditional Name

(5Z,8Z,10E,12S,14Z)-N-[(2S,3R,4E)-1,3-dihydroxyicos-4-en-2-yl]-12-hydroxyicosa-5,8,10,14-tetraenamide

CAS Registry Number

Not Available

SMILES

[H][C@@](CO)(NC(=O)CCC\C=C/C\C=C/C=C/[C@@H](O)C\C=C/CCCCC)[C@H](O)\C=C\CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C40H71NO4/c1-3-5-7-9-11-12-13-14-15-16-17-18-22-26-30-34-39(44)38(36-42)41-40(45)35-31-27-23-20-19-21-25-29-33-37(43)32-28-24-10-8-6-4-2/h20-21,23-25,28-30,33-34,37-39,42-44H,3-19,22,26-27,31-32,35-36H2,1-2H3,(H,41,45)/b23-20-,25-21-,28-24-,33-29+,34-30+/t37-,38-,39+/m0/s1

InChI Key

KZZPTZNTSLCRNM-SSVHWAGSSA-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: HMDB0290106)

Cellular substructure

Organelle

Endoplasmic reticulum (PMID: 12408751)

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

Source

Endogenous

Endogenous (HMDB: HMDB0290106)

Process

Naturally occurring process

Biological process

Cellular process

Apoptosis (PMID: 18216770)
Cell adhesion (PMID: 18216770)
Cell migration (PMID: 18216770)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0001 g/L	ALOGPS
logP	9.31	ALOGPS
logP	10.85	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	-0.95	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	89.79 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	199.36 m³·mol⁻¹	ChemAxon
Polarizability	81.26 Å³	ChemAxon
Number of Rings	0	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

HMDB0290106

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(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)) (CFc000269622)

MOL for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))

3D MOL for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))

3D SDF for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))

3D-SDF for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))

PDB for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))

3D PDB for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))

SMILES for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))

INCHI for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))

Structure for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))

3D Structure for CFc000269622 (Cer(d20:1/20:4(5Z,8Z,10E,14Z)-OH(12S)))