ChemFOnt: Showing chemical card for (2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid (CFc000163881)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:55:06 UTC

Chemfont ID

CFc000163881

Molecule Identification

Common Name

Definition

(2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Based on a literature review very few articles have been published on (2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoate	Generator
(2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoate	Generator
(2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulphanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid	Generator

Chemical Formula

C₃₆H₅₁N₃O₁₅S

Average Molecular Weight

797.87

Monoisotopic Molecular Weight

797.304089128

IUPAC Name

Traditional Name

(2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-(carboxymethyl-C-hydroxycarbonimidoyl)ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid

CAS Registry Number

Not Available

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)C(O)=O)/C(/[H])=C(\C)/C(/[H])=C(\[H])C(SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)C(C)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C36H51N3O15S/c1-19(10-7-11-21(3)33(48)49)8-5-6-9-20(2)12-14-26(22(4)35(52)54-36-31(46)30(45)29(44)25(17-40)53-36)55-18-24(32(47)38-16-28(42)43)39-27(41)15-13-23(37)34(50)51/h5-12,14,22-26,29-31,36,40,44-46H,13,15-18,37H2,1-4H3,(H,38,47)(H,39,41)(H,42,43)(H,48,49)(H,50,51)/b6-5+,10-7+,14-12+,19-8+,20-9+,21-11+

InChI Key

YCEMFWNGKPUKIE-SHOKTBPXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Diterpenoid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
N-acyl-alpha amino acid or derivatives
Tetracarboxylic acid or derivatives
N-acyl-alpha-amino acid
Hexose monosaccharide
Alpha-amino acid or derivatives
Alpha-amino acid
Hydroxy fatty acid
Thia fatty acid
Sugar acid
Fatty acid ester
Fatty acyl
Monosaccharide
Oxane
Amino acid or derivatives
Secondary alcohol
Carboxylic acid ester
Amino acid
Acetal
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Polyol
Amine
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Alcohol
Primary aliphatic amine
Organic oxide
Primary amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Primary alcohol
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	-0.89	ALOGPS
logP	-1.4	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	319.55 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	203.36 m³·mol⁻¹	ChemAxon
Polarizability	84.76 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

HMDB0183591

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 (2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid (CFc000163881)

MOL for CFc000163881 ((2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid)

3D MOL for CFc000163881 ((2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid)

3D SDF for CFc000163881 ((2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid)

3D-SDF for CFc000163881 ((2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid)

PDB for CFc000163881 ((2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid)

3D PDB for CFc000163881 ((2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid)

SMILES for CFc000163881 ((2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid)

INCHI for CFc000163881 ((2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid)

Structure for CFc000163881 ((2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid)

3D Structure for CFc000163881 ((2E,4E,6E,8E,10E,12E)-14-({2-[(4-amino-4-carboxy-1-hydroxybutylidene)amino]-2-[(carboxymethyl)-C-hydroxycarbonimidoyl]ethyl}sulfanyl)-2,6,11,15-tetramethyl-16-oxo-16-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexadeca-2,4,6,8,10,12-hexaenoic acid)