ChemFOnt: Showing chemical card for 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000136609)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:10:16 UTC

Chemfont ID

CFc000136609

Molecule Identification

Common Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Definition

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoate	Generator
2-Amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulphanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	Generator

Chemical Formula

C₄₀H₆₇N₃O₇S

Average Molecular Weight

734.05

Monoisotopic Molecular Weight

733.469972683

IUPAC Name

2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid

Traditional Name

2-amino-4-{[1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCC(O)C(C)(CC\C([H])=C(\C)CCC=C(C)C)SCC(N=C(O)CCC(N)C(O)=O)C(O)=NCC(O)=O)=C(\C)CC\C([H])=C(/C)CCC=C(C)C

InChI Identifier

InChI=1S/C40H67N3O7S/c1-28(2)14-9-16-30(5)18-11-19-31(6)20-12-22-35(44)40(8,25-13-21-32(7)17-10-15-29(3)4)51-27-34(38(48)42-26-37(46)47)43-36(45)24-23-33(41)39(49)50/h14-15,18,20-21,33-35,44H,9-13,16-17,19,22-27,41H2,1-8H3,(H,42,48)(H,43,45)(H,46,47)(H,49,50)/b30-18+,31-20+,32-21-

InChI Key

CZZFHQZVCJNBMC-YMAMBSJCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Alpha peptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Branched fatty acid
Hydroxy fatty acid
Thia fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Amino acid or derivatives
Amino acid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Amine
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Primary amine
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00083 g/L	ALOGPS
logP	2.55	ALOGPS
logP	5.61	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	2.02	ChemAxon
pKa (Strongest Basic)	9.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	186.03 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	213.58 m³·mol⁻¹	ChemAxon
Polarizability	85.13 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

HMDB0156201

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 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid (CFc000136609)

MOL for CFc000136609 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D MOL for CFc000136609 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D SDF for CFc000136609 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D-SDF for CFc000136609 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

PDB for CFc000136609 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D PDB for CFc000136609 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

SMILES for CFc000136609 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

INCHI for CFc000136609 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

Structure for CFc000136609 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)

3D Structure for CFc000136609 (2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[(6Z,14E,18E)-11-hydroxy-2,6,10,15,19,23-hexamethyltetracosa-2,6,14,18,22-pentaen-10-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid)