ChemFOnt: Showing chemical card for 2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid (CFc000166836)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 00:00:20 UTC

Chemfont ID

CFc000166836

Molecule Identification

Common Name

Definition

2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. 2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[(2-Amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetate	Generator
2-[(2-Amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulphooxy)icosa-7,9,11,14-tetraen-6-yl]sulphanyl}-1-hydroxypropylidene)amino]acetate	Generator
2-[(2-Amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulphooxy)icosa-7,9,11,14-tetraen-6-yl]sulphanyl}-1-hydroxypropylidene)amino]acetic acid	Generator

Chemical Formula

C₄₅H₆₈N₂O₉S₂

Average Molecular Weight

845.16

Monoisotopic Molecular Weight

844.436624126

IUPAC Name

Traditional Name

[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])/C(/[H])=C(\[H])/C(/[H])=C(\[H])C(SCC(N)C(O)=NCC(O)=O)C(CCCC(=O)OCC([H])=C(C)C([H])=C([H])C([H])=C(C)C(\[H])=C(/[H])C1=C(C)CCCC1(C)C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C45H68N2O9S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-26-41(57-34-39(46)44(51)47-33-42(48)49)40(56-58(52,53)54)25-20-27-43(50)55-32-30-36(3)23-19-22-35(2)28-29-38-37(4)24-21-31-45(38,5)6/h11-12,14-19,22-23,26,28-30,39-41H,7-10,13,20-21,24-25,27,31-34,46H2,1-6H3,(H,47,51)(H,48,49)(H,52,53,54)/b12-11-,15-14-,17-16+,23-19?,26-18+,29-28+,35-22?,36-30?

InChI Key

SUVFOKYUNARYTK-UCUUZIOMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Oxepane
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00031 g/L	ALOGPS
logP	3.43	ALOGPS
logP	8.43	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	9.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	185.81 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	245.37 m³·mol⁻¹	ChemAxon
Polarizability	97.51 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

HMDB0186569

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-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid (CFc000166836)

MOL for CFc000166836 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

3D MOL for CFc000166836 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

3D SDF for CFc000166836 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

3D-SDF for CFc000166836 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

PDB for CFc000166836 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

3D PDB for CFc000166836 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

SMILES for CFc000166836 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

INCHI for CFc000166836 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

Structure for CFc000166836 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)

3D Structure for CFc000166836 (2-[(2-amino-3-{[(7E,9E,11Z,14Z)-1-{[(8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraen-1-yl]oxy}-1-oxo-5-(sulfooxy)icosa-7,9,11,14-tetraen-6-yl]sulfanyl}-1-hydroxypropylidene)amino]acetic acid)