ChemFOnt: Showing chemical card for 2-amino-6-{[(carboxyamino)methyl]amino}-4-hydroxyhexanoic acid (CFc000123409)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:49:06 UTC

Chemfont ID

CFc000123409

Molecule Identification

Common Name

2-amino-6-{[(carboxyamino)methyl]amino}-4-hydroxyhexanoic acid

Definition

6-{[({[(6s,12as)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}-2-amino-4-hydroxyhexanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 6-{[({[(6s,12as)-4-(dimethylamino)-6,10,12,12a-tetrahydroxy-6-methyl-1,3,11-trioxo-1,2,3,4,4a,5,5a,6,11,12a-decahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}-2-amino-4-hydroxyhexanoic acid. It is generated by unspecified-gutmicro enzyme via a keto-enol-tautomerization-pattern1 reaction. This keto-enol-tautomerization-pattern1 occurs in human gut microbiota.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{[({[(6S,12as)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}-2-amino-4-hydroxyhexanoate	Generator

Chemical Formula

C₂₉H₃₈N₄O₁₁

Average Molecular Weight

618.64

Monoisotopic Molecular Weight

618.25370806

IUPAC Name

6-{[({[(6S,12aS)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}-2-amino-4-hydroxyhexanoic acid

Traditional Name

6-{[({[(6S,12aS)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-2,4,4a,5,5a,11a-hexahydrotetracen-2-yl](hydroxy)methylidene}amino)methyl]amino}-2-amino-4-hydroxyhexanoic acid

CAS Registry Number

Not Available

SMILES

[H]C(O)(CCNCN=C(O)C1([H])C(=O)C([H])(N(C)C)C2([H])CC3([H])C([H])(C(=O)C4=C(C=CC=C4O)[C@@]3(C)O)C(=O)[C@]2(O)C1=O)CC([H])(N)C(O)=O

InChI Identifier

InChI=1S/C29H38N4O11/c1-28(43)13-5-4-6-17(35)18(13)22(36)19-14(28)10-15-21(33(2)3)23(37)20(25(39)29(15,44)24(19)38)26(40)32-11-31-8-7-12(34)9-16(30)27(41)42/h4-6,12,14-16,19-21,31,34-35,43-44H,7-11,30H2,1-3H3,(H,32,40)(H,41,42)/t12?,14?,15?,16?,19?,20?,21?,28-,29+/m1/s1

InChI Key

SDJZGBURDYPLIY-YDYSGCEFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
Alpha-amino acid
Alpha-amino acid or derivatives
Tetralin
Medium-chain hydroxy acid
Medium-chain fatty acid
Aryl ketone
Aryl alkyl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Amino fatty acid
Hydroxy fatty acid
1,3-diketone
Aralkylamine
Benzenoid
Fatty acid
Fatty acyl
1,3-dicarbonyl compound
1,3-aminoalcohol
Cyclic alcohol
Tertiary alcohol
Vinylogous acid
Ketone
Amino acid
Amino acid or derivatives
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Cyclic ketone
Polyol
Carboxylic acid derivative
Carboximidic acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Organic 1,3-dipolar compound
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Organic oxide
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organooxygen compound
Amine
Primary amine
Organic nitrogen compound
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0143000)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.23 g/L	ALOGPS
logP	-0.12	ALOGPS
logP	-5.4	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	1.82	ChemAxon
pKa (Strongest Basic)	9.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.38 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	152.49 m³·mol⁻¹	ChemAxon
Polarizability	63.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0143000

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-6-{[(carboxyamino)methyl]amino}-4-hydroxyhexanoic acid (CFc000123409)

MOL for CFc000123409 (2-amino-6-{[(carboxyamino)methyl]amino}-4-hydroxyhexanoic acid)

3D MOL for CFc000123409 (2-amino-6-{[(carboxyamino)methyl]amino}-4-hydroxyhexanoic acid)

3D SDF for CFc000123409 (2-amino-6-{[(carboxyamino)methyl]amino}-4-hydroxyhexanoic acid)

3D-SDF for CFc000123409 (2-amino-6-{[(carboxyamino)methyl]amino}-4-hydroxyhexanoic acid)

PDB for CFc000123409 (2-amino-6-{[(carboxyamino)methyl]amino}-4-hydroxyhexanoic acid)

3D PDB for CFc000123409 (2-amino-6-{[(carboxyamino)methyl]amino}-4-hydroxyhexanoic acid)

SMILES for CFc000123409 (2-amino-6-{[(carboxyamino)methyl]amino}-4-hydroxyhexanoic acid)

INCHI for CFc000123409 (2-amino-6-{[(carboxyamino)methyl]amino}-4-hydroxyhexanoic acid)

Structure for CFc000123409 (2-amino-6-{[(carboxyamino)methyl]amino}-4-hydroxyhexanoic acid)

3D Structure for CFc000123409 (2-amino-6-{[(carboxyamino)methyl]amino}-4-hydroxyhexanoic acid)