ChemFOnt: Showing chemical card for 2-[({2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid (CFc000115090)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:36:31 UTC

Chemfont ID

CFc000115090

Molecule Identification

Common Name

Definition

2-[({2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxybenzoic acid. It is generated by Glycine N-acyltransferase (Q6IB77) enzyme via a glycination-of-aryl-acid reaction. This glycination-of-aryl-acid occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[({2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetate	Generator

Chemical Formula

C₃₆H₂₇NO₂₃

Average Molecular Weight

841.596

Monoisotopic Molecular Weight

841.097386133

IUPAC Name

2-[({2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid

Traditional Name

[({2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1^{2,6}.0^{5,10}.0^{11,28}.0^{16,21}]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid

CAS Registry Number

None

SMILES

OCC1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C3C(=C(O)C(O)=C2O)C2=C4C(=O)OC(C(C5=C(O)C(O)=C(O)C=C5C(O)=NCC(O)=O)C4=C(O)C(O)=C2O)C(OC3=O)C1O

InChI Identifier

InChI=1S/C36H27NO23/c38-4-9-22(45)32-31-17(11-5(33(54)37-3-10(41)42)1-7(39)20(43)23(11)46)16-19(35(56)59-31)15(27(50)30(53)28(16)51)14-18(36(57)60-32)13(25(48)29(52)26(14)49)12-6(34(55)58-9)2-8(40)21(44)24(12)47/h1-2,9,17,22,31-32,38-40,43-53H,3-4H2,(H,37,54)(H,41,42)

InChI Key

QJSRAZJYMIPRBH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Tetracarboxylic acid or derivatives
Gallic acid or derivatives
Alpha-amino acid or derivatives
2-benzopyran
Isochromane
Benzopyran
Benzenetriol
Pyrogallol derivative
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Lactone
Secondary alcohol
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
Alcohol
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0134681)

Plant

Plant (HMDB: HMDB0134681)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	6.2 g/L	ALOGPS
logP	1.97	ALOGPS
logP	0.46	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.74	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	432.01 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	191.96 m³·mol⁻¹	ChemAxon
Polarizability	74.89 Å³	ChemAxon
Number of Rings	7	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

HMDB0134681

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

131838388

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

MOL for CFc000115090 (2-[({2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

3D MOL for CFc000115090 (2-[({2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

3D SDF for CFc000115090 (2-[({2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

3D-SDF for CFc000115090 (2-[({2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

PDB for CFc000115090 (2-[({2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

3D PDB for CFc000115090 (2-[({2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

SMILES for CFc000115090 (2-[({2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)

INCHI for CFc000115090 (2-[({2-[7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-4,22,27-trioxo-3,23,26-trioxahexacyclo[13.10.3.1²,⁶.0⁵,¹⁰.0¹¹,²⁸.0¹⁶,²¹]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaen-29-yl]-3,4,5-trihydroxyphenyl}(hydroxy)methylidene)amino]acetic acid)