Showing Compound Tetrahydrofolyl-[Glu](2) (FDB024105)

Record Information

Version

1.0

Creation date

2011-09-21 00:39:57 UTC

Update date

2015-07-21 06:58:00 UTC

Primary ID

FDB024105

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Tetrahydrofolyl-[Glu](2)

Description

Tetrahydrofolyl-[Glu](2), also known as tetrahydropteroyldiglutamate or (6S)-H4pteglu2, belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof) . Tetrahydrofolyl-[Glu](2) is a strong basic compound (based on its pKa). Tetrahydrofolyl-[Glu](2) exists in all living organisms, ranging from bacteria to humans.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(6S)-H4PteGlu2	Kegg
Tetrahydrofolyl-[Glu](2)	hmdb
Tetrahydrofolyl-[glu](n+1)	HMDB
Tetrahydropteroyl-[gamma-glu]N	HMDB
Tetrahydropteroyl-[gamma-glu]n+1	HMDB
Tetrahydropteroyldiglutamate	Kegg
Tetrahydropteroyldiglutamic acid	Generator
THF-L-Glutamate	HMDB
THF-L-glutamate	hmdb
THF-L-Glutamic acid	HMDB

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.33 g/L	ALOGPS
logP	-2	ALOGPS
logP	-4.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	2.41	ChemAxon
pKa (Strongest Basic)	4.66	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.67 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	149.67 m³·mol⁻¹	ChemAxon
Polarizability	57.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C24H30N8O9

IUPAC name

2-{4-[(4-{[(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido}pentanedioic acid

InChI Identifier

InChI=1S/C24H30N8O9/c25-24-31-19-18(21(37)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(36)30-15(23(40)41)5-7-16(33)29-14(22(38)39)6-8-17(34)35/h1-4,13-15,26,28H,5-10H2,(H,29,33)(H,30,36)(H,34,35)(H,38,39)(H,40,41)(H4,25,27,31,32,37)

InChI Key

ZAOGJXDWOQXFBW-UHFFFAOYSA-N

Isomeric SMILES

NC1=NC2=C(NC(CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1

Average Molecular Weight

574.5432

Monoisotopic Molecular Weight

574.213574598

Classification

Description

Belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids and derivatives

Alternative Parents

Substituents

Tetrahydrofolic acid or derivatives
Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamic acid or derivatives
Glutamine or derivatives
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid or derivatives
Aminobenzoic acid or derivatives
Aminobenzamide
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzamide
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
N-acyl-amine
Pyrimidine
Fatty acyl
Monocyclic benzene moiety
Fatty amide
Benzenoid
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Azacycle
Secondary amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Endogenous

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-0431390000-059fa6b746299ba6e305	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fdk-6293218000-7e3064684464aa734ccb	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), "Tetrahydrofolyl-[Glu](2),1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_1_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofolyl-[Glu](2), TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a7i-0410190000-7e18aec9e8f122cf92f1	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0921130000-025c9f73d4425eb4ee45	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1910000000-951a2810a73575ecd649	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05i0-0000090000-ab2a9f7e2194ab306ab6	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06vi-0212290000-f6a40031e0e2a9d446a5	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002g-6942010000-9cf36a2897355a7adb91	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0150190000-a135ccbc7d7c4f480879	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001j-1944400000-344cf6e23a4c6bde7d83	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-1912000000-c58894420073d0bb7673	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05fr-0100090000-b93be3036b3a76b6c4f8	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zi9-1823390000-091486d46712ad051a2f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ufu-2901110000-1d7f03af25399d3dd6d0	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

390680

ChEMBL ID

Not Available

KEGG Compound ID

C09332

Pubchem Compound ID

442163

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB06825

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Pathways

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Tetrahydrofolyl-[Glu](2) (FDB024105)

Structure for FDB024105 (Tetrahydrofolyl-[Glu](2))