Metabolite 5-Methyltetrahydrofolate

Name

5-Methyltetrahydrofolate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 459.4558
Monoisotopic: 459.186631567

Chemical Formula

C₂₀H₂₅N₇O₆

InChI Key

ZNOVTXRBGFNYRX-ZGTCLIOFSA-N

InChI

InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12?,13-/m1/s1

IUPAC Name

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

SMILES

CN1C(CNC2=CC=C(C=C2)C(=O)N[C@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)NC(N)=N2

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03di-2645900000-0472550b7df0d95d4718
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0109400000-ebf1914382218e24288a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000900000-e075a7210649584f87e7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-06ri-1407900000-f37671530c6fd6911a3e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0309100000-36dabde215e61b58fb06
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ukl-3639600000-ac1376c06e259a4a9d92
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0916100000-66d79b5a5ef1574e391d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	237.1440067	predicted	DarkChem Lite v0.1.0
[M-H]-	235.6380067	predicted	DarkChem Lite v0.1.0
[M-H]-	194.6541	predicted	DeepCCS 1.0 (2019)
[M+H]+	238.5487067	predicted	DarkChem Lite v0.1.0
[M+H]+	200.3926108	predicted	DarkChem Standard v0.1.0
[M+H]+	197.04967	predicted	DeepCCS 1.0 (2019)
[M+Na]+	237.8835067	predicted	DarkChem Lite v0.1.0
[M+Na]+	236.3156067	predicted	DarkChem Lite v0.1.0
[M+Na]+	202.9622	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0001396
KEGG Compound: C00440
ChemSpider: 388371
ChEBI: 182992
Wikipedia: Levomefolic_acid

Predicted Properties

Property	Value	Source
Water Solubility	0.346 mg/mL	ALOGPS
logP	-1.3	ALOGPS
logP	-1.5	Chemaxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.48	Chemaxon
pKa (Strongest Basic)	2.82	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	7	Chemaxon
Polar Surface Area	198.48 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	126.88 m³·mol^-1	Chemaxon
Polarizability	46.12 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 5-Methyltetrahydrofolate

Structure for 5-Methyltetrahydrofolate

Collision Cross Sections (CCS)