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Folic acid (Vitamin M)
SpectraBase Compound ID B4qF0pefgHe
InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-N
Mol Weight 441.4 g/mol
Molecular Formula C19H19N7O6
Exact Mass 441.139681 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID HMIMzLPraSX
Name Folate
Acquisition Mode SIMULTANEOUS
CAS Registry Number 33609-88-0 59-30-3 6484-89-5 36653-55-1
ChEBI ID 27470
Comments 100 mM Folate - Sigma F7876; 100 % D2O 50 mM sodium phosphate 500 uM sodium azide 500 uM DSS - pH 7.4, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium - Qiu Cui, Ian Lewis, Mark E. Anderson, John L. Markley.
Formula C19 H19 N7 O6
IUPAC Name (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid; (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]glutaric acid; (2S)-2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxo-methyl]amino]pentanedioic acid; (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid
InChI InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
InChIKey OVBPIULPVIDEAO-LBPRGKRZSA-N
KEGG Compound ID C00504
KEGG Pathways PATH: map00670 One carbon pool by folate PATH: map00790 Folate biosynthesis
PubChem Compound ID 6037
SMILES C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N
Source File Reference bmse000299