| 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 |
