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ZINC 12

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Quick Search ZINC ID or SMILES

Synonyms (52)
Vendors (29)
Annotations (30)
Representations (3)
Notes (10)
Targets (1)
Clustered (1)
Reactome (2)
Rings (0)
Analogs (0)

ZINC01532514

1532514

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
October 6^th, 2004	16	No

Popular Name: Pyridoxal phosphate Pyridoxal phosphate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 41468-25-1 , 54-47-7 , 853645-22-4 , [41468-25-1] , [54-47-7]

Other Names:

"Codecarboxylase, 98%"

(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxyphosphonic acid

(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate hydrate

(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methyldihydrogenphosphate

2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine-5-calcium phosphate; 3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde; 4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-; Apolon B(sub 6); Apolon B6; Biosechs; Co

3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde monohydrate; 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate monohydrate; 4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-, monohydrate; LS-13438

3-Hydroxy-2-methyl-5-([phosphonooxy]methyl)-4-pyridinecarboxaldehyde

3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]-4-pyridinecarboxaldehyde; 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate; codecarboxylase; pyridoxal 5-monophosphoric acid ester; pyridoxal 5'-(dihydrogen phosphate)

3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate dianion; 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate(2-); pyridoxal 5'-phosphate; pyridoxal 5'-phosphate dianion

41468-25-1; D00006; Hipyridoxin (TN); Pyridoxal phosphate hydrate (JAN); Pyridoxal phosphate monohydrate

54-47-7; C00018; PLP; Pyridoxal 5'-phosphate; Pyridoxal 5-phosphate; Pyridoxal phosphate

54-47-7; PLP; PYRIDOXAL_PHOSPHATE; pyridoxal 5'-phosphate; pyridoxal 5-phosphate; pyridoxal phosphate; pyridoxal-5P; pyridoxal-P; vitamin B6

Aderoxal (TN); D03281; Pyridoxal calcium phosphate (JAN)

Apolon B6; Biosechs; Codecarboxylase; Coenzyme B6; Hairoxal; Hexermin-P; Hi-Pyridoxin; Hiadelon; Himitan; PAL-P; Phosphopyridoxal; Phosphopyridoxal coenzyme; Pidopidon; Piodel; PLP; Pydoxal; Pyridoxal 5'-phosphate; Pyridoxal 5'-phosphic acid; Pyridoxal 5-

Apolon B6; Biosechs; Codecarboxylase; Coenzyme B6; Hairoxal; Hexermin-P; Hi-Pyridoxin; Hiadelon; Himitan; PAL-P; Phosphopyridoxal; Phosphopyridoxal coenzyme; Pidopidon; Piodel; PLP; Pydoxal; Pyridoxal 5-phosphate; Pyridoxal 5'-phosphate; Pyridoxal 5'-phos

Apolon B6; Biosechs; Codecarboxylase; Coenzyme B6; Hairoxal; Hexermin-P; Hi-Pyridoxin; Hiadelon; Himitan; PAL-P; PLP; Phosphopyridoxal; Phosphopyridoxal coenzyme; Pidopidon; Piodel; Pydoxal; Pyridoxal 5'-phosphate; Pyridoxal 5-phosphate; Pyridoxal P; Pyri

Apolon B6;Biosechs;Codecarboxylase;Coenzyme B6;Hairoxal;Hexermin-P;Hi-Pyridoxin;Hiadelon;Himitan;PAL-P;Phosphopyridoxal;Phosphopyridoxal coenzyme;Pidopidon;Piodel;PLP;Pydoxal;Pyridoxal 5'-phosphate;Pyridoxal 5-phosphate;Pyridoxal P;Pyridoxal phosphate;Pyr

Apolon B6;Biosechs;Codecarboxylase;Coenzyme B6;Hairoxal;Hexermin-P;Hi-Pyridoxin;Hiadelon;Himitan;PAL-P;PLP;Phosphopyridoxal;Phosphopyridoxal coenzyme;Pidopidon;Piodel;Pydoxal;Pyridoxal 5'-phosphate;Pyridoxal 5-phosphate;Pyridoxal P;Pyridoxal phosphate;Pyr

CHEBI:358848; CHEBI:45145; CHEBI:14977; CHEBI:8668; CHEBI:26424; CHEBI:234571

Codecarboxylase

Pyridoxal 5'-phosphate

Pyridoxal 5'-phosphate hydrate

pyridoxal 5'-phosphate(2-)

Pyridoxal 5-phosphate

Pyridoxal 5-phosphate monohydrate

Pyridoxal 5-phosphate monohydrate, 99%

Pyridoxal Phosphate (JAN); Pyridoxal Calcium Phosphate (JAN)

Pyridoxal-5-phosphate monohydrate

Pyridoxal-5-phosphate monohydrate, 98%

SMILES:

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.76	0.89	-129.43	1	7	-2	123	245.127	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.76	1.89	-195.99	0	7	-3	125	244.119	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.76	-0.27	-42.2	2	7	-1	120	246.135	4	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Mp [°C]	140 - 143	Acros Organics
Melting_Point	140-143?	Alfa-Aesar
Melting_Point	140-143°	Alfa-Aesar
UniProt Database Links	1A110_ARATH; 1A111_ARATH; 1A112_ARATH; 1A11_ARATH; 1A11_CUCMA; 1A11_CUCPE; 1A11_ORYSI; 1A11_ORYSJ; 1A11_PRUMU; 1A12_ARATH; 1A12_CUCMA; 1A12_CUCPE; 1A12_SOLLC; 1A13_SOLLC; 1A14_ARATH; 1A14_SOLLC; 1A15_ARATH; 1A16_ARATH; 1A17_ARATH; 1A18_ARATH; 1A19_ARATH	ChEBI
UniProt Database Links	1A111_ARATH; 1A11_CUCMA; 1A11_CUCPE; 1A11_ORYSI; 1A11_ORYSJ; 1A11_PRUMU; 1A12_ARATH; 1A12_CUCMA; 1A12_CUCPE; 1A12_SOLLC; 1A13_SOLLC; 1A14_ARATH; 1A14_SOLLC; 1A15_ARATH; 1A16_ARATH; 1A17_ARATH; 1A18_ARATH; 1A19_ARATH; 1A1C_DIACA; 1A1C_MALDO; 1A1C_SOYBN; 1A	ChEBI
ALOGPS_SOLUBILITY	5.70e+00 g/l	DrugBank-nutriceuticals
Purity	98%	Fluorochem
Patent Database Links	EP1762250; EP1790331; GB2084155; US2007243249; WO2005110401; WO2007109230	ChEBI
Reactome Database Links	REACT_115661; REACT_115816; REACT_115820; REACT_115918; REACT_116033; REACT_116056; REACT_116098; REACT_116121; REACT_13453; REACT_13578; REACT_13759; REACT_150163; REACT_1558; REACT_2078; REACT_23866; REACT_23937; REACT_23980; REACT_24937; REACT_25122; R	ChEBI
S phrase	S24/25: Avoid contact with skin and eyes.	Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX1-1-E	P2X Purinoceptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.48	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
P2RX1_RAT	P47824	P2X Purinoceptor 1, Rat	3000	0.48	Functional ≤ 10μM

Direct Reactome Annotations (via ChEBI)

Description	Species
Amino acid metabolism	Gallus gallus
Amino acid synthesis and interconversion (transamination)	Gallus gallus Caenorhabditis elegans Drosophila melanogaster Oryza sativa Dictyostelium discoideum Sus scrofa Plasmodium falciparum Xenopus tropicalis Bos taurus Saccharomyces cerevisiae Schizosaccharomyces pombe Homo sapiens Mus musculus Taeniopygia guttata Rattus norvegicus Canis familiaris Danio rerio Arabidopsis thaliana
Cysteine formation from homocysteine	Drosophila melanogaster Bos taurus Rattus norvegicus Gallus gallus Sus scrofa Danio rerio Saccharomyces cerevisiae Arabidopsis thaliana Oryza sativa Homo sapiens Mus musculus Xenopus tropicalis Schizosaccharomyces pombe Dictyostelium discoideum Canis familiaris Caenorhabditis elegans Taeniopygia guttata
Cysteine synthesis from O-acetylserine	Mycobacterium tuberculosis
Cysteine synthesis from O-phosphoserine	Mycobacterium tuberculosis
Degradation of cysteine and homocysteine	Mus musculus Danio rerio Bos taurus Homo sapiens Taeniopygia guttata Dictyostelium discoideum Saccharomyces cerevisiae Xenopus tropicalis Gallus gallus Caenorhabditis elegans Arabidopsis thaliana Oryza sativa Canis familiaris Rattus norvegicus Sus scrofa Schizosaccharomyces pombe Drosophila melanogaster
Degradation of GABA	Canis familiaris Rattus norvegicus Bos taurus Xenopus tropicalis Mus musculus Danio rerio Saccharomyces cerevisiae Gallus gallus Sus scrofa Dictyostelium discoideum Arabidopsis thaliana Caenorhabditis elegans Schizosaccharomyces pombe Homo sapiens Taeniopygia guttata Oryza sativa Drosophila melanogaster
GABA synthesis	Xenopus tropicalis Drosophila melanogaster Gallus gallus Homo sapiens Mus musculus Caenorhabditis elegans Taeniopygia guttata Rattus norvegicus Danio rerio Canis familiaris Sus scrofa Bos taurus
Gluconeogenesis	Saccharomyces cerevisiae Caenorhabditis elegans Rattus norvegicus Dictyostelium discoideum Danio rerio Gallus gallus Arabidopsis thaliana Schizosaccharomyces pombe Sus scrofa Xenopus tropicalis Plasmodium falciparum Homo sapiens Canis familiaris Taeniopygia guttata Gallus gallus Mus musculus Drosophila melanogaster Oryza sativa Bos taurus
Heme synthesis	Gallus gallus
Histidine catabolism	Sus scrofa Rattus norvegicus Dictyostelium discoideum Danio rerio Xenopus tropicalis Canis familiaris Caenorhabditis elegans Homo sapiens Bos taurus Oryza sativa Drosophila melanogaster Gallus gallus Mus musculus Arabidopsis thaliana Taeniopygia guttata
Methionine salvage pathway	Homo sapiens Danio rerio Gallus gallus Canis familiaris Arabidopsis thaliana Bos taurus Plasmodium falciparum Dictyostelium discoideum Sus scrofa Xenopus tropicalis Caenorhabditis elegans Schizosaccharomyces pombe Saccharomyces cerevisiae Rattus norvegicus Taeniopygia guttata Oryza sativa Mus musculus Drosophila melanogaster
Mitochondrial iron-sulfur cluster biogenesis	Mus musculus Danio rerio Dictyostelium discoideum Gallus gallus Saccharomyces cerevisiae Drosophila melanogaster Homo sapiens Taeniopygia guttata Sus scrofa Caenorhabditis elegans Schizosaccharomyces pombe Canis familiaris Rattus norvegicus Oryza sativa Arabidopsis thaliana Bos taurus
Molybdenum cofactor biosynthesis	Dictyostelium discoideum Canis familiaris Sus scrofa Caenorhabditis elegans Rattus norvegicus Plasmodium falciparum Arabidopsis thaliana Gallus gallus Xenopus tropicalis Homo sapiens Bos taurus Oryza sativa Taeniopygia guttata Saccharomyces cerevisiae Danio rerio Mus musculus Drosophila melanogaster Schizosaccharomyces pombe
Regulation of ornithine decarboxylase (ODC)	Homo sapiens Danio rerio Xenopus tropicalis Canis familiaris Bos taurus Taeniopygia guttata Mus musculus Sus scrofa Gallus gallus Drosophila melanogaster Rattus norvegicus
Serine biosynthesis	Arabidopsis thaliana Xenopus tropicalis Rattus norvegicus Mus musculus Gallus gallus Sus scrofa Schizosaccharomyces pombe Taeniopygia guttata Canis familiaris Bos taurus Saccharomyces cerevisiae Caenorhabditis elegans Drosophila melanogaster Danio rerio Oryza sativa Dictyostelium discoideum Homo sapiens
Sulfur amino acid metabolism	Mycobacterium tuberculosis
Vitamins B6 activation to pyridoxal phosphate	Canis familiaris Saccharomyces cerevisiae Drosophila melanogaster Xenopus tropicalis Arabidopsis thaliana Taeniopygia guttata Mus musculus Dictyostelium discoideum Caenorhabditis elegans Danio rerio Rattus norvegicus Schizosaccharomyces pombe Gallus gallus Homo sapiens Sus scrofa Bos taurus Oryza sativa

Reactome Annotations from Targets (via Uniprot)

Description	Species
Elevation of cytosolic Ca2+ levels	Rattus norvegicus (P2RX1_RAT)
Platelet homeostasis	Rattus norvegicus (P2RX1_RAT)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.

Synonyms (52)
Vendors (29)
Annotations (30)
Representations (3)
Notes (10)
Targets (1)
Clustered (1)
Reactome (2)
Rings (0)
Analogs (0)