UCSF

ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
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)	Caenorhabditis elegans Drosophila melanogaster Sus scrofa Plasmodium falciparum Xenopus tropicalis Oryza sativa Dictyostelium discoideum Saccharomyces cerevisiae Schizosaccharomyces pombe Bos taurus Homo sapiens Mus musculus Taeniopygia guttata Rattus norvegicus Canis familiaris Danio rerio Arabidopsis thaliana Gallus gallus
Cysteine formation from homocysteine	Danio rerio Saccharomyces cerevisiae Arabidopsis thaliana Oryza sativa Homo sapiens Mus musculus Xenopus tropicalis Dictyostelium discoideum Schizosaccharomyces pombe Canis familiaris Caenorhabditis elegans Taeniopygia guttata Rattus norvegicus Gallus gallus Sus scrofa Drosophila melanogaster Bos taurus
Cysteine synthesis from O-acetylserine	Mycobacterium tuberculosis
Cysteine synthesis from O-phosphoserine	Mycobacterium tuberculosis
Degradation of cysteine and homocysteine	Homo sapiens Taeniopygia guttata Dictyostelium discoideum Bos taurus Gallus gallus Saccharomyces cerevisiae Xenopus tropicalis Arabidopsis thaliana Oryza sativa Caenorhabditis elegans Canis familiaris Rattus norvegicus Sus scrofa Schizosaccharomyces pombe Drosophila melanogaster Mus musculus Danio rerio
Degradation of GABA	Bos taurus Rattus norvegicus Danio rerio Xenopus tropicalis Mus musculus Saccharomyces cerevisiae Gallus gallus Sus scrofa Dictyostelium discoideum Arabidopsis thaliana Caenorhabditis elegans Schizosaccharomyces pombe Homo sapiens Taeniopygia guttata Oryza sativa Drosophila melanogaster Canis familiaris
GABA synthesis	Mus musculus Caenorhabditis elegans Taeniopygia guttata Rattus norvegicus Danio rerio Canis familiaris Sus scrofa Bos taurus Gallus gallus Homo sapiens Xenopus tropicalis Drosophila melanogaster
Gluconeogenesis	Rattus norvegicus Dictyostelium discoideum Danio rerio Arabidopsis thaliana Gallus gallus Schizosaccharomyces pombe Homo sapiens Sus scrofa Xenopus tropicalis Plasmodium falciparum Gallus gallus Canis familiaris Taeniopygia guttata Drosophila melanogaster Oryza sativa Bos taurus Mus musculus Caenorhabditis elegans Saccharomyces cerevisiae
Heme synthesis	Gallus gallus
Histidine catabolism	Danio rerio Dictyostelium discoideum Canis familiaris Xenopus tropicalis Caenorhabditis elegans Homo sapiens Bos taurus Oryza sativa Mus musculus Arabidopsis thaliana Taeniopygia guttata Drosophila melanogaster Gallus gallus Rattus norvegicus Sus scrofa
Methionine salvage pathway	Canis familiaris Arabidopsis thaliana Gallus gallus Plasmodium falciparum Bos taurus Sus scrofa Dictyostelium discoideum Xenopus tropicalis Caenorhabditis elegans Saccharomyces cerevisiae Schizosaccharomyces pombe Mus musculus Rattus norvegicus Taeniopygia guttata Oryza sativa Drosophila melanogaster Homo sapiens Danio rerio
Mitochondrial iron-sulfur cluster biogenesis	Danio rerio Dictyostelium discoideum Gallus gallus Saccharomyces cerevisiae Drosophila melanogaster Homo sapiens Taeniopygia guttata Sus scrofa Canis familiaris Caenorhabditis elegans Schizosaccharomyces pombe Rattus norvegicus Oryza sativa Arabidopsis thaliana Bos taurus Mus musculus
Molybdenum cofactor biosynthesis	Sus scrofa Dictyostelium discoideum Canis familiaris Arabidopsis thaliana Caenorhabditis elegans Rattus norvegicus Plasmodium falciparum Gallus gallus Xenopus tropicalis Saccharomyces cerevisiae Homo sapiens Bos taurus Oryza sativa Taeniopygia guttata Drosophila melanogaster Schizosaccharomyces pombe Danio rerio Mus musculus
Regulation of ornithine decarboxylase (ODC)	Canis familiaris Bos taurus Taeniopygia guttata Mus musculus Gallus gallus Sus scrofa Drosophila melanogaster Rattus norvegicus Danio rerio Xenopus tropicalis Homo sapiens
Serine biosynthesis	Mus musculus Rattus norvegicus Taeniopygia guttata Canis familiaris Gallus gallus Sus scrofa Schizosaccharomyces pombe Saccharomyces cerevisiae Caenorhabditis elegans Bos taurus Danio rerio Drosophila melanogaster Oryza sativa Dictyostelium discoideum Homo sapiens Xenopus tropicalis Arabidopsis thaliana
Sulfur amino acid metabolism	Mycobacterium tuberculosis
Vitamins B6 activation to pyridoxal phosphate	Drosophila melanogaster Xenopus tropicalis Arabidopsis thaliana Taeniopygia guttata Mus musculus Dictyostelium discoideum Caenorhabditis elegans Danio rerio Schizosaccharomyces pombe Rattus norvegicus Homo sapiens Sus scrofa Gallus gallus Bos taurus Oryza sativa Saccharomyces cerevisiae Canis familiaris

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)