UCSF

ZINC19203125

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2008 15 Yes

Popular Name: Pantothenic acid Pantothenic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 137-08-6 , 331748-07-3 , 63409-48-3 , 6381-63-1 , 79-83-4 , 867-81-2 , [137-08-6] , [63409-48-3] , [6381-63-1]

Other Names:

(+)-Pantothenate; (+)-Pantothenic acid; (D)-(+)-Pantothenate; (D)-(+)-Pantothenic acid; (R)-pantothenate; Chick antidermatitis factor; D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanine; D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine; D-Pantoth

(+)-Pantothenate;(+)-Pantothenic acid;(D)-(+)-Pantothenate;(D)-(+)-Pantothenic acid;(R)-pantothenate;Chick antidermatitis factor;D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-b-alanine;D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine;D-Pantothenate;D-

(+)-Pantothenic acid

(R)-3-(2,4-Dihydroxy-3,3-dimethylbutanamido)propanoic acid

(R)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine zinc salt (2:1); (T-4-(R),(R))-Bis(N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alaninato)zinc; LS-16060; Pantothenate de zinc [French]; Pantothenic acid, zinc salt; Zinc pantothenate; Zinc, bis(N-(

ium

363

6381-63-1; Calcium pantothenate, racemic (USP); D03300

calci-

Calcium (R)-3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate

Calcium 3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoate

calcium 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate

Calcium D-pantothenate

Calcium D-pantothenate hydrate

Calcium dextro-antothenate

CalciuM DL-Pantothenate

Calcium gamma-aminobutyratopantothenate; Calcium, (4-aminobutanoato-N,O)(N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alaninato)-, (T-4(R))-; LS-48627

Calcium Pantothenate

CalciuMDL-Pantothenate

CHEBI:14739; CHEBI:25846

D-CalciumPantothenate

D-pantothenic acid

D-Pantothenic acid calcium salt hydrate

D-Pantothenic acid calcium salt hydrate, 98%

D-PantothenicAcid

DL-Calcium Pantothenate

DL-PANTOTHENIC ACID CALCIUM SALT

LS-190686

LS-5346

LS-89195; Manganese gamma-aminobutyratopantothenate; Manganese, (4-aminobutanoato-N,O)(N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alaninato)-

LS-96277; Nickel gamma-aminobutyratopantothenate; Nickel, (4-aminobutanoato-N,O)(N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alaninato)-

MFCD00002766

MFCD00002767

MFCD00020513

MFCD00063189

MFCD01104323

N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alaninate

N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-beta-alanine; Pantothenic acid

N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-β-alanine

Pantothenate

Pantothenic Acid Calcium salt

Racemic (USP)

Sodium d-pantothenate

Vitamin B5

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.18 -0.92 -48.11 3 6 -1 110 218.229 6 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 2.932 Bitter DB
ALOGPS_SOLUBILITY 6.05e+01 g/l DrugBank-nutriceuticals
Purity 97% APIChem
Purity 99% Min APIChem
UniProt Database Links ALDH2_YEAST; ALDH3_YEAST; COAA_ACTP2; COAA_ACTP7; COAA_ACTPJ; COAA_ACTSZ; COAA_AGRRK; COAA_AGRT5; COAA_AGRVS; COAA_ARTAT; COAA_AZOC5; COAA_BACA2; COAA_BACHD; COAA_BACSK; COAA_BACSU; COAA_BARBK; COAA_BRADU; COAA_BRASB; COAA_BRASO; COAA_BREBN; COAA_BRUA1; C ChEBI
Melting_Point ca 138? dec. Alfa-Aesar
Melting_Point ca 138° dec. Alfa-Aesar
UniProt Database Links COAA_ACTP2; COAA_ACTP7; COAA_ACTPJ; COAA_ACTSZ; COAA_AGRRK; COAA_AGRT5; COAA_AGRVS; COAA_ARTAT; COAA_AZOC5; COAA_BACA2; COAA_BACHD; COAA_BACSK; COAA_BACSU; COAA_BARBK; COAA_BRADU; COAA_BRASB; COAA_BRASO; COAA_BREBN; COAA_BRUA1; COAA_BRUA2; COAA_BRUAB; COA ChEBI
PUBCHEM_PATENT_ID EP0000947A1; EP0004913A1; EP0008058A1; EP0009633A1; EP0010745A1; EP0011178A1; EP0015308A1; EP0019899A1; EP0024866A2; EP0025495A1; EP0025713A1; EP0027258A1; EP0034784A1; EP0035119A2; EP0050562A1; EP0056992A1; EP0060553A1; EP0063728A2; EP0066284A2; EP008059 IBM Patent Data
Patent Database Links EP0962459; EP1500386; EP1598346; EP1671550; EP1719518; EP1790238; EP1808177; EP1854486; EP1859835; EP1932514; EP1938810; EP1941894; US2003049284; US2005043398; US2007141014; US2007178435; US2007191484; US2007196349; US2007196447; US2007202131; US200720219 ChEBI
Patent Database Links EP1609462; EP1757284; EP1842539; EP1900283; US2004072307; US2005171117; US2007231265; US2008166777; US2008214666; WO2005021495; WO2005023257; WO2006074269; WO2006095183; WO2007115776; WO2007130589 ChEBI
Reactome Database Links REACT_11072; REACT_11129; REACT_11197; REACT_22320 ChEBI
PUBCHEM_PATENT_ID US5679570 IBM Patent Data

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description Species
Coenzyme A biosynthesis
Transport of vitamins, nucleosides, and related molecules
Vitamin B5 (pantothenate) metabolism

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