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 (74)
Vendors (39)
Annotations (35)
Representations (1)
Notes (14)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (1)

ZINC18279942

18279942

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since	Heavy atoms	Benign functionality
October 5^th, 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] , [79-83-4] , [867-81-2]

Other Names:

"Calcium pantothenate, 98%"

"Sodium D-pantothenate, 98%"

(+)-Pantothenate; (+)-Pantothenic acid; (D)-(+)-Pantothenate; (D)-(+)-Pantothenic acid; (R)-N-(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine, ion(1-); (R)-pantothenate; Chick antidermatitis factor; D-Pantothenate; D-Pantothenic acid; D(+)-N-(2,4-Dih

(+)-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

(D,+)-N(alpha-gamma-Dihydroxy-beta,beta-dimethylbutyryl)-beta-alanine; (R)-Pantothenate; BRN 1727064; Chick antidermatitis factor; D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine; D-Pantothenic acid; Kyselina pantothenova [Czech]; N-(2,4-Dihydroxy

(D,+)-N(alpha-gamma-Dihydroxy-beta,beta-dimethylbutyryl)-beta-alanine; BRN 1727064; Chick antidermatitis factor; D(+)-N-(2,4-Dihydroxy-3,3-dimethylbutyryl)-beta-alanine; D-Pantothenic acid; EINECS 201-229-0; HSDB 1020; Kyselina pantothenova [Czech]; LS-10

(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-(

(R)-pantothenate; (R)-pantothenic acid; 79-83-4; D-pantothenic acid; PANTOTHENATE; vitamin B5

(R)-Pantothenate; 79-83-4; C00864; Pantothenate; Pantothenic acid

(R)-Pantothenic acid

137-08-6; Calcium pantothenate (JP16/USP/INN); Calpan (TN); D01082

63409-48-3; Pantothenic acid calcium salt monohydrate; Prestwick_821

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

79-83-4; D07413; Pantothen Pharmaselect (TN); Pantothenic acid (BAN)

BAN); Calcium Pantothenate (INN

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

Calcium Pantothenate (INN

CalciuMDL-Pantothenate

CHEBI:14739; CHEBI:25846

D- -Pantothenicacidcalciumsalt

D-(+)-Pantothenic acid calcium salt

D-Calcium pantothenate, 98%

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-126025; Pseudourea, 2-benzyl-2-thio-, hydrogen pantothenate; Pseudourea, 2-thio-, S-benzyl-, pantothenate; S-Benzylisothiouronium pantothenate; USAF NO-1

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)-

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 sodium

Pantothenate sodium, 98%+

Pantothenic acid (FDA

Pantothenic Acid Calcium salt

PANTOTHENIC ACID(d) Na salt

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

Sodium 3-{[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino}propanoate

Sodium D-Pantothenate

Sodium pantothenate

USP); Pantothenic Acid (FDA

Vitamin B5-[13C6,15N2] (Calcium Pantothenate-[13C6,15N2])

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)	-1.18	-0.81	-48.19	3	6	-1	110	218.229	6	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
Molecular_Solubility	2.932	Bitter DB
Mp [°C]	190	Acros Organics
ALOGPS_SOLUBILITY	6.05e+01 g/l	DrugBank-nutriceuticals
Purity	95%	Fluorochem
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
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
S phrase	S24/25: Avoid contact with skin and eyes.	Acros Organics
PUBCHEM_PATENT_ID	US5679570	IBM Patent Data
Therapy	vitamin B5	SMDC Pharmakon

Activity (Go SEA)

Direct Reactome Annotations (via ChEBI)

Description	Species
Coenzyme A biosynthesis	Bos taurus Sus scrofa Rattus norvegicus Danio rerio Drosophila melanogaster Dictyostelium discoideum Plasmodium falciparum Canis familiaris Gallus gallus Taeniopygia guttata Mus musculus Caenorhabditis elegans Homo sapiens Xenopus tropicalis
Transport of vitamins, nucleosides, and related molecules	Bos taurus Danio rerio Mus musculus Taeniopygia guttata Rattus norvegicus Homo sapiens Xenopus tropicalis Sus scrofa Canis familiaris Gallus gallus
Vitamin B5 (pantothenate) metabolism	Rattus norvegicus Gallus gallus Homo sapiens Sus scrofa Canis familiaris Taeniopygia guttata Danio rerio Mus musculus Xenopus tropicalis Bos taurus

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

5356918

Synonyms (74)
Vendors (39)
Annotations (35)
Representations (1)
Notes (14)
Targets (0)
Clustered (0)
Reactome (0)
Rings (0)
Analogs (1)