Standard Compound Records

Database Entry: cq_03342

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Pantothenol;(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;Dexpanthenol;2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(+)-Panthenol;Bepanthen;Bepanthene;Bepantol;D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide;Cozym;;D(+)-Panthenol;D(+)-Pantothenyl alcohol;D-P-A Injection;D-Panthenol;d-Pantothenol;d-Pantothenyl alcohol;Ilopan;Motilyn;Panadon;Panthenol;Panthoderm;Pantol;Pantothenyl alcohol;N-Pantoyl-propanolamine;Provitamin B;Synapan;Thenalton;Zentinic
Synonyms:Pantothenol;(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;Dexpanthenol;2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;(+)-Panthenol;Bepanthen;Bepanthene;Bepantol;D-(+)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutyramide;Cozym;D(+)-Panthenol;D(+)-Pantothenyl alcohol;D-P-A Injection;D-Panthenol;d-Pantothenol;d-Pantothenyl alcohol;Ilopan;Motilyn;Panadon;Panthenol;Panthoderm;Pantol;Pantothenyl alcohol;N-Pantoyl-propanolamine;Provitamin B;Synapan;Thenalton;Zentinic;81-13-0;C05944;Cozyme;(2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butanamide
Molecular Weight:205.25146
Formula:C9H19NO4
CAS:81-13-0
Isomeric SMILES:CC(C)(CO)[C@H](C(=O)NCCCO)O
Canonical SMILES:CC(C)(CO)C(C(=O)NCCCO)O
InChI:InChI=1/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1
Experimental Water Solubility:1000 mg/mL [MERCK INDEX (1996)]
Predicted Water Solubility:124 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.00 [Predicted by ALOGPS]; -1.2 [Predicted by PubChem via XLOGP]; -1.92 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05944
PubChem SID:8228
PubChem CID:131204
ChemIDplus:
CHEBI:
HMDB:|HMDB04231|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00473 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3322225,33,23,197777.4N_AN_AN_A
2C4251632,24,2088172.0N_AN_AN_A
3C4332332,29,26,279939.3N_AN_AN_A
4O231432,31313N_AN_AN_AN_A
5N241525,30,41010N_AN_AN_AN_A
6O2011251414N_AN_AN_AN_A
7C2291933,22,13,146668.4N_AN_AN_A
8C1261733,5,6,71116.4N_AN_AN_A
9C1271733,8,9,102116.4N_AN_AN_A
10C2302024,31,15,164436.6N_AN_AN_A
11O221329,21212N_AN_AN_AN_A
12C2312130,28,17,183332.0N_AN_AN_A
13C2281831,21,11,125559.9N_AN_AN_A
14O211228,11111N_AN_AN_AN_A
15H191032N_AN_A4.14N_AN_AN_A
16H13729N_AN_A3.325N_AN_AN_A
17H14729N_AN_A3.575N_AN_AN_A
18H5526N_AN_A1.11N_AN_AN_A
19H6526N_AN_A1.11N_AN_AN_A
20H7526N_AN_A1.11N_AN_AN_A
21H8527N_AN_A1.11N_AN_AN_A
22H9527N_AN_A1.11N_AN_AN_A
23H10527N_AN_A1.11N_AN_AN_A
24H15830N_AN_A3.2N_AN_AN_A
25H16830N_AN_A3.2N_AN_AN_A
26H17931N_AN_A1.74N_AN_AN_A
27H18931N_AN_A1.74N_AN_AN_A
28H11628N_AN_A3.53N_AN_AN_A
29H12628N_AN_A3.53N_AN_AN_A
30H3323N_AN_A4.14N_AN_AN_A
31H4424N_AN_A8.01N_AN_AN_A
32H2222N_AN_A4.78N_AN_AN_A
33H1121N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:205.131408104
C13N14 Mass data:214.161601644
C12N15 Mass data:206.128442997
C13N15 Mass data:215.158636537

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 4 E5
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: drug