Marvin  10180709082D          

 15 14  0  0  1  0            999 V2000
    1.4289   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1650    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2475    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  1  1  0  0  0  0
  2  7  2  0  0  0  0
  3  2  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <ID>
CHEBI:7916

> <NAME>
pantothenic acid

> <DEFINITION>
A member of the class of pantothenic acids that is an amide formed from pantoic acid and β-alanine.

> <STAR>
3

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

> <IUPAC_NAME>
3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanoic acid

> <FORMULA>
C9H17NO5

> <MASS>
219.23502

> <MONOISOTOPIC_MASS>
219.11067

> <CHARGE>
0

> <SMILES>
CC(C)(CO)C(O)C(=O)NCCC(O)=O

> <INCHI>
InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)

> <INCHIKEY>
GHOKWGTUZJEAQD-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1727062

> <CAS_REGISTRY_NUMBER>
599-54-2

> <REAXYS_REGISTRY_NUMBER>
1727062

> <CHEMIDPLUS>
599-54-2

> <DRUGBANK_ACCESSION>
DB01783

> <KEGG_COMPOUND_ACCESSION>
C00864

> <KEGG_DRUG_ACCESSION>
D07413

> <WIKIPEDIA_ACCESSION>
Pantothenic_acid

> <PUBMED_CITATION>
24727172

$$$$