Ketcher 07142111422D 1   1.00000     0.00000     0

 18 17  0     1  0            999 V2000
   12.1499   -8.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375   -8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0956   -8.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499   -9.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292   -8.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375   -7.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1123   -8.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085   -8.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9792   -9.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9958   -9.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9247   -8.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794   -9.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7330   -8.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5413   -8.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7330   -9.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6121   -8.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4203   -8.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2286   -8.7265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  0     0  0
  1  4  2  0     0  0
  2  5  1  0     0  0
  2  6  1  1     0  0
  3  7  1  0     0  0
  5  8  1  0     0  0
  5  9  1  0     0  0
  5 10  1  0     0  0
  7 11  1  0     0  0
  8 12  1  0     0  0
 11 13  1  0     0  0
 13 14  1  0     0  0
 13 15  2  0     0  0
 14 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
M  END
> <ID>
CHEBI:16753

> <NAME>
pantetheine

> <DEFINITION>
An amide obtained by formal condensation of the carboxy group of pantothenic acid and the amino group of cysteamine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7913; CHEBI:14734; CHEBI:25843

> <SYNONYM>
Pantetheine; Lactobacillus bulgaricus factor; D-Pantetheine; (R)-Pantetheine; (R)-pantetheine

> <IUPAC_NAME>
(2R)-2,4-dihydroxy-3,3-dimethyl-N-{3-oxo-3-[(2-sulfanylethyl)amino]propyl}butanamide

> <FORMULA>
C11H22N2O4S

> <MASS>
278.370

> <MONOISOTOPIC_MASS>
278.13003

> <CHARGE>
0

> <SMILES>
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCS

> <INCHI>
InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1

> <INCHIKEY>
ZNXZGRMVNNHPCA-VIFPVBQESA-N

> <CAS_REGISTRY_NUMBER>
496-65-1

> <REAXYS_REGISTRY_NUMBER>
1714196

> <CHEMIDPLUS>
496-65-1

> <KEGG_COMPOUND_ACCESSION>
C00831

> <METACYC_ACCESSION>
CPD-511

> <PDBECHEM_ACCESSION>
PNY

> <WIKIPEDIA_ACCESSION>
Pantetheine

> <PUBMED_CITATION>
18805469; 21440446; 21912874; 21930947

$$$$