ChEBI
  Marvin  04041111452D          

 22 21  0  0  0  0            999 V2000
   18.3973  -10.7270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6829  -10.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9684  -10.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2539  -10.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5394  -11.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5394  -10.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8250  -10.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1105  -10.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3960  -10.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6816  -11.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6816  -10.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9671   -9.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9671  -10.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6693  -11.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2526  -10.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8360  -11.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381  -10.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8237  -10.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092   -9.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947  -10.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1092  -10.3145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.8957  -11.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 10  2  0  0  0  0
 11 13  1  0  0  0  0
 13 12  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:4222

> <NAME>
D-pantetheine 4'-phosphate

> <DEFINITION>
Pantetheine 4'-phosphate with D (R) configuration at the 2' position.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:45012

> <SYNONYM>
Psh-4'-P; Phosphopantetheine; Phosphopantetheine; Pantetheine-4'-phosphate; O(4)-phosphono-D-pantethein; D-Pantetheine 4'-phosphate; D-Pantetheine 4'-phosphate; 4'-Phosphopantetheine; 4'-PHOSPHOPANTETHEINE; (2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamide

> <IUPAC_NAME>
N(3)-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-N-(2-sulfanylethyl)-beta-alaninamide

> <FORMULA>
C11H23N2O7PS

> <MASS>
358.34800

> <MONOISOTOPIC_MASS>
358.09636

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1

> <INCHIKEY>
JDMUPRLRUUMCTL-VIFPVBQESA-N

> <CAS_REGISTRY_NUMBER>
2226-71-3

> <REAXYS_REGISTRY_NUMBER>
1716796

> <CHEMIDPLUS>
2226-71-3

> <KEGG_COMPOUND_ACCESSION>
C01134

> <KNAPSACK_ACCESSION>
C00007448

> <PDBECHEM_ACCESSION>
PNS

$$$$