ChEBI
  Marvin  02241016072D          

 25 24  0  0  1  0            999 V2000
   15.8877   -7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1692   -7.7316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9143   -6.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1692   -8.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6062   -7.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6714   -7.7472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4772   -7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4506   -8.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7587   -8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4506   -9.7807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216   -8.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0401   -8.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6031   -8.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8846   -8.5566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1660   -8.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4475   -8.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6031   -9.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8846   -7.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7330   -8.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185   -8.5832    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185   -7.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3041   -8.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -9.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785   -9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7535   -9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  2  4  1  1  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 17 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 14 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <ID>
CHEBI:15769

> <NAME>
N-[(R)-4-phosphopantothenoyl]-L-cysteine

> <DEFINITION>
The N-[(R)-4-phosphopantothenoyl] derivative of L-cysteine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10987; CHEBI:12438; CHEBI:328; CHEBI:21461

> <SYNONYM>
N-[(R)-4'-Phosphopantothenoyl]-L-cysteine; N-((R)-4'-phosphopantothenoyl)-L-cysteine; (R)-4'-Phosphopantothenoyl-L-cysteine

> <IUPAC_NAME>
N-{N-[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]-beta-alanyl}-L-cysteine

> <FORMULA>
C12H23N2O9PS

> <MASS>
402.35800

> <MONOISOTOPIC_MASS>
402.08619

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H23N2O9PS/c1-12(2,6-23-24(20,21)22)9(16)10(17)13-4-3-8(15)14-7(5-25)11(18)19/h7,9,16,25H,3-6H2,1-2H3,(H,13,17)(H,14,15)(H,18,19)(H2,20,21,22)/t7-,9-/m0/s1

> <INCHIKEY>
XQYALQVLCNHCFT-CBAPKCEASA-N

> <KEGG_COMPOUND_ACCESSION>
C04352

> <KNAPSACK_ACCESSION>
C00019633

$$$$