ChEBI


 21 20  0  0  1  0  0  0  0  0  1 V2000
   14.5705   -4.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3839   -4.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5705   -2.6823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3839   -5.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7147   -4.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2397   -2.6823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2397   -4.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2397   -6.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0955   -5.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2397   -7.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648   -5.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9090   -6.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6206   -6.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764   -6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898   -6.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6206   -8.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4340   -4.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0015   -6.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322   -8.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2898   -5.3520    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
 14 18  1  1  0  0  0
 16 15  1  0  0  0  0
 20 15  1  0  0  0  0
 21 15  1  0  0  0  0
 19 16  1  0  0  0  0
M  END
> <ID>
CHEBI:18416

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

> <STAR>
3

> <SECONDARY_ID>
CHEBI:7081; CHEBI:12439; CHEBI:21462; CHEBI:21463

> <SYNONYM>
N-((R)-Pantothenoyl)-L-cysteine; D-Pantothenoyl-L-cysteine

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

> <FORMULA>
C12H22N2O6S

> <MASS>
322.37896

> <MONOISOTOPIC_MASS>
322.11986

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1

> <INCHIKEY>
QSYCTARXWYLMOF-CBAPKCEASA-N

> <KEGG_COMPOUND_ACCESSION>
C04079

$$$$