Marvin  10180709532D          

 19 18  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  1  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
   -2.8579   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2475    0.0000 O   0  5  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  5  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
   -2.8579   -0.1650    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8579    0.6600    0.0000 O   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  6  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 18 11  2  0  0  0  0
 18 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  2  12  -1  15  -1
M  END
> <ID>
CHEBI:20891

> <NAME>
(R)-4'-phosphopantothenate(2-)

> <STAR>
3

> <IUPAC_NAME>
3-[(2R)-2-hydroxy-4-[(hydroxyphosphinato)oxy]-3,3-dimethylbutanamido]propanoate

> <FORMULA>
C9H16NO8P

> <MASS>
297.19904

> <MONOISOTOPIC_MASS>
297.06245

> <CHARGE>
-2

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

> <INCHI>
InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)/p-2/t7-/m0/s1

> <INCHIKEY>
XHFVGHPGDLDEQO-ZETCQYMHSA-L

> <BEILSTEIN_REGISTRY_NUMBER>
9284851

$$$$