Marvin  03270816502D          

 26 28  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  4  1  2  0  0  0  0
 16  4  1  0  0  0  0
  5  2  1  0  0  0  0
 11  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  6  0  0  0
 12  7  1  0  0  0  0
 11  8  1  0  0  0  0
 15  9  2  0  0  0  0
 17 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13 21  1  1  0  0  0
 14 13  1  0  0  0  0
 15 18  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <ID>
CHEBI:44074

> <NAME>
molybdopterin

> <DEFINITION>
A molybdopterin that is the O-phospho derivative of [(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methanol.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44067; CHEBI:6969

> <SYNONYM>
Pyranopterin; Molybdopterin; H2Dtpp-mP; H2Dtpp-mP; dtpp

> <IUPAC_NAME>
[(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate

> <FORMULA>
C10H14N5O6PS2

> <MASS>
395.35402

> <MONOISOTOPIC_MASS>
395.01231

> <CHARGE>
0

> <SMILES>
[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(O)=O)O2

> <INCHI>
InChI=1S/C10H14N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)/t2-,3+,9-/m1/s1

> <INCHIKEY>
HPEUEJRPDGMIMY-IFQPEPLCSA-N

> <KEGG_COMPOUND_ACCESSION>
C05924

> <METACYC_ACCESSION>
CPD-4

> <PDBECHEM_ACCESSION>
MTE

$$$$