186004
  -OEChem-02210611182D

 23 22  0     1  0  0  0  0  0999 V2000
    3.4030    1.1550    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    0.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110   -1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  1  1  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
186004

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQM8QMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAACAIAACgFAgACAACgBADAACQAEAIAACCCAAAAABAAQAAAAEAAAAAAAQBAEAAAAEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2,3-diphosphonooxypropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2,3-diphosphonooxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2,3-diphosphonooxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2,3-diphosphonooxypropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2,3-diphosphonooxypropanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H8O10P2/c4-3(5)2(13-15(9,10)11)1-12-14(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1/f/h4,6-7,9-10H

> <PUBCHEM_CACTVS_XLOGP>
-3.194

> <PUBCHEM_OPENEYE_MF>
C3H8O10P2

> <PUBCHEM_OPENEYE_MW>
266.037

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)OP(=O)(O)O)OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H](C(=O)O)OP(=O)(O)O)OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
170.82

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
4387

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C01159

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.7.2.-
Is a reactant or product of enzyme EC 3.1.3.13
Is a reactant or product of enzyme EC 4.6.1.-
Is a reactant or product of enzyme EC 5.4.2.1
Is a reactant or product of enzyme EC 5.4.2.4

> <PUBCHEM_SUBSTANCE_SYNONYM>
2,3-Bisphospho-D-glycerate
2,3-Disphospho-D-glycerate
C01159
D-Greenwald ester
DPG

> <PUBCHEM_XREF_EXT_ID>
C01159

> <PUBCHEM_GENBANK_PROTEIN_ID>
2624630
2624631
2624632
2624633
3660055
3660056
3660057
3660058
3660059
3660060
3660061
3660062
4558238
4558239
4558240
4558241
4558242
4558243
4558244
4558245
5542362
5542363
13399528
13787029
13787076
14278698
20149796
27574273
30749850
52695673
52695674
55669657
55669658
55669659
55669660
58176977
58176978
61680100
67464262
67464263
67464294
67464295
67464296
67464297
67464298
67464299
67464300
67464301
67464302
67464303
67464304
67464305

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C01159

> <PUBCHEM_CID_ASSOCIATIONS>
186004  1

> <PUBCHEM_BONDANNOTATIONS>
6  2  5

$$$$