754
  -OEChem-02210611182D

 19 18  0     1  0  0  0  0  0999 V2000
    3.4030   -0.4720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0280    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    0.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQI4QMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAACAIAACgFAgAAAACgBADAAAAAEAAAACAAAAAAAAAAAAAEAEAAAAAAAABAEAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxypropoxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroxypropoxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
2,3-dihydroxypropoxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroxypropoxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glyceryloxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/f/h6-7H

> <PUBCHEM_CACTVS_XLOGP>
-2.065

> <PUBCHEM_OPENEYE_MF>
C3H9O6P

> <PUBCHEM_OPENEYE_MW>
172.074

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(COP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
107.22

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
148805

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000057034

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2,3-Propanetriol, 1-(dihydrogen phosphate)
1-Glycerophosphate
1-Glycerophosphoric acid
126-95-4
1509-81-5
1555-56-2
17603-42-8
2,3-Hydroxy-1-propyl dihydrogen phosphate
28917-82-0
3-Glycerophosphate
57-03-4
626-73-3
927-20-8
EINECS 200-307-1
GLYCEROL-3-PHOSPHATE
Glycerol alpha-phosphate
Glycerol, 1-(dihydrogen phosphate) (8CI)
Glycerophosphoric acid
NSC 9231
alpha-Glycerophosphoric acid
alpha-Phosphoglycerol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
126-95-4
1509-81-5
1555-56-2
17603-42-8
28917-82-0
57-03-4
626-73-3
927-20-8

> <PUBCHEM_XREF_EXT_ID>
000057034

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000057034

> <PUBCHEM_CID_ASSOCIATIONS>
754  1

> <PUBCHEM_BONDANNOTATIONS>
7  8  3

$$$$