1051
  -OEChem-02210611492D

 26 26  0     0  0  0  0  0  0999 V2000
    2.5369   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -0.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    1.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9231   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1051

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQI4csAAAAAAAAAAAAAAAAAAAAAAACwAAAAAAAABAAAAHgAAgCAIAADhDAwAhi4GnhATCJJ3HEOogIKExCBgNSA9IdgAJgrYTJOV0nZmSHGE2dgR4ANQ/gcAAIAOAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methoxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methoxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
(4-formyl-5-hydroxy-6-methyl-pyridin-3-yl)methoxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5-hydroxy-4-methanoyl-6-methyl-pyridin-3-yl)methoxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methoxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/f/h12-13H

> <PUBCHEM_CACTVS_XLOGP>
-0.595

> <PUBCHEM_OPENEYE_MF>
C8H10NO6P

> <PUBCHEM_OPENEYE_MW>
247.142

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
116.95

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_SUBSTANCE_ID>
148716

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000054477

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Methyl-3-hydroxy-4-formyl-5-hydroxymethylpyridine-5-calcium phosphate
3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde
4-Pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-
52064-48-9
52441-27-7
54-47-7
Apolon B(sub 6)
Apolon B6
Biosechs
Codecarboxylase
EINECS 200-208-3
HI-Pyridoxin
Hairoxal
Hexermin P
Hiadelon
Himitan
NSC 82388
PLP
PYRIDOXAL-5-PHOSPHATE
Pal-P
Phosphopyridoxal
Phosphopyridoxal coenzyme
Phosphoridoxal coenzyme
Pidopidon
Piodel
Pydoxal
Pyridoxal 5'-(dihydrogen phosphate)
Pyridoxal 5-phosphate
Pyridoxal P
Pyridoxal monophosphate
Pyridoxal phosphate
Pyridoxal phosphate [JAN]
Pyridoxal-5'-phosphate
Pyridoxaldehyde phosphate
Pyridoxyl phosphate
Pyromijin
Sechvitan
Vitahexin P
Vitazechs

> <PUBCHEM_GENERIC_REGISTRY_NAME>
52064-48-9
52441-27-7
54-47-7

> <PUBCHEM_XREF_EXT_ID>
000054477

> <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=000054477

> <PUBCHEM_CID_ASSOCIATIONS>
1051  1

> <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  9  8
5  8  8
5  9  8
6  7  8
7  8  8

$$$$