898
  -OEChem-02210611072D

 35 35  0     1  0  0  0  0  0999 V2000
    5.1350    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 C   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
    4.2690    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618    2.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618   -0.7450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   -2.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
898

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQI8cuAAAAAAAAAAAAAAAAAAAAAAACQAAAAAAAAAAAAAHgAAACAIEADxPAgACAIHgBAHwAIQAUAIAACAEAAAAAAIgAAAEBMAAACAAAIHAEAHAJcAFg9w8AEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid

> <PUBCHEM_IUPAC_NAME>
(5-acetamido-3,4,6-trihydroxy-oxan-2-yl)methoxyphosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5-acetamido-3,4,6-trihydroxy-oxan-2-yl)methoxyphosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-acetamido-3,4,6-trihydroxy-tetrahydropyran-2-yl)methoxyphosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/f/h9,14-15H

> <PUBCHEM_CACTVS_XLOGP>
-3.57

> <PUBCHEM_OPENEYE_MF>
C8H16NO9P

> <PUBCHEM_OPENEYE_MW>
301.188

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1C(C(C(OC1O)COP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
165.78

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
2965

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
BioCyc

> <PUBCHEM_EXT_DATASOURCE_REGID>
N-ACETYL-D-GLUCOSAMINE-6-P

> <PUBCHEM_SUBSTANCE_COMMENT>
TYPES - Carbohydrate-Derivatives
Is a reactant or product of enzyme EC 3.5.1.25
Is a reactant or product of enzyme EC 5.-.-.-
Is a reactant or product of enzyme EC 2.3.1.4
Is a reactant or product of enzyme EC 2.7.1.59
Is a reactant or product of enzyme EC 5.4.2.3
Invalid GenBank ID: 116100
Invalid GenBank ID: 131485
Invalid GenBank ID: 131494
Invalid GenBank ID: 131501
Invalid GenBank ID: 548622
Invalid GenBank ID: 585754
Invalid GenBank ID: 1176200
Invalid GenBank ID: 2507270
Invalid GenBank ID: 2507272

> <PUBCHEM_SUBSTANCE_SYNONYM>
102029-88-9
GlcNAc-6-P
N-ACETYL-D-GLUCOSAMINE-6-P
N-acetyl-D-glucosamine-6-phosphate
N-acetyl-glucosamine-6-P
N-acetyl-glucosamine-6-phosphate
N-acetylglucosamine-6-P

> <PUBCHEM_GENERIC_REGISTRY_NAME>
102029-88-9

> <PUBCHEM_XREF_EXT_ID>
N-ACETYL-D-GLUCOSAMINE-6-P

> <PUBCHEM_PUBMED_ID>
4861885
8349539
9864311

> <PUBCHEM_GENBANK_PROTEIN_ID>
127800
131473
131486
131490
131498
131500
131514
131527
131534
401605
417550
418458
418517
418518
442881
442945
442946
442947
442948
462122
494453
576125
576126
576127
576128
576129
576130
576146
732028
732070
732072
1172733
1172734
1172735
1311140
1708300
1709913
1827648
1827887
1942893
1942894
2392298
2392488
2392678
2392679
2392680
2507269
2507273
2507274
2507275
2507276
2780854
2780857
2780861
2780862
2780991
2780992
2851580
2851672
2851673
2914299
2914300
2914331
3212688
3212689
3212690
3659927
3659928
3659929
3659930
3915812
3915813
5107742
5107743
11513745
11513746
13638402
13878760
16128122
16128653
16128655
16128706
16129064
16129579
16129690
16129691
16129692
16129771
16129772
16130030
16130031
16130032
16130105
16130107
16130341
16130342
16130343
16130611
16130834
16130835
16131030
16131031
16131032
16131113
16131470
16131590
16131740
16131787
16131788
16132016
16132017
16132062
16132123
16132125
20141740
27065141
27065142
49176154
49176440
49176471
49176486
54041623

> <PUBCHEM_EXT_DATASOURCE_URL>
http://biocyc.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://biocyc.org/META/NEW-IMAGE?type=COMPOUND&object=N%2DACETYL%2DD%2DGLUCOSAMINE%2D6%2DP

> <PUBCHEM_CID_ASSOCIATIONS>
898  1

> <PUBCHEM_BONDANNOTATIONS>
10  11  3
5  4  3
6  19  3
7  18  3
8  12  3

$$$$