12039
  -OEChem-02210610402D

 26 26  0     1  0  0  0  0  0999 V2000
    4.2690   -0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4650    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  6  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
12039

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4cMAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAAGgAAAAAIAACgFAwACAACgAAGAADSIAKICAACCAAAIABAAQgIFAlIAAQhAAAAAFACsQsAwAAAAIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy-cyclohexa-1,5-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy-cyclohexa-1,5-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy-cyclohexa-1,5-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy-cyclohexa-1,5-diene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4R)-3-(1-carboxyethenoxy)-4-hydroxy-cyclohexa-1,5-diene-1-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1/f/h12,14H

> <PUBCHEM_CACTVS_XLOGP>
-0.181

> <PUBCHEM_OPENEYE_MF>
C10H10O6

> <PUBCHEM_OPENEYE_MW>
226.183

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
104.06

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3550

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00251

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 4.1.3.27
Is a reactant or product of enzyme EC 4.1.3.-
Is a reactant or product of enzyme EC 4.2.3.5
Is a reactant or product of enzyme EC 5.4.4.2
Is a reactant or product of enzyme EC 5.4.99.5
Is a reactant or product of enzyme EC 6.3.5.8

> <PUBCHEM_SUBSTANCE_SYNONYM>
55508-12-8
C00251
Chorismate
Chorismic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
55508-12-8

> <PUBCHEM_XREF_EXT_ID>
C00251

> <PUBCHEM_GENBANK_PROTEIN_ID>
576054
576055
576056
576057
576058
576059
576060
576061
576062
576063
576064
576065
576372
576373
576374
576375
576376
576377
576378
576379
576380
576381
576382
576383
576384
576385
576386
576387
576388
576389
576390
576391
576392
576393
576394
576395
1127167
1127168
1421208
1421209
1942739
1942740
2914553
2914554
2914555
2914556
2914559
2914560
2914561
2914562
2914565
2914566
5822246
5822247
8569247
8569248
8569249
11514694
11514696
14277772
14277773
14277774
14277775
14277776
14277777
14277778
14277779
14278478
14278479
28949108
28949109
28949110
33358185
34811057
37927756
37927757
37927758
37927759
40889468
40889469
40889470
40889471
40889605
40889606
40889607
40889608
40889609
47169186
49259368
49259369
49259370
49259371
49259372
49259373
49259374
49259375
60594228

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00251

> <PUBCHEM_CID_ASSOCIATIONS>
12039  1

> <PUBCHEM_BONDANNOTATIONS>
1  4  6
3  7  5

$$$$