8742
  -OEChem-02210611542D

 22 22  0     1  0  0  0  0  0999 V2000
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  1  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8742

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAACIAAAAAAAAAAAAAGgAAAAAIAACgFAwACAACgAACAADSIAKIAAAACAAAIAAAAQgAFAFIAAABABIFAFAAEQkAwCTsyoMAAADAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_NAME>
(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
-2.094

> <PUBCHEM_OPENEYE_MF>
C7H10O5

> <PUBCHEM_OPENEYE_MW>
174.151

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C=C1C(=O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
97.99

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3776

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00493

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.1.25
Is a reactant or product of enzyme EC 1.1.1.282
Is a reactant or product of enzyme EC 1.1.99.25
Is a reactant or product of enzyme EC 2.3.1.133
Is a reactant or product of enzyme EC 2.7.1.71

> <PUBCHEM_SUBSTANCE_SYNONYM>
138-59-0
3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid
C00493
Shikimate
Shikimic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
138-59-0

> <PUBCHEM_XREF_EXT_ID>
C00493

> <PUBCHEM_GENBANK_PROTEIN_ID>
4139965
4139966
4139970
4139971
14719632
14719633
21465788
21465789
21730653
21730654
28374087
28374088
28374127
28374128
28949040
28949041
28949042
28949043
29726767
29726768
34810334
34810335
34810655
40889974
40889975
40889999
40890000
56554162
60593954
60593955
67464173
73536326
73536327

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00493

> <PUBCHEM_CID_ASSOCIATIONS>
8742  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  6
4  5  6
6  12  5

$$$$