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>
151900

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000138590

> <PUBCHEM_SUBSTANCE_SYNONYM>
(3R,4S,5R)-3,4,5-Trihydroxycyclohex-1-enecarboxylic acid
1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))-
1-Cyclohexene-1-carboxylic acid, 3,4,5-trihydroxy-, (3R-(3alpha,4alpha,5beta))- (9CI)
138-59-0
3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid
3alpha,4alpha,5beta-Trihydroxy-1-cyclohexene-1-carboxylic acid
Bracken fern toxic component
CCRIS 7681
EINECS 205-334-2
HSDB 3537
NSC 59257
SHIKIMIC ACID
Shikimate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
138-59-0

> <PUBCHEM_XREF_EXT_ID>
000138590

> <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=000138590

> <PUBCHEM_CID_ASSOCIATIONS>
8742  1

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

$$$$