311
  -OEChem-02210610422D

 21 20  0     0  0  0  0  0  0999 V2000
    3.4030   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -0.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516    0.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    1.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790    2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -1.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACARAwACAAAgAACAACQAAAIAAACCAAAAABAAQAAAAEAAAAAABYFAEAAAAEAIAAmywAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
citric acid

> <PUBCHEM_IUPAC_CAS_NAME>
citric acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxypropane-1,2,3-tricarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
citric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/f/h7,9,11H

> <PUBCHEM_CACTVS_XLOGP>
-1.358

> <PUBCHEM_OPENEYE_MF>
C6H8O7

> <PUBCHEM_OPENEYE_MW>
192.124

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)C(CC(=O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
132.13

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
3458

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00158

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.3.3.1
Is a reactant or product of enzyme EC 2.3.3.3
Is a reactant or product of enzyme EC 2.3.3.8
Is a reactant or product of enzyme EC 2.8.3.10
Is a reactant or product of enzyme EC 3.4.13.20
Is a reactant or product of enzyme EC 4.1.3.6
Is a reactant or product of enzyme EC 4.2.1.3
Is a reactant or product of enzyme EC 4.2.1.4
Is a reactant or product of enzyme EC 6.2.1.18
Is a reactant or product of enzyme EC 6.3.2.27

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Hydroxy-1,2,3-propanetricarboxylic acid
2-Hydroxytricarballylic acid
77-92-9
C00158
Citrate
Citric acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
77-92-9

> <PUBCHEM_XREF_EXT_ID>
C00158

> <PUBCHEM_GENBANK_PROTEIN_ID>
231108
231188
442617
443148
443149
443544
443558
999984
999985
1942843
5821963
5821964
6729859
6729860
6729979
21730658
21730659
56554134
56554142
66361334
71041778
71041779
71041782

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00158

> <PUBCHEM_CID_ASSOCIATIONS>
311  1

$$$$