811
  -OEChem-02210611272D

 15 14  0     0  0  0  0  0  0999 V2000
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
811

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACAAAwACAAAgAACAADSAAKIAAAACAAAIAAAAQAABABIAAABABAEAEAAEAAAQAAAQ4AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylenebutanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylenebutanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-methylidenebutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylidenebutanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylenesuccinic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/f/h6,8H

> <PUBCHEM_CACTVS_XLOGP>
-0.12

> <PUBCHEM_OPENEYE_MF>
C5H6O4

> <PUBCHEM_OPENEYE_MW>
130.099

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3773

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00490

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.8.3.7
Is a reactant or product of enzyme EC 4.1.1.6
Is a reactant or product of enzyme EC 6.2.1.4
Is a reactant or product of enzyme EC 6.2.1.5

> <PUBCHEM_SUBSTANCE_SYNONYM>
97-65-4
C00490
Itaconate
Itaconic acid
Methylenesuccinic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
97-65-4

> <PUBCHEM_XREF_EXT_ID>
C00490

> <PUBCHEM_GENBANK_PROTEIN_ID>
1065085
1065086
1065087
1065088
5822495
5822496
5822497
5822498
6980727
6980728
6980729
6980730
6980731
6980732
6980733
6980734
9955019
9955020
9955021
9955022
18655523
18655524
18655525
18655526
18655527
18655528
18655529
18655530
33357757

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00490

> <PUBCHEM_CID_ASSOCIATIONS>
811  1

$$$$