5280498
  -OEChem-02040816012D

 15 14  0     0  0  0  0  0  0999 V2000
    7.7331   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5280498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
147

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAAACAAAAgCIACDSCAAAAAAgAAAICAEAAEgABAAAAQAAUAAAQAAIEYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-pent-2-enedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-pent-2-enedioic acid

> <PUBCHEM_IUPAC_NAME>
(E)-pent-2-enedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-pent-2-enedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-pent-2-enedioic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H6O4/c6-4(7)2-1-3-5(8)9/h1-2H,3H2,(H,6,7)(H,8,9)/b2-1+/f/h6,8H

> <PUBCHEM_CACTVS_XLOGP>
-0.3

> <PUBCHEM_EXACT_MASS>
130.026609

> <PUBCHEM_MOLECULAR_FORMULA>
C5H6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
130.09874

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

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

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
130.026609

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
5281

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02214

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.8.3.12

> <PUBCHEM_SUBSTANCE_SYNONYM>
(E)-Glutaconate
628-48-8
C02214
Glutaconic acid
trans-Glutaconate
trans-Glutaconic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
628-48-8

> <PUBCHEM_XREF_EXT_ID>
C02214

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02214

> <PUBCHEM_CID_ASSOCIATIONS>
5280498  1

$$$$