177
  -OEChem-10210915402D

  7  6  0     0  0  0  0  0  0999 V2000
    3.7321    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
177

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
10.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAAAACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
acetaldehyde

> <PUBCHEM_IUPAC_NAME>
acetaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetaldehyde

> <PUBCHEM_NIST_INCHI>
InChI=1S/C2H4O/c1-2-3/h2H,1H3

> <PUBCHEM_NIST_INCHIKEY>
IKHGUXGNUITLKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
44.026215

> <PUBCHEM_MOLECULAR_FORMULA>
C2H4O

> <PUBCHEM_MOLECULAR_WEIGHT>
44.05256

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
44.026215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
3384

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00084

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 75-07-0
ChEBI: 15343
KNApSAcK: C00007392
PDB-CCD: ACE MCB
3DMET: B01155
Is a reactant or product of enzyme EC 1.1.1.1
Is a reactant or product of enzyme EC 1.1.1.2
Is a reactant or product of enzyme EC 1.1.1.71
Is a reactant or product of enzyme EC 1.1.99.8
Is a reactant or product of enzyme EC 1.2.1.3
Is a reactant or product of enzyme EC 1.2.1.5
Is a reactant or product of enzyme EC 1.2.1.10
Is a reactant or product of enzyme EC 1.2.99.3
Is a reactant or product of enzyme EC 1.2.99.6
Is a reactant or product of enzyme EC 1.7.3.1
Is a reactant or product of enzyme EC 1.14.15.-
Is a reactant or product of enzyme EC 2.1.1.-
Is a reactant or product of enzyme EC 2.2.1.4
Is a reactant or product of enzyme EC 2.2.1.8
Is a reactant or product of enzyme EC 3.11.1.1
Is a reactant or product of enzyme EC 4.1.1.1
Is a reactant or product of enzyme EC 4.1.1.-
Is a reactant or product of enzyme EC 4.1.2.4
Is a reactant or product of enzyme EC 4.1.2.5
Is a reactant or product of enzyme EC 4.1.2.30
Is a reactant or product of enzyme EC 4.1.2.33
Is a reactant or product of enzyme EC 4.1.2.36
Is a reactant or product of enzyme EC 4.1.2.42
Is a reactant or product of enzyme EC 4.1.3.39
Is a reactant or product of enzyme EC 4.2.1.112
Is a reactant or product of enzyme EC 4.2.3.2
Is a reactant or product of enzyme EC 4.3.1.7
Is a reactant or product of enzyme EC 4.3.3.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
75-07-0
Acetaldehyde
C00084
Ethanal

> <PUBCHEM_GENERIC_REGISTRY_NAME>
75-07-0

> <PUBCHEM_XREF_EXT_ID>
C00084

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00084

> <PUBCHEM_CID_ASSOCIATIONS>
177  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$