5281168
  -OEChem-12090814582D

 17 16  0     0  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5281168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
64.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAAAAEgAAAAAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-hex-2-enal

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-hex-2-enal

> <PUBCHEM_IUPAC_NAME>
(E)-hex-2-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-hex-2-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-hex-2-enal

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

> <PUBCHEM_CACTVS_XLOGP>
1.9

> <PUBCHEM_EXACT_MASS>
98.073165

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
98.143

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC\C=C\C=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
98.073165

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
53786835

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
Comparative Toxicogenomics Database

> <PUBCHEM_EXT_DATASOURCE_REGID>
C051750

> <PUBCHEM_SUBSTANCE_COMMENT>
The Comparative Toxicogenomics Database (CTD) promotes understanding about the effects of environmental chemicals
on human health by curating chemical-gene/protein interactions and chemical- and gene-disease relationships from
the literature.  Click on these links to find specific, curated data for this chemical at CTD:
<a href="http://ctd.mdibl.org/detail.go?view=gene&type=chem&acc=C051750">Genes and Proteins</a>
<a href="http://ctd.mdibl.org/detail.go?view=ixn&type=chem&acc=C051750">Chemical-Gene Interactions</a>
<a href="http://ctd.mdibl.org/detail.go?view=pathway&type=chem&acc=C051750">Pathways</a>
Depositor-supplied synonyms are taken from MeSH (Medical Subject Headings).
Deposited Substance chemical structure was generated via Synonyms: "2-hexenal", "hex-2-en-1-al", "trans-2-hexenal"

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-hexenal
2-hexenal, E
2-hexenal, Z-isomer
505-57-7
C051750
hex-2-en-1-al
trans-2-hexenal

> <PUBCHEM_GENERIC_REGISTRY_NAME>
505-57-7

> <PUBCHEM_XREF_EXT_ID>
C051750

> <PUBCHEM_NCBI_TAXONOMY_ID>
9606
10116

> <PUBCHEM_NCBI_GENE_ID>
218
231
2938
2941
11670
14857
14860
24192
25375
281617
281805
300850
317748
414896
418171
427337
449600
462771
468186
474939
489526
493462
533917
695105
697944
703870
704229
705957
708725
709037
709232
709781
711690
741887
741926
777644
100056597
100141301
100172695

> <PUBCHEM_PUBMED_ID>
9799558
11306050
11306073
11524419

> <PUBCHEM_EXT_DATASOURCE_URL>
http://ctd.mdibl.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://ctd.mdibl.org/detail.go?type=chem&acc=C051750

> <PUBCHEM_CID_ASSOCIATIONS>
5281168  1

$$$$