Marvin  09160810402D          

 18 17  0  0  0  0            999 V2000
    0.0000   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <ID>
CHEBI:17600

> <NAME>
hexadecanal

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14395; CHEBI:5695; CHEBI:14729; CHEBI:19159; CHEBI:24539

> <SYNONYM>
Palmitaldehyde; n-hexadecanal; hexadecanal; Hexadecanal; 16-Hexadecanal; 1-hexadecanal

> <IUPAC_NAME>
hexadecanal

> <FORMULA>
C16H32O

> <MASS>
240.42468

> <MONOISOTOPIC_MASS>
240.24532

> <CHARGE>
0

> <SMILES>
[H]C(=O)CCCCCCCCCCCCCCC

> <INCHI>
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3

> <INCHIKEY>
NIOYUNMRJMEDGI-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1772756

> <CAS_REGISTRY_NUMBER>
629-80-1

> <GMELIN_REGISTRY_NUMBER>
722456

> <CHEMIDPLUS>
629-80-1

> <DRUGBANK_ACCESSION>
DB03381

> <KEGG_COMPOUND_ACCESSION>
C00517

> <KNAPSACK_ACCESSION>
C00007542

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA06000088

> <NIST_CHEMISTRY_WEBBOOK>
629-80-1

$$$$