Ketcher 10121713322D 1   1.00000     0.00000     0

 19 18  0     0  0            999 V2000
    4.1795   -7.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -8.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -7.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -9.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -7.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -8.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -7.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116   -7.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0455   -9.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9115   -8.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -7.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435   -7.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7774   -9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6434   -8.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095   -7.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5092   -9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3751   -8.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3739   -7.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415   -9.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14 13  1  0     0  0
 15 12  1  0     0  0
 16 14  1  0     0  0
 17 16  1  0     0  0
 17 18  2  0     0  0
 17 19  1  0     0  0
M  END
> <ID>
CHEBI:138631

> <NAME>
heptadecanal

> <DEFINITION>
A long-chain fatty aldehyde that is heptadecane carrying an oxo substituent at position 1. It is found in citrus.

> <STAR>
3

> <SYNONYM>
n-heptadecanal; margaraldehyde; hexadecyl aldehyde; heptadecanal; heptadecan-1-al; 1-heptadecanal

> <IUPAC_NAME>
heptadecanal

> <FORMULA>
C17H34O

> <MASS>
254.452

> <MONOISOTOPIC_MASS>
254.26097

> <CHARGE>
0

> <SMILES>
C(CCCCCCCCCCC(=O)[H])CCCCC

> <INCHI>
InChI=1S/C17H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h17H,2-16H2,1H3

> <INCHIKEY>
PIYDVAYKYBWPPY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
629-90-3

> <REAXYS_REGISTRY_NUMBER>
1707800

> <CHEMIDPLUS>
629-90-3

> <KNAPSACK_ACCESSION>
C00042579

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA06000097

> <METACYC_ACCESSION>
CPD-14719

> <NIST_CHEMISTRY_WEBBOOK>
629-90-3

> <PUBMED_CITATION>
18634791; 19916514; 24254711; 25619114

$$$$