Mrv0541 04171412332D          

 13 12  0  0  0  0            999 V2000
    1.0135   -4.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0135   -5.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -4.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2990   -6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -4.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155   -5.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -4.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7279   -6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424   -5.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713   -4.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1570   -3.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <ID>
CHEBI:46202

> <NAME>
undecanal

> <DEFINITION>
A saturated fatty aldehyde formally arising from reduction of the carboxylic acid group of undecanoic acid. It is a component of essential oils from citrus plants like Citrus reticulata.

> <STAR>
3

> <SYNONYM>
Undecylic aldehyde; Undecylaldehyde; undecyl aldehyde; Undecanaldehyde; undecanal; n-Undecanal

> <IUPAC_NAME>
undecanal

> <FORMULA>
C11H22O

> <MASS>
170.29180

> <MONOISOTOPIC_MASS>
170.16707

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCC=O

> <INCHI>
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3

> <INCHIKEY>
KMPQYAYAQWNLME-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
112-44-7

> <REAXYS_REGISTRY_NUMBER>
1753213

> <CHEMIDPLUS>
112-44-7

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA06000064

> <PDBECHEM_ACCESSION>
UNA

> <WIKIPEDIA_ACCESSION>
Undecanal

> <PUBMED_CITATION>
22797778; 23857364

$$$$