155892
  CDK     1202211637

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.6500   -4.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    3.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    4.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    5.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -4.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -4.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0 
  2  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 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 14 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 18 20  2  0  0  0  0 
 19 20  1  0  0  0  0 
M  END
> <ID>
CHEBI:186150

> <NAME>
3-tridecylphenol

> <STAR>
2

> <IUPAC_NAME>
3-tridecylphenol

> <FORMULA>
C19H32O

> <MASS>
276.464

> <MONOISOTOPIC_MASS>
276.24532

> <CHARGE>
0

> <SMILES>
OC=1C=C(CCCCCCCCCCCCC)C=CC1

> <INCHI>
InChI=1S/C19H32O/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-15-13-16-19(20)17-18/h13,15-17,20H,2-12,14H2,1H3

> <INCHIKEY>
IFGRPNIAGKTMCH-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
72424-02-3

> <CHEMIDPLUS>
72424-02-3

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK15010003

$$$$