Marvin  03221015312D          

 23 23  0  0  0  0            999 V2000
   -2.2982    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    1.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7044   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4188   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1333   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <ID>
CHEBI:59111

> <NAME>
3-pentadecylcatechol

> <DEFINITION>
Catechol substituted at position 3 with a pentadecyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:103066

> <SYNONYM>
Tetrahydrourushiol; PDC; Hydroureshiol; Dihydrorhengol; 3-Pentadecylcatechol; 3-Pentadecyl-benzene-1,2-diol; 3-Pentadecacatechol; 3-PDC; 3-n-Pentadecylpyrocatechol; 3-n-Pentadecylcatechol

> <IUPAC_NAME>
3-pentadecylbenzene-1,2-diol

> <FORMULA>
C21H36O2

> <MASS>
320.50930

> <MONOISOTOPIC_MASS>
320.27153

> <CHARGE>
0

> <SMILES>
CCCCCCCCCCCCCCCc1cccc(O)c1O

> <INCHI>
InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(22)21(19)23/h15,17-18,22-23H,2-14,16H2,1H3

> <INCHIKEY>
DQTMTQZSOJMZSF-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1885390

> <CAS_REGISTRY_NUMBER>
492-89-7

> <REAXYS_REGISTRY_NUMBER>
1885390

> <CHEMIDPLUS>
492-89-7

> <PUBMED_CITATION>
124541; 18918804; 21015760; 3742608; 6827123; 10651166

$$$$