Marvin  07010912242D          

 25 25  0  0  0  0            999 V2000
    0.5861  -12.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5861  -12.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007  -13.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152  -12.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152  -12.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007  -11.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017  -10.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306  -13.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269  -13.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419  -12.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570  -13.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8719  -12.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869  -13.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3019  -12.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128  -13.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7277  -12.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4427  -13.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578  -12.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8727  -13.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5877  -12.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5835  -12.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645  -11.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1494  -12.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4345  -11.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194  -12.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  1  0  0  0  0
  1  2  2  0  0  0  0
 15 16  1  0  0  0  0
  2  8  1  0  0  0  0
 16 17  1  0  0  0  0
  2  3  1  0  0  0  0
 17 18  1  0  0  0  0
  4  9  1  0  0  0  0
 18 19  1  0  0  0  0
  3  4  2  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  2  0  0  0  0
  4  5  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 22 23  1  0  0  0  0
  5  6  2  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <ID>
CHEBI:2022

> <NAME>
5-(heptadec-12-enyl)resorcinol

> <DEFINITION>
A resorcinol compound having a cis-heptadec-12-enyl substituent at the 5-position.

> <STAR>
3

> <SYNONYM>
5-(Heptadec-12-enyl)resorcinol

> <IUPAC_NAME>
5-[(12Z)-heptadec-12-en-1-yl]benzene-1,3-diol

> <FORMULA>
C23H38O2

> <MASS>
346.54660

> <MONOISOTOPIC_MASS>
346.28718

> <CHARGE>
0

> <SMILES>
CCCC\C=C/CCCCCCCCCCCc1cc(O)cc(O)c1

> <INCHI>
InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5-

> <INCHIKEY>
KDUIMXINOLVPCT-WAYWQWQTSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
6517045

> <CAS_REGISTRY_NUMBER>
103462-06-2

> <KEGG_COMPOUND_ACCESSION>
C10802

> <KNAPSACK_ACCESSION>
C00002655

$$$$