Marvin  10190715462D          

 22 22  0  0  0  0            999 V2000
   -3.5625    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2770   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914   -0.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9914    1.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    0.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    1.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.6625    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0111    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  2  0  0  0  0
  4  5  2  0  0  0  0
  5  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <ID>
CHEBI:3374

> <NAME>
capsaicin

> <STAR>
3

> <SYNONYM>
Zostrix; trans-8-Methyl-N-vanillyl-6-nonenamide; Isodecenoic acid vanillylamide; capsaicin; Capsaicin; (E)-8-Methyl-N-vanillyl-6-nonenamide

> <IUPAC_NAME>
(6E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide

> <FORMULA>
C18H27NO3

> <MASS>
305.41190

> <MONOISOTOPIC_MASS>
305.19909

> <CHARGE>
0

> <SMILES>
COc1cc(CNC(=O)CCCC\C=C\C(C)C)ccc1O

> <INCHI>
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+

> <INCHIKEY>
YKPUWZUDDOIDPM-SOFGYWHQSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2816484

> <CAS_REGISTRY_NUMBER>
404-86-4

> <CHEMIDPLUS>
404-86-4

> <KEGG_COMPOUND_ACCESSION>
C06866

> <KEGG_DRUG_ACCESSION>
D00250

> <WIKIPEDIA_ACCESSION>
Capsaicin

$$$$