Marvin  02270622232D          

 22 22  0  0  0  0            999 V2000
    3.0769    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    0.5842    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    1.6480    0.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    1.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -0.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -1.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -2.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    0.5842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -1.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789    1.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5059    0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
 20  3  1  0  0  0  0
 21  3  1  0  0  0  0
 22  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  5  2  0  0  0  0
  7  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 19 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
M  CHG  1   3   1
M  END
> <ID>
CHEBI:16353

> <NAME>
sinapine

> <DEFINITION>
An acylcholine in which the acyl group specified is sinapoyl.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9156; CHEBI:15088; CHEBI:26682; CHEBI:26687

> <SYNONYM>
Sinapoylcholine; Sinapoylcholine; Sinapine; O-sinapoylcholine; O-sinapoylcholine; 2-(4-hydroxy-3,5-dimethoxycinnamoyloxy)-N,N,N-trimethylethanaminium

> <IUPAC_NAME>
2-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]-N,N,N-trimethylethanaminium

> <FORMULA>
C16H24NO5

> <MASS>
310.36550

> <MONOISOTOPIC_MASS>
310.16490

> <CHARGE>
1

> <SMILES>
COc1cc(cc(OC)c1O)\C=C\C(=O)OCC[N+](C)(C)C

> <INCHI>
InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1

> <INCHIKEY>
HUJXHFRXWWGYQH-UHFFFAOYSA-O

> <BEILSTEIN_REGISTRY_NUMBER>
4933491

> <CAS_REGISTRY_NUMBER>
18696-26-9

> <REAXYS_REGISTRY_NUMBER>
4933491

> <CHEMIDPLUS>
18696-26-9

> <KEGG_COMPOUND_ACCESSION>
C00933

> <KNAPSACK_ACCESSION>
C00002777

> <PUBMED_CITATION>
16827311; 18589789; 23030806

$$$$