Mrv1652304282020512D          

 22 22  0  0  0  0            999 V2000
 9999.268010000.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.982410000.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.696110000.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.411810000.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.696110001.7820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.125410000.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.408010000.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8390 9998.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.841110000.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.691510000.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4080 9999.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1204 9998.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.554810000.9570    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
10004.268410000.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.554810001.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.268410001.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.552810000.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.838410000.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.123810000.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1238 9999.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8383 9999.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5529 9999.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 17  1  0  0  0  0
 19  7  1  0  0  0  0
 21  8  1  0  0  0  0
 20 11  1  0  0  0  0
M  CHG  1  13   1
M  END
> <DATABASE_ID>
FDB004152

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
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

> <INCHI_KEY>
HUJXHFRXWWGYQH-UHFFFAOYSA-O

> <FORMULA>
C16H24NO5

> <MOLECULAR_WEIGHT>
310.3655

> <EXACT_MASS>
310.165447883

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.32545227228419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-2.247286297805079

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.288740484436033

> <JCHEM_PKA_STRONGEST_BASIC>
-4.602090062685847

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
96.669

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sinapine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004152

> <GENERIC_NAME>
Sinapin

$$$$