Mrv1652303062020402D          

 26 27  0  0  0  0            999 V2000
 9998.9175 9999.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.632610000.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3473 9999.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.063610000.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9227 9998.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.632610001.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.485310002.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.200410002.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.770210002.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.770210001.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4853 9998.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0572 9999.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.486710001.4351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.772210001.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.772210000.1975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.4867 9999.7851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.201210000.1975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.201210001.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2080 9999.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.493610000.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7790 9999.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7790 9998.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4935 9998.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.2080 9998.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.922510000.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.6370 9999.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  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
 17  1  1  1  0  0  0
 13  7  1  0  0  0  0
 13 10  1  6  0  0  0
 15 12  1  6  0  0  0
 16 11  1  6  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 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  4 21  1  0  0  0  0
 24  5  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000247

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1

> <INCHI_KEY>
RAGZUCNPTLULOL-KJJWLSQTSA-N

> <FORMULA>
C17H20O9

> <MOLECULAR_WEIGHT>
368.3353

> <EXACT_MASS>
368.110732238

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44169108310982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.12263570199999951

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.86745359381943

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3306011433051217

> <JCHEM_PKA_STRONGEST_BASIC>
-3.231823980915407

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
87.71700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000247

> <GENERIC_NAME>
5-Feruloylquinic acid

$$$$