Mrv1652306252022062D          

 15 15  0  0  0  0            999 V2000
10000.732310000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.447010000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.161810000.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.876610000.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.161810001.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.878910000.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3081 9998.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.163310000.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8789 9999.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.021210000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.306710000.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.592210000.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5922 9999.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3066 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0212 9999.5878    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
  6  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1 10  1  0  0  0  0
 12  6  1  0  0  0  0
 14  7  1  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014170

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C(O)=CC(\C=C\C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,11,14H,1H3,(H,12,13)/b3-2+

> <INCHI_KEY>
YFXWTVLDSKSYLW-NSCUHMNNSA-N

> <FORMULA>
C10H10O5

> <MOLECULAR_WEIGHT>
210.1834

> <EXACT_MASS>
210.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.3073824718925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.3712843509999997

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.475772885152583

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4917257215851008

> <JCHEM_PKA_STRONGEST_BASIC>
-4.905509329842341

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
53.48490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyferulate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014170

> <GENERIC_NAME>
5-Hydroxyferulic acid

$$$$