Mrv0541 02241207532D
23 24 0 0 0 0 999 V2000
-1.4278 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1428 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 -2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 -3.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 -1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 -2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 -2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 -3.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7142 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 1.4436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4292 2.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8577 2.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 3.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -2.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 14 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 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 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
M END
> <DATABASE_ID>
FDB021351
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC=C(\C=C\C(O)=O)C=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-1-8(2-5-9)3-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/b6-3+
> <INCHI_KEY>
LJFYQZQUAULRDF-ZZXKWVIFSA-N
> <FORMULA>
C15H18O8
> <MOLECULAR_WEIGHT>
326.2986
> <EXACT_MASS>
326.100167552
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_AVERAGE_POLARIZABILITY>
31.84897015405096
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid
> <ALOGPS_LOGP>
-0.35
> <JCHEM_LOGP>
-0.43554715499999985
> <ALOGPS_LOGS>
-1.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.200141773335279
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.723397123158301
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506
> <JCHEM_POLAR_SURFACE_AREA>
136.68
> <JCHEM_REFRACTIVITY>
77.1852
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021351
> <GENERIC_NAME>
cis-p-Coumaric acid 4-glucoside
$$$$