Mrv1652304022019493D
22 22 0 0 0 0 999 V2000
-5.7425 0.8387 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1986 -0.4681 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3117 1.1587 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 -1.1189 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5852 1.4732 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1657 -0.8215 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8406 1.3283 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 -0.3970 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6896 1.7059 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6388 -0.7409 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8607 -0.5090 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9015 -2.3468 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9378 -0.1202 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0326 -0.8750 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8120 -0.1130 -0.2362 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5123 0.4776 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4847 -0.0987 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1770 0.8971 -2.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8872 -3.1164 -0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7931 0.8112 -1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1296 1.0669 0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3341 -1.0147 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 14 2 3 0 0 0
3 5 2 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
15 7 1 1 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 18 2 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
14 15 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB097326
> <DATABASE_NAME>
foodb
> <SMILES>
CC=C(C=O)[C@@H](CC=O)CC(=O)OCCC1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/t15-/m0/s1
> <INCHI_KEY>
VPOVFCBNUOUZGG-HNNXBMFYSA-N
> <FORMULA>
C17H20O5
> <MOLECULAR_WEIGHT>
304.342
> <EXACT_MASS>
304.131073744
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
42
> <JCHEM_AVERAGE_POLARIZABILITY>
31.70367457066689
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)ethyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
> <ALOGPS_LOGP>
2.95
> <JCHEM_LOGP>
1.8336048900000002
> <ALOGPS_LOGS>
-4.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.709917989493523
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503740717670135
> <JCHEM_PKA_STRONGEST_BASIC>
-4.4058193553500145
> <JCHEM_POLAR_SURFACE_AREA>
80.67
> <JCHEM_REFRACTIVITY>
83.27119999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.56e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)ethyl (3S)-4-formyl-3-(2-oxoethyl)hex-4-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB097326
> <GENERIC_NAME>
Oleocanthal
$$$$