Mrv0541 05061309492D
22 22 0 0 0 0 999 V2000
-3.0492 3.0791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 3.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 5.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 6.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2420 6.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 6.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3517 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2391 5.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 5.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 4.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 5.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6990 3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 4.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9720 6.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 4.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 5.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 2.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 7.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 5.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 4.4823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
5 3 1 0 0 0 0
6 4 2 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
13 3 2 0 0 0 0
13 4 1 0 0 0 0
13 8 1 0 0 0 0
14 2 2 0 0 0 0
14 12 1 0 0 0 0
15 7 1 0 0 0 0
15 11 1 0 0 0 0
15 14 1 0 0 0 0
16 5 2 0 0 0 0
16 6 1 0 0 0 0
17 11 1 0 0 0 0
18 9 2 0 0 0 0
19 12 2 0 0 0 0
20 16 1 0 0 0 0
21 17 2 0 0 0 0
22 10 1 0 0 0 0
22 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016569
> <DATABASE_NAME>
foodb
> <SMILES>
C\C=C(/C=O)C(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/b14-2+
> <INCHI_KEY>
VPOVFCBNUOUZGG-JLZUIIAYSA-N
> <FORMULA>
C17H20O5
> <MOLECULAR_WEIGHT>
304.3377
> <EXACT_MASS>
304.13107375
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
32.26157259148158
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)ethyl (4Z)-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>
13.479963595246652
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503695111917
> <JCHEM_PKA_STRONGEST_BASIC>
-4.405819355350002
> <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 (4Z)-4-formyl-3-(2-oxoethyl)hex-4-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016569
> <GENERIC_NAME>
3'-Deoxyoleacein
$$$$