Mrv1652305152107192D
22 22 0 0 0 0 999 V2000
-0.7145 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 1.6500 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
2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
6 5 1 0 0 0 0
8 7 2 0 0 0 0
9 2 1 0 0 0 0
9 4 2 0 0 0 0
10 3 1 0 0 0 0
11 5 1 0 0 0 0
11 10 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
13 12 1 0 0 0 0
14 8 1 0 0 0 0
15 9 1 0 0 0 0
16 10 1 0 0 0 0
17 11 1 0 0 0 0
18 14 2 0 0 0 0
19 15 2 0 0 0 0
20 12 1 0 0 0 0
20 14 1 0 0 0 0
21 13 1 0 0 0 0
21 15 1 0 0 0 0
22 4 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0014233
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C)=C(\C)C(=O)OC1C=CC(=O)OC1CCC(O)C(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C15H22O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4,7-8,10-13,16-17H,5-6H2,1-3H3/b9-4+
> <INCHI_KEY>
ZFVYHTGRRBKBJE-RUDMXATFSA-N
> <FORMULA>
C15H22O6
> <MOLECULAR_WEIGHT>
298.335
> <EXACT_MASS>
298.141638428
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
31.170334418911906
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxypentyl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
0.95
> <JCHEM_LOGP>
1.852445432
> <ALOGPS_LOGS>
-2.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.523446194487374
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.867733698639611
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0103046509967237
> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002
> <JCHEM_REFRACTIVITY>
76.89350000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.21e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxypentyl)-6-oxo-2,3-dihydropyran-3-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$