Mrv1652305152111062D
28 28 0 0 1 0 999 V2000
-2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 2.0625 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 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 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
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
6 5 2 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 6 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
10 16 1 1 0 0 0
11 17 1 1 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
13 21 1 6 0 0 0
21 15 1 0 0 0 0
22 4 1 0 0 0 0
23 5 1 0 0 0 0
24 6 1 0 0 0 0
10 25 1 1 0 0 0
11 26 1 1 0 0 0
12 27 1 1 0 0 0
13 28 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0018957
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C)=C(\C)C(=O)O[C@@]1([H])C=CC(=O)O[C@@]1([H])C(\[H])=C(/[H])[C@]([H])(O)[C@]([H])(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C15H20O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-8,10-13,16-17H,1-3H3/b6-5+,9-4+/t10-,11-,12-,13-/m0/s1
> <INCHI_KEY>
JTHHOHSDOJJNFN-HIWLEQICSA-N
> <FORMULA>
C15H20O6
> <MOLECULAR_WEIGHT>
296.319
> <EXACT_MASS>
296.125988364
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
30.390594797608827
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S)-2-[(1E,3S,4S)-3,4-dihydroxypent-1-en-1-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E)-2-methylbut-2-enoate
> <ALOGPS_LOGP>
1.24
> <JCHEM_LOGP>
1.8023386953333338
> <ALOGPS_LOGS>
-2.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.606855015520292
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.670283779186743
> <JCHEM_PKA_STRONGEST_BASIC>
-3.034195126337452
> <JCHEM_POLAR_SURFACE_AREA>
93.06
> <JCHEM_REFRACTIVITY>
77.7021
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.37e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(1E,3S,4S)-3,4-dihydroxypent-1-en-1-yl]-6-oxo-2,3-dihydropyran-3-yl (2E)-2-methylbut-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$