Mrv0541 02241212512D
18 18 0 0 0 0 999 V2000
-0.2946 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0091 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0091 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2946 -0.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 -0.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4198 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7236 -0.7366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1343 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9593 0.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5427 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3677 1.4968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5427 2.3218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1927 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0177 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0177 2.3218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0177 0.6718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8427 1.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2552 0.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 2 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
3 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 6 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303070
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]C(O)(CO)COC(=O)\C=C\C1=CC=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C12H14O5/c13-7-11(15)8-17-12(16)6-3-9-1-4-10(14)5-2-9/h1-6,11,13-15H,7-8H2/b6-3+
> <INCHI_KEY>
YUQSZTOOHLGKGG-ZZXKWVIFSA-N
> <FORMULA>
C12H14O5
> <MOLECULAR_WEIGHT>
238.2366
> <EXACT_MASS>
238.084123558
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
24.376264672362147
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,3-dihydroxypropyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
0.51
> <JCHEM_LOGP>
0.8913113736666671
> <ALOGPS_LOGS>
-2.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.618717314068764
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398618185660007
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686917101118624
> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001
> <JCHEM_REFRACTIVITY>
62.06470000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.23e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$