Mrv1533004241516212D
15 15 0 0 0 0 999 V2000
0.0000 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 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
1.4289 2.4750 0.0000 O 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 0.8250 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
1.4289 -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
0.7145 -1.2375 0.0000 O 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
-1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 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 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 2 0 0 0 0
6 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
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
11 14 2 0 0 0 0
5 14 1 0 0 0 0
14 15 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341176
> <DATABASE_NAME>
hmdb
> <SMILES>
COC(=O)C1=C(C)C=C(O)C(C=O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3
> <INCHI_KEY>
PXFMUVDLJWXOQM-UHFFFAOYSA-N
> <FORMULA>
C10H10O5
> <MOLECULAR_WEIGHT>
210.185
> <EXACT_MASS>
210.052823422
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
25
> <JCHEM_AVERAGE_POLARIZABILITY>
20.040992954160032
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
> <ALOGPS_LOGP>
1.40
> <JCHEM_LOGP>
3.5455158706666667
> <ALOGPS_LOGS>
-2.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.470205145231617
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.717918753091346
> <JCHEM_PKA_STRONGEST_BASIC>
-4.02725215053798
> <JCHEM_POLAR_SURFACE_AREA>
83.83
> <JCHEM_REFRACTIVITY>
53.670300000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.97e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
> <JCHEM_VEBER_RULE>
0
$$$$