Mrv0541 05061305292D
24 28 0 0 0 0 999 V2000
4.9634 0.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 3.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 3.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6100 3.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6585 1.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3739 3.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0396 2.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2193 3.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0060 1.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1170 2.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2965 2.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4075 3.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5330 2.5774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8805 3.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7550 4.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8035 2.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1867 1.7200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5775 4.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8660 5.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0744 1.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0604 2.8900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1942 1.8051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9915 3.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
6 2 1 0 0 0 0
7 4 1 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
10 5 1 0 0 0 0
11 6 1 0 0 0 0
11 10 2 0 0 0 0
12 7 1 0 0 0 0
13 8 1 0 0 0 0
13 12 2 0 0 0 0
14 9 1 0 0 0 0
14 12 1 0 0 0 0
15 11 1 0 0 0 0
15 14 2 0 0 0 0
16 13 1 0 0 0 0
17 6 1 0 0 0 0
18 7 1 0 0 0 0
19 8 2 0 0 0 0
20 16 2 0 0 0 0
21 1 1 0 0 0 0
21 9 1 0 0 0 0
22 3 1 0 0 0 0
22 17 1 0 0 0 0
23 10 1 0 0 0 0
23 17 1 0 0 0 0
24 15 1 0 0 0 0
24 16 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0030753
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)CC1O)C(=O)O2
> <INCHI_IDENTIFIER>
InChI=1S/C17H12O7/c1-21-9-5-10-11(6-2-3-22-17(6)23-10)15-14(9)12-7(18)4-8(19)13(12)16(20)24-15/h2-3,5-7,17-18H,4H2,1H3
> <INCHI_KEY>
GYNOTJLCULOEIM-UHFFFAOYSA-N
> <FORMULA>
C17H12O7
> <MOLECULAR_WEIGHT>
328.273
> <EXACT_MASS>
328.058302738
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
31.04771360887611
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione
> <ALOGPS_LOGP>
1.09
> <JCHEM_LOGP>
0.5094772959999998
> <ALOGPS_LOGS>
-2.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.591313525036554
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.97158052772247
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1894351727067543
> <JCHEM_POLAR_SURFACE_AREA>
91.29
> <JCHEM_REFRACTIVITY>
79.9466
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.11e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione
> <JCHEM_VEBER_RULE>
0
$$$$