Mrv0541 02241221352D
19 22 0 0 0 0 999 V2000
2.8779 -0.3254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6495 -0.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3043 1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0376 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0768 0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8101 -0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3828 -0.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8144 1.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3618 0.3182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 0.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0855 -0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2618 -0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1092 0.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9328 0.5068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3435 1.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 1.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 1.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4434 1.7448 0.0000 C 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
4 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
2 8 2 0 0 0 0
3 9 1 0 0 0 0
9 10 2 0 0 0 0
1 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
11 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
9 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0301850
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1=CC=C2C3=C(OC2=C1)C1=CC=C(O)C=C1OC3
> <INCHI_IDENTIFIER>
InChI=1S/C15H10O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,16-17H,7H2
> <INCHI_KEY>
WYIDBNAGSMCMET-UHFFFAOYSA-N
> <FORMULA>
C15H10O4
> <MOLECULAR_WEIGHT>
254.2375
> <EXACT_MASS>
254.057908808
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
26.341157297348833
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,11,13,15-heptaene-5,14-diol
> <ALOGPS_LOGP>
2.85
> <JCHEM_LOGP>
2.6860210946666663
> <ALOGPS_LOGS>
-3.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.347692699825576
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.725011689223535
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2028994797556707
> <JCHEM_POLAR_SURFACE_AREA>
62.83000000000001
> <JCHEM_REFRACTIVITY>
68.8924
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.34e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
anhydroglycinol
> <JCHEM_VEBER_RULE>
0
$$$$