Mrv1533004161503102D
24 25 0 0 0 0 999 V2000
3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 2.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 3.1729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 4.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 6.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 6.0604 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
4 5 1 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
6 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
3 14 1 0 0 0 0
14 15 1 0 0 0 0
16 15 1 4 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341113
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=C(C)C2=C(C(=O)OC2)C(O)=C1CC=C(C)C(O)CC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H20O7/c1-8(12(18)6-13(19)20)4-5-10-15(21)14-11(7-24-17(14)22)9(2)16(10)23-3/h4,12,18,21H,5-7H2,1-3H3,(H,19,20)
> <INCHI_KEY>
OGJCZLOIKMTMKF-UHFFFAOYSA-N
> <FORMULA>
C17H20O7
> <MOLECULAR_WEIGHT>
336.34
> <EXACT_MASS>
336.120902984
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
33.395166956576226
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-hydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
> <ALOGPS_LOGP>
1.70
> <JCHEM_LOGP>
2.4526938406666665
> <ALOGPS_LOGS>
-3.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.758682553844665
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4723884786416446
> <JCHEM_PKA_STRONGEST_BASIC>
-3.078411110416786
> <JCHEM_POLAR_SURFACE_AREA>
113.29
> <JCHEM_REFRACTIVITY>
86.59490000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.01e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
> <JCHEM_VEBER_RULE>
0
$$$$