Mrv1652309272007332D
23 23 0 0 0 0 999 V2000
9999.3709 9999.3839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.364810001.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.079910000.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.793310001.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.508810000.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.222210001.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.937810000.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.651210001.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.366710000.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.364810001.8447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.935810001.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.5048 9999.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.650310000.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.935810001.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.221310000.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.2213 9999.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.9357 9999.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.6503 9999.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.221210002.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.506810001.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.221110003.0821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9995.792310002.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.077910001.8443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 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
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
16 12 1 0 0 0 0
1 18 1 0 0 0 0
13 2 1 0 0 0 0
22 23 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
19 21 2 0 0 0 0
14 11 1 0 0 0 0
11 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250727
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(=O)C1=C(CC(=O)OCC)C=C(O)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C18H26O5/c1-3-5-6-7-8-9-15(20)18-13(11-17(22)23-4-2)10-14(19)12-16(18)21/h10,12,19,21H,3-9,11H2,1-2H3
> <INCHI_KEY>
UVVWQQKSNZLUQA-UHFFFAOYSA-N
> <FORMULA>
C18H26O5
> <MOLECULAR_WEIGHT>
322.401
> <EXACT_MASS>
322.178023937
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
36.63654302868946
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
ethyl 2-(3,5-dihydroxy-2-octanoylphenyl)acetate
> <ALOGPS_LOGP>
4.19
> <JCHEM_LOGP>
4.637592163333332
> <ALOGPS_LOGS>
-3.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.757881616302205
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.786875655546493
> <JCHEM_PKA_STRONGEST_BASIC>
-4.916522190175521
> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001
> <JCHEM_REFRACTIVITY>
88.87979999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.03e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl (3,5-dihydroxy-2-octanoylphenyl)acetate
> <JCHEM_VEBER_RULE>
0
$$$$