Mrv0541 02241217392D
23 27 0 0 0 0 999 V2000
-1.0128 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3459 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3209 0.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 0.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3208 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1222 1.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3725 0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8156 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1281 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4183 1.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6083 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7334 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 -0.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3459 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0609 -1.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 -1.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 1.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8156 0.6998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6132 0.9130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2281 -0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 20 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 21 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0303451
> <DATABASE_NAME>
hmdb
> <SMILES>
CC12CCCC3(OC1=O)C1CCC4CC1(CC4=C)C(C23)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)
> <INCHI_KEY>
MHVYWTXXZIFXDT-UHFFFAOYSA-N
> <FORMULA>
C19H24O4
> <MOLECULAR_WEIGHT>
316.3915
> <EXACT_MASS>
316.167459256
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
33.75407555077561
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
> <ALOGPS_LOGP>
2.82
> <JCHEM_LOGP>
2.7911308523333327
> <ALOGPS_LOGS>
-3.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.391547724572421
> <JCHEM_PKA_STRONGEST_BASIC>
-7.130963497507645
> <JCHEM_POLAR_SURFACE_AREA>
63.6
> <JCHEM_REFRACTIVITY>
82.56329999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.18e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1⁵,⁸.0¹,¹⁰.0²,⁸]heptadecane-9-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$