Mrv1652307212018252D
27 31 0 0 1 0 999 V2000
0.1402 -0.5589 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0859 0.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3766 1.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1453 0.7793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8605 1.4820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4436 0.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9954 0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6201 0.1046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7874 0.4369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 -0.0035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3957 -1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 -1.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1553 -1.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0727 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0727 -0.3037 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3656 -1.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7874 -0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6431 -1.1251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3584 -0.7221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3584 0.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6462 0.5174 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6462 -0.3058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6524 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7444 1.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1052 0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
4 6 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 2 1 6 0 0 0
6 2 1 6 0 0 0
8 10 2 0 0 0 0
1 9 1 0 0 0 0
5 11 1 1 0 0 0
1 12 1 1 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
16 18 1 1 0 0 0
15 16 1 0 0 0 0
21 22 1 0 0 0 0
23 22 1 0 0 0 0
20 23 1 0 0 0 0
22 24 1 6 0 0 0
20 25 1 6 0 0 0
26 25 1 0 0 0 0
24 26 1 0 0 0 0
27 25 2 0 0 0 0
22 5 1 0 0 0 0
23 19 1 1 0 0 0
23 1 1 0 0 0 0
21 15 1 0 0 0 0
20 16 1 0 0 0 0
20 17 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0035047
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@@]1([H])[C@@]22CC[C@H](O)[C@@]1(C)C(=O)OC2
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-10-7-20-8-11(10)3-4-12(20)19-6-5-13(21)18(2,17(24)25-9-19)15(19)14(20)16(22)23/h11-15,21H,1,3-9H2,2H3,(H,22,23)/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1
> <INCHI_KEY>
QYXZQZMPZUEEML-SQLMURCQSA-N
> <FORMULA>
C20H26O5
> <MOLECULAR_WEIGHT>
346.423
> <EXACT_MASS>
346.178023937
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
36.346316164986575
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid
> <ALOGPS_LOGP>
1.91
> <JCHEM_LOGP>
1.7388955136666668
> <ALOGPS_LOGS>
-2.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.453688979918734
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.338564592859646
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0384102199234064
> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001
> <JCHEM_REFRACTIVITY>
88.80049999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.92e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.1^{5,8}.0^{1,10}.0^{2,8}]octadecane-9-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$