Mrv1652309182103442D
39 39 0 0 1 0 999 V2000
2.9784 -2.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 -1.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 -3.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -3.8463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6802 -4.6668 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0671 -5.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 -4.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 -4.1238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7202 -4.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 -3.5107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5192 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 -2.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 -1.3448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8622 -1.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4645 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6360 0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 1.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4186 1.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4073 -2.6088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4073 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 -3.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 -2.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 -3.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5507 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2652 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9797 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6941 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4086 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1231 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8376 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5520 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2665 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 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
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 1 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
8 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
1 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0294494
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)C\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C31H54O8/c1-3-5-7-8-9-10-12-18-31(37)39-25(22-32)23-38-30(36)17-14-13-16-26-27(29(35)21-28(26)34)20-19-24(33)15-11-6-4-2/h13-14,19-20,24-29,32-35H,3-12,15-18,21-23H2,1-2H3/b14-13-,20-19+/t24-,25+,26+,27-,28+,29-/m1/s1
> <INCHI_KEY>
OWWXRHSUXRYDML-XDHQCQIISA-N
> <FORMULA>
C31H54O8
> <MOLECULAR_WEIGHT>
554.765
> <EXACT_MASS>
554.381868699
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
93
> <JCHEM_AVERAGE_POLARIZABILITY>
65.84797457524442
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropan-2-yl decanoate
> <ALOGPS_LOGP>
4.74
> <JCHEM_LOGP>
4.801016101666665
> <ALOGPS_LOGS>
-4.98
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.759565462631638
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243672769760718
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263117146779278
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
154.278
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.76e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropan-2-yl decanoate
> <JCHEM_VEBER_RULE>
0
$$$$