Mrv1652309182103432D
39 39 0 0 1 0 999 V2000
5.9000 -12.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1856 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1856 -11.5678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4711 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7566 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3277 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8987 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6145 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3290 -12.8053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3290 -13.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0434 -14.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0434 -12.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7579 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7579 -13.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4724 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1868 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9013 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9013 -11.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6158 -11.1553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7020 -10.3348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0889 -9.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5090 -10.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9215 -10.8778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7420 -10.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3695 -11.4909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5410 -12.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9279 -12.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0994 -13.6569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4863 -14.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8840 -13.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0556 -14.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8402 -14.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0117 -15.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7963 -16.0356 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 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 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
1 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
14 17 1 1 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
24 23 1 6 0 0 0
24 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 6 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
33 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>
HMDB0294493
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=O)OC[C@H](CO)OC(=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/c1-3-5-7-8-9-10-12-17-30(36)38-23-25(22-32)39-31(37)18-14-13-16-26-27(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>
BLZIHOHRLGAUCX-XDHQCQIISA-N
> <FORMULA>
C31H54O8
> <MOLECULAR_WEIGHT>
554.765
> <EXACT_MASS>
554.381868699
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
93
> <JCHEM_AVERAGE_POLARIZABILITY>
66.04735281715617
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropyl 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>
14.759559932452326
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243665496537407
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263117096474606
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
154.27800000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.80e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropyl decanoate
> <JCHEM_VEBER_RULE>
0
$$$$