Mrv1652309192108332D
40 40 0 0 1 0 999 V2000
3.3670 -13.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 -14.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9381 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2236 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5091 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2053 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9198 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6343 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0815 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7960 -13.2065 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5104 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2249 -13.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9394 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9394 -14.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6538 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3683 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0828 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7973 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5117 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5117 -12.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2262 -13.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9407 -13.2065 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0269 -12.3860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4138 -11.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8339 -12.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2464 -12.9290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0669 -13.0152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6943 -13.5421 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8659 -14.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2528 -14.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4243 -15.7080 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8112 -16.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2089 -15.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3804 -16.7700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1651 -17.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3366 -17.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1212 -18.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7960 -12.3815 0.0000 O 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
1 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
24 23 1 1 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 6 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
12 40 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0297121
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C31H54O9/c1-3-5-7-8-10-15-30(37)39-21-25(34)22-40-31(38)16-12-11-14-24(33)19-27-26(28(35)20-29(27)36)18-17-23(32)13-9-6-4-2/h17-18,23,25-29,32,34-36H,3-16,19-22H2,1-2H3/b18-17+/t23-,25+,26+,27+,28+,29-/m0/s1
> <INCHI_KEY>
SJWIIOUVFNZHHP-SYEOAWHHSA-N
> <FORMULA>
C31H54O9
> <MOLECULAR_WEIGHT>
570.764
> <EXACT_MASS>
570.376783319
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
94
> <JCHEM_AVERAGE_POLARIZABILITY>
66.34199046645175
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-2-hydroxypropyl octanoate
> <ALOGPS_LOGP>
3.63
> <JCHEM_LOGP>
3.9837200329999973
> <ALOGPS_LOGS>
-4.77
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.551720251269249
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577150079549806
> <JCHEM_PKA_STRONGEST_BASIC>
-1.626310681116017
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
153.80280000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.64e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-2-hydroxypropyl octanoate
> <JCHEM_VEBER_RULE>
0
$$$$