Mrv1652309182103292D
42 42 0 0 1 0 999 V2000
4.0815 -13.6190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 -13.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 -12.3815 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
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
-3.0632 -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 0 0 0 0 0 0 0 0 0 0
5.5104 -13.6190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5104 -14.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2249 -14.8565 0.0000 O 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
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 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
27 33 1 0 0 0 0
33 34 1 6 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 6 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0294461
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=O)OC[C@H](CO)OC(=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/C33H58O9/c1-3-5-7-8-9-10-12-17-32(39)41-24-27(23-34)42-33(40)18-14-13-16-26(36)21-29-28(30(37)22-31(29)38)20-19-25(35)15-11-6-4-2/h19-20,25,27-31,34-35,37-38H,3-18,21-24H2,1-2H3/b20-19+/t25-,27-,28+,29+,30+,31-/m0/s1
> <INCHI_KEY>
RVLPLFMNNZPFLC-HRAPFFTESA-N
> <FORMULA>
C33H58O9
> <MOLECULAR_WEIGHT>
598.818
> <EXACT_MASS>
598.408083448
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
100
> <JCHEM_AVERAGE_POLARIZABILITY>
71.0460653774399
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-hydroxypropyl decanoate
> <ALOGPS_LOGP>
4.41
> <JCHEM_LOGP>
4.872857362999997
> <ALOGPS_LOGS>
-5.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.756330443945384
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.240851878973878
> <JCHEM_PKA_STRONGEST_BASIC>
-1.626310731533331
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
163.0048
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.80e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-hydroxypropyl decanoate
> <JCHEM_VEBER_RULE>
0
$$$$