Mrv1652309182107262D
44 44 0 0 1 0 999 V2000
6.3452 -16.4144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 -15.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9162 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2018 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4873 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3439 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7995 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5140 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2285 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9429 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0597 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7741 -16.4144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7741 -17.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4886 -17.6519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4886 -16.0019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2031 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2031 -17.2394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9175 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6320 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3465 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0609 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7754 -16.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4899 -16.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2044 -16.0019 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2906 -15.1815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6775 -14.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0976 -15.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5101 -15.7244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3305 -15.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9580 -16.3375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.1296 -17.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5165 -17.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6880 -18.5035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0749 -19.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4726 -18.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6441 -19.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4288 -19.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6003 -20.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3849 -20.8822 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
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
1 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
17 20 1 1 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 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
27 28 1 0 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 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
29 35 1 0 0 0 0
35 36 1 6 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 6 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0295013
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C36H66O8/c1-3-5-7-8-9-10-11-12-13-18-22-35(41)43-28-30(27-37)44-36(42)23-19-15-14-17-21-31-32(34(40)26-33(31)39)25-24-29(38)20-16-6-4-2/h24-25,29-34,37-40H,3-23,26-28H2,1-2H3/b25-24+/t29-,30-,31+,32+,33-,34+/m0/s1
> <INCHI_KEY>
YJDBOTKPQHXPHO-YVJYPQNASA-N
> <FORMULA>
C36H66O8
> <MOLECULAR_WEIGHT>
626.916
> <EXACT_MASS>
626.475769085
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
110
> <JCHEM_AVERAGE_POLARIZABILITY>
77.44167157045842
> <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]heptanoyl}oxy)-3-hydroxypropyl tridecanoate
> <ALOGPS_LOGP>
6.21
> <JCHEM_LOGP>
7.385781083333333
> <ALOGPS_LOGS>
-5.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.762953484615075
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.24640528427011
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263115224860272
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
176.1664
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.52e-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]heptanoyl}oxy)-3-hydroxypropyl tridecanoate
> <JCHEM_VEBER_RULE>
0
$$$$