Mrv1652309192101022D
50 50 0 0 1 0 999 V2000
-5.6781 -7.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3925 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3925 -6.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1070 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8215 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5359 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2504 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9649 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6794 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3938 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1083 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8228 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5372 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2517 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.9662 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6807 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.3951 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1096 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.8241 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.5385 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2530 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9636 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2491 -7.8346 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5346 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 -7.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1057 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1057 -6.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3912 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6768 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0377 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7522 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4667 -7.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1811 -7.4221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1811 -6.5971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5137 -6.1122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7291 -6.3671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7686 -5.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5936 -5.3276 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0785 -4.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8486 -6.1122 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6332 -6.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 -7.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 -7.4290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7609 -8.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2024 -6.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9870 -7.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6001 -6.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3848 -6.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9979 -6.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2491 -8.6596 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
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
15 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
1 22 1 0 0 0 0
22 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 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 0 0 0 0
34 40 1 0 0 0 0
40 41 1 6 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
23 50 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0296085
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\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/C42H76O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-41(47)49-33-36(44)34-50-42(48)29-25-21-20-23-27-37-38(40(46)32-39(37)45)31-30-35(43)26-22-6-4-2/h20,23,30-31,35-40,43-46H,3-19,21-22,24-29,32-34H2,1-2H3/b23-20+,31-30+/t35-,36+,37+,38+,39-,40+/m0/s1
> <INCHI_KEY>
BAFWFSUEMKMROG-QLPVQABCSA-N
> <FORMULA>
C42H76O8
> <MOLECULAR_WEIGHT>
709.062
> <EXACT_MASS>
708.554019407
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
126
> <JCHEM_AVERAGE_POLARIZABILITY>
89.61656704186242
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl nonadecanoate
> <ALOGPS_LOGP>
7.93
> <JCHEM_LOGP>
9.691271416666666
> <ALOGPS_LOGS>
-6.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.556461983042261
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577760466400814
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263114934032763
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
204.889
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.56e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl nonadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$