Mrv1652309202105512D
51 51 0 0 1 0 999 V2000
4.4073 -2.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 -1.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9784 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 -3.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -3.8463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6802 -4.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0671 -5.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 -4.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 -4.1238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7202 -4.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 -3.5107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5192 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 -2.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 -1.3448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8622 -1.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4645 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6360 0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 1.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4186 1.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 -2.6088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5507 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2652 -2.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9797 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9797 -1.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6941 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4086 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1231 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8376 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5520 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2665 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9810 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6954 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4099 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1244 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8389 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5533 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2678 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9823 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6967 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4112 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1257 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8402 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1257 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 -3.4338 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 2 0 0 0 0
8 9 1 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 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 1 0 0 0 0
1 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 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
39 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
44 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
48 50 1 0 0 0 0
27 51 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0300022
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C43H76O8/c1-4-5-20-26-36(44)30-31-39-38(40(46)32-41(39)47)27-22-18-19-24-29-43(49)51-34-37(45)33-50-42(48)28-23-17-15-13-11-9-7-6-8-10-12-14-16-21-25-35(2)3/h18,22,30-31,35-39,41,44-45,47H,4-17,19-21,23-29,32-34H2,1-3H3/b22-18-,31-30+/t36-,37-,38+,39+,41+/m0/s1
> <INCHI_KEY>
FKAJKWGUBATYSK-CWSIDJCQSA-N
> <FORMULA>
C43H76O8
> <MOLECULAR_WEIGHT>
721.073
> <EXACT_MASS>
720.554019407
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
90.86215588648193
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propyl 18-methylnonadecanoate
> <ALOGPS_LOGP>
8.19
> <JCHEM_LOGP>
10.592506232666665
> <ALOGPS_LOGS>
-6.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.716097858828704
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.593953897325669
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263137268424352
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
208.40200000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propyl 18-methylnonadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$