Mrv1652309192105462D
51 51 0 0 1 0 999 V2000
1.4569 -2.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 -3.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 -3.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -3.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -4.4998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6954 -4.9847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4801 -4.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 -5.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 -5.7693 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8694 -6.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 -4.9847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4241 -4.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 -3.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3802 -3.6678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5517 -2.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9933 -4.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 -5.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4349 -5.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2633 -6.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -6.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -2.0248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6004 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 -2.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 -3.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7438 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4582 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1727 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8872 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6016 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3161 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0306 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7451 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4595 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1740 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8885 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6029 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3174 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0319 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7464 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4608 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1753 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8898 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6042 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3187 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0332 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8859 -1.1998 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 2 0 0 0 0
6 7 1 0 0 0 0
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 1 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
8 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 1 0 0 0
17 19 1 0 0 0 0
19 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
1 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
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 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
49 50 1 0 0 0 0
25 51 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0296738
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)C\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/C43H78O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-42(48)50-34-37(45)35-51-43(49)30-26-25-28-38-39(41(47)33-40(38)46)32-31-36(44)27-23-6-4-2/h25-26,31-32,36-41,44-47H,3-24,27-30,33-35H2,1-2H3/b26-25-,32-31+/t36-,37+,38+,39-,40+,41-/m1/s1
> <INCHI_KEY>
URUPWMZMKHIAHJ-MYCSUPCHSA-N
> <FORMULA>
C43H78O8
> <MOLECULAR_WEIGHT>
723.089
> <EXACT_MASS>
722.569669472
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
129
> <JCHEM_AVERAGE_POLARIZABILITY>
92.02094254928684
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-hydroxypropyl docosanoate
> <ALOGPS_LOGP>
8.41
> <JCHEM_LOGP>
10.135840081666666
> <ALOGPS_LOGS>
-6.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.55646041483299
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577746238881982
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263116642838646
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
209.49
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.36e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-hydroxypropyl docosanoate
> <JCHEM_VEBER_RULE>
0
$$$$