Mrv1652309182118572D
46 46 0 0 1 0 999 V2000
2.8859 -2.0248 0.0000 O 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
2.1714 -3.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 -2.0248 0.0000 C 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
0.0280 -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 1 0 0 0 0 0 0 0 0 0
0.6954 -4.9847 0.0000 C 0 0 0 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 1 0 0 0 0 0 0 0 0 0
-2.9933 -4.2199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5517 -2.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 -2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 -1.7990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2925 -1.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 -0.7371 0.0000 C 0 0 0 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 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3148 -1.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 -0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 -2.4373 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
5.7438 -1.1998 0.0000 O 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
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
27 30 1 6 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 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
M END
> <DATABASE_ID>
HMDB0295240
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C[C@@H]1[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C38H66O8/c1-3-5-7-8-9-10-11-12-13-14-15-21-25-38(44)46-32(29-39)30-45-37(43)24-20-17-16-19-23-33-34(36(42)28-35(33)41)27-26-31(40)22-18-6-4-2/h16,19,26-27,31-34,36,39-40,42H,3-15,17-18,20-25,28-30H2,1-2H3/b19-16-,27-26+/t31-,32-,33+,34+,36+/m0/s1
> <INCHI_KEY>
DFRBOEGLPXFFTQ-KXCSLERDSA-N
> <FORMULA>
C38H66O8
> <MOLECULAR_WEIGHT>
650.938
> <EXACT_MASS>
650.475769085
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
112
> <JCHEM_AVERAGE_POLARIZABILITY>
79.37301114253654
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propan-2-yl pentadecanoate
> <ALOGPS_LOGP>
7.06
> <JCHEM_LOGP>
8.527212476333332
> <ALOGPS_LOGS>
-6.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.931625257743473
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.324379397541577
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263137772602732
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
185.44939999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.49e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propan-2-yl pentadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$