Mrv1652309182121282D
47 47 0 0 1 0 999 V2000
5.3732 -1.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6889 -2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7459 -2.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9476 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2634 -2.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5221 -1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8379 -2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 -1.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2983 -0.6774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4304 -1.0643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5457 -1.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0235 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 0.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0482 0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 0.1351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7290 0.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5294 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 1.1212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8760 1.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 0.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4767 1.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2771 1.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6509 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1144 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7987 -1.4675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5400 -1.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2242 -1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9655 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0225 -2.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6497 -1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3910 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0753 -1.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8165 -1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5008 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2421 -1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9263 -0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6676 -1.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3518 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0931 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7774 -0.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5186 -1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2029 -0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9442 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6284 -0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7417 -0.6445 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
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 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
27 47 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0295590
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H70O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(44)46-30-33(41)31-47-39(45)26-22-18-17-20-24-34-35(37(43)29-36(34)42)28-27-32(40)23-19-6-4-2/h27-28,32-36,40-42H,3-26,29-31H2,1-2H3/b28-27+/t32-,33-,34+,35+,36-/m0/s1
> <INCHI_KEY>
VMDUDYHKXGRFAX-GRBGYBIJSA-N
> <FORMULA>
C39H70O8
> <MOLECULAR_WEIGHT>
666.981
> <EXACT_MASS>
666.507069214
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
117
> <JCHEM_AVERAGE_POLARIZABILITY>
83.78218456937563
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-hydroxy-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propyl hexadecanoate
> <ALOGPS_LOGP>
7.39
> <JCHEM_LOGP>
9.333702798000001
> <ALOGPS_LOGS>
-6.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.296625429791927
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.526059888937432
> <JCHEM_PKA_STRONGEST_BASIC>
-1.597394312802559
> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999
> <JCHEM_REFRACTIVITY>
188.9338
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.42e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propyl hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$