Mrv1652309202104202D
50 50 0 0 1 0 999 V2000
10.1303 -19.7939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4158 -19.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4158 -18.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7014 -19.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9869 -19.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2724 -19.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5580 -19.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8435 -19.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1290 -19.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4146 -19.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7001 -19.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9856 -19.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2711 -19.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5567 -19.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 -19.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1277 -19.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 -19.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3012 -19.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0157 -19.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7302 -19.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0157 -18.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8448 -19.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5593 -19.7939 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5593 -20.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2737 -21.0314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2737 -19.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9882 -19.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9882 -20.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7027 -19.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4171 -19.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1316 -19.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8461 -19.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5606 -19.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5606 -18.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2750 -18.1439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.3613 -17.3234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.7482 -16.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1682 -17.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5807 -17.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4012 -17.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0287 -18.4795 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2002 -19.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5871 -19.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7587 -20.6454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1456 -21.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5433 -20.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7148 -21.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4994 -21.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6710 -22.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4556 -23.0242 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 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
19 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
23 26 1 1 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 1 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
35 41 1 0 0 0 0
41 42 1 6 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 6 0 0 0
44 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
M END
> <DATABASE_ID>
HMDB0299815
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCC(C)C)[C@@H](O)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C42H74O8/c1-4-5-19-25-35(44)29-30-38-37(39(45)31-40(38)46)26-21-17-18-23-28-42(48)50-36(32-43)33-49-41(47)27-22-16-14-12-10-8-6-7-9-11-13-15-20-24-34(2)3/h17,21,29-30,34-39,43-45H,4-16,18-20,22-28,31-33H2,1-3H3/b21-17-,30-29+/t35-,36-,37+,38+,39-/m0/s1
> <INCHI_KEY>
RTLVGIUMSYJIRL-ZALVKUMLSA-N
> <FORMULA>
C42H74O8
> <MOLECULAR_WEIGHT>
707.046
> <EXACT_MASS>
706.538369343
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
124
> <JCHEM_AVERAGE_POLARIZABILITY>
88.19779012573287
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl 17-methyloctadecanoate
> <ALOGPS_LOGP>
7.88
> <JCHEM_LOGP>
10.147937567666666
> <ALOGPS_LOGS>
-6.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.584195125013554
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.884573917437613
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973943811951514
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
203.80100000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.20e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl 17-methyloctadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$