Mrv1652309192110122D
45 45 0 0 1 0 999 V2000
6.2261 -14.6732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0220 -13.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8992 -14.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 -13.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 -12.9643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2455 -13.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9393 -13.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1227 -13.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 -13.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 -13.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 -14.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5310 -12.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0426 -14.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5530 -15.2036 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2468 -15.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7571 -16.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3695 -15.0857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6757 -14.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4923 -14.2018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1654 -13.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4716 -12.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5943 -12.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4109 -11.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9212 -12.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7377 -12.4339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0439 -11.6679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5336 -11.0196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3708 -12.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1874 -12.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0646 -12.9643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2481 -13.0821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9419 -13.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1253 -13.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8191 -14.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0026 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3295 -15.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0233 -16.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5336 -16.7946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2274 -17.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7377 -18.2089 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
12 14 1 0 0 0 0
14 15 1 0 0 0 0
1 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
17 20 1 1 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
29 36 1 0 0 0 0
36 37 1 6 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
39 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
M END
> <DATABASE_ID>
HMDB0297347
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C36H64O9/c1-4-6-13-19-29(38)23-24-33-31(32(39)25-36(42)45-33)20-15-11-12-17-22-35(41)44-30(26-37)27-43-34(40)21-16-10-8-7-9-14-18-28(3)5-2/h11,15,23-24,28-33,36-39,42H,4-10,12-14,16-22,25-27H2,1-3H3/b15-11-,24-23+/t28?,29-,30-,31-,32-,33+,36?/m0/s1
> <INCHI_KEY>
NCVABPCXUSHORS-OAGAQFBJSA-N
> <FORMULA>
C36H64O9
> <MOLECULAR_WEIGHT>
640.899
> <EXACT_MASS>
640.455033641
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
109
> <JCHEM_AVERAGE_POLARIZABILITY>
76.65222189381113
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-hydroxypropyl 10-methyldodecanoate
> <ALOGPS_LOGP>
5.84
> <JCHEM_LOGP>
7.178240182333332
> <ALOGPS_LOGS>
-5.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.259915669595646
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.368724125674337
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556
> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003
> <JCHEM_REFRACTIVITY>
177.94430000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.19e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-hydroxypropyl 10-methyldodecanoate
> <JCHEM_VEBER_RULE>
0
$$$$