Mrv1652309192104092D
53 53 0 0 1 0 999 V2000
5.0013 -19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -19.3875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -20.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -18.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -20.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -17.7375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.1460 -16.9125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4315 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8605 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -20.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4315 -20.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -23.1000 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
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
25 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 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 2 0 0 0 0
35 36 1 0 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
37 44 1 0 0 0 0
44 45 1 6 0 0 0
45 46 2 0 0 0 0
46 47 1 0 0 0 0
47 48 1 6 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0296515
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H80O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-42(48)51-36-38(35-45)52-43(49)31-27-23-22-25-29-39-40(47)34-44(50)53-41(39)33-32-37(46)28-24-6-4-2/h22,25,32-33,37-41,44-47,50H,3-21,23-24,26-31,34-36H2,1-2H3/b25-22-,33-32+/t37-,38-,39-,40-,41+,44?/m0/s1
> <INCHI_KEY>
ZUOKTYNKLKGFEA-DJOUQMLHSA-N
> <FORMULA>
C44H80O9
> <MOLECULAR_WEIGHT>
753.115
> <EXACT_MASS>
752.580234156
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
133
> <JCHEM_AVERAGE_POLARIZABILITY>
94.24327327461533
> <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 henicosanoate
> <ALOGPS_LOGP>
8.11
> <JCHEM_LOGP>
10.892339071000002
> <ALOGPS_LOGS>
-6.39
> <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>
214.8047
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.06e-04 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 henicosanoate
> <JCHEM_VEBER_RULE>
0
$$$$