Mrv1652309182103392D
42 42 0 0 1 0 999 V2000
2.1434 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 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 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 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
10 17 1 0 0 0 0
17 18 1 6 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 6 0 0 0
20 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
25 26 1 0 0 0 0
1 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 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
28 42 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0294484
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=O)OC[C@H](O)COC(=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/C33H58O9/c1-3-5-7-8-9-10-15-19-31(37)40-24-27(35)25-41-32(38)20-16-12-11-14-18-28-29(36)23-33(39)42-30(28)22-21-26(34)17-13-6-4-2/h11,14,21-22,26-30,33-36,39H,3-10,12-13,15-20,23-25H2,1-2H3/b14-11-,22-21+/t26-,27-,28-,29-,30+,33?/m0/s1
> <INCHI_KEY>
PARFEDOXMKOIGA-IFNLFKLTSA-N
> <FORMULA>
C33H58O9
> <MOLECULAR_WEIGHT>
598.818
> <EXACT_MASS>
598.408083448
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
100
> <JCHEM_AVERAGE_POLARIZABILITY>
70.37731139250262
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl decanoate
> <ALOGPS_LOGP>
5.12
> <JCHEM_LOGP>
6.0020837559999975
> <ALOGPS_LOGS>
-5.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.603893099186966
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.348172390836556
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556
> <JCHEM_POLAR_SURFACE_AREA>
142.75
> <JCHEM_REFRACTIVITY>
164.1937
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.99e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl decanoate
> <JCHEM_VEBER_RULE>
0
$$$$