DG(i-22:0/0:0/18:1(12Z)-2OH(9,10))
Mrv1652309202109192D
50 49 0 0 1 0 999 V2000
24.1444 -6.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1832 -7.0352 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2217 -6.4803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1443 -5.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2603 -7.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1828 -8.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5458 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5458 -5.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8317 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1176 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4035 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6894 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9753 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2612 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5471 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8329 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1188 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4047 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6906 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9764 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2623 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5482 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8341 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1200 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4059 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6918 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9777 -7.0357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2635 -6.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2635 -7.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4298 -4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7157 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0016 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2875 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5734 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8592 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1451 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4310 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7169 -4.9576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.7169 -4.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0028 -5.3707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.0028 -6.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2886 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5745 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7495 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0354 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3213 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6072 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8931 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1790 -4.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 6 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
4 30 1 0 0 0 0
5 3 1 0 0 0 0
7 5 1 0 0 0 0
7 8 2 0 0 0 0
7 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
23 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
27 28 1 0 0 0 0
27 29 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 6 0 0 0
39 41 1 0 0 0 0
41 42 1 6 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 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>
HMDB0300496
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C43H82O7/c1-4-5-6-7-22-27-32-40(45)41(46)33-28-23-20-25-30-35-43(48)50-37-39(44)36-49-42(47)34-29-24-19-17-15-13-11-9-8-10-12-14-16-18-21-26-31-38(2)3/h22,27,38-41,44-46H,4-21,23-26,28-37H2,1-3H3/b27-22-/t39-,40-,41-/m1/s1
> <INCHI_KEY>
MXEMBWJKFZRZHN-FSTKWBSISA-N
> <FORMULA>
C43H82O7
> <MOLECULAR_WEIGHT>
711.122
> <EXACT_MASS>
710.60605498
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
92.8611300748279
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-{[(9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-2-hydroxypropyl 20-methylhenicosanoate
> <ALOGPS_LOGP>
9.32
> <JCHEM_LOGP>
12.578549742666663
> <ALOGPS_LOGS>
-7.08
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.061733959366524
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.434984598847802
> <JCHEM_PKA_STRONGEST_BASIC>
-3.148519607080269
> <JCHEM_POLAR_SURFACE_AREA>
113.29
> <JCHEM_REFRACTIVITY>
208.60209999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.98e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoyl]oxy}-2-hydroxypropyl 20-methylhenicosanoate
> <JCHEM_VEBER_RULE>
0
$$$$