DG(a-17:0/0:0/18:1(12Z)-2OH(9,10))
Mrv1652309192113282D
45 44 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
10.5482 -7.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8341 -7.0345 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 25 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
21 23 1 0 0 0 0
23 24 1 0 0 0 0
25 26 2 0 0 0 0
25 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 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 6 0 0 0
34 36 1 0 0 0 0
36 37 1 6 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 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>
HMDB0297796
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC\C=C/C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C38H72O7/c1-4-6-7-8-17-22-27-35(40)36(41)28-23-18-15-20-25-30-38(43)45-32-34(39)31-44-37(42)29-24-19-14-12-10-9-11-13-16-21-26-33(3)5-2/h17,22,33-36,39-41H,4-16,18-21,23-32H2,1-3H3/b22-17-/t33?,34-,35-,36-/m1/s1
> <INCHI_KEY>
PIWIRYLIDLEPSO-YNZNJYSBSA-N
> <FORMULA>
C38H72O7
> <MOLECULAR_WEIGHT>
640.987
> <EXACT_MASS>
640.527804658
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
117
> <JCHEM_AVERAGE_POLARIZABILITY>
81.93551438547148
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-[(14-methylhexadecanoyl)oxy]propyl (9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoate
> <ALOGPS_LOGP>
8.67
> <JCHEM_LOGP>
10.355706417666664
> <ALOGPS_LOGS>
-6.55
> <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>
185.59709999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.82e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-[(14-methylhexadecanoyl)oxy]propyl (9R,10R,12Z)-9,10-dihydroxyoctadec-12-enoate
> <JCHEM_VEBER_RULE>
0
$$$$