Mrv0541 02251207172D
29 28 0 0 0 0 999 V2000
3.6154 4.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 3.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6246 3.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4265 2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6338 2.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 1.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6430 1.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4449 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4357 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -2.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4449 -2.2555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2467 -3.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8412 -3.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6430 -4.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0301 -4.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6246 -5.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 -5.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0117 -5.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8044 -5.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0025 -4.6581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3988 -6.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1915 -5.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7859 -6.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5786 -6.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3896 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1823 -4.7725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 4 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
12 11 1 4 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 14 1 4 0 0 0
15 16 2 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 2 0 0 0 0
22 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 0 0 0 0
28 29 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028267
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)CO
> <INCHI_IDENTIFIER>
InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-24(22-26)23-27/h6-7,9-10,12-13,15-16,24,26-27H,2-5,8,11,14,17-23H2,1H3
> <INCHI_KEY>
DVYDCUGIJCYIQN-UHFFFAOYSA-N
> <FORMULA>
C25H42O4
> <MOLECULAR_WEIGHT>
406.5986
> <EXACT_MASS>
406.308309832
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
49.64571345186329
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-yl docosa-7,10,13,16-tetraenoate
> <ALOGPS_LOGP>
6.25
> <JCHEM_LOGP>
6.301765243
> <ALOGPS_LOGS>
-5.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.979619369539542
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.27837284355358
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9827691981262383
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
126.17989999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.64e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxypropan-2-yl docosa-7,10,13,16-tetraenoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028267
> <GENERIC_NAME>
MG(0:0/22:4(7Z,10Z,13Z,16Z)/0:0)
$$$$