Mrv0541 02251207452D
28 27 0 0 1 0 999 V2000
-4.1467 -4.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1467 -4.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 -3.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 -2.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 -2.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 -1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 -0.3316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5691 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 1.3184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2849 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.9684 0.0000 H 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 2 0 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 1 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
24 28 1 6 0 0 0
M END
> <DATABASE_ID>
FDB028291
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(CO)COC(=O)CCCC=CCC=CCC=CCC=CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/t22-/m0/s1
> <INCHI_KEY>
DCPCOKIYJYGMDN-QFIPXVFZSA-N
> <FORMULA>
C23H38O4
> <MOLECULAR_WEIGHT>
378.5454
> <EXACT_MASS>
378.277009704
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
45.43645713881151
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S)-2,3-dihydroxypropyl icosa-5,8,11,14-tetraenoate
> <ALOGPS_LOGP>
5.66
> <JCHEM_LOGP>
5.412627913000001
> <ALOGPS_LOGS>
-5.49
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.561713304155653
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245763933279
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9686843369745937
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
116.97789999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.22e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropyl icosa-5,8,11,14-tetraenoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028291
> <GENERIC_NAME>
MG(20:4(5Z,8Z,11Z,14Z)/0:0/0:0)
$$$$