Mrv0541 02271200292D
26 25 0 0 0 0 999 V2000
4.1637 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8782 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5927 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3072 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0216 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7361 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4506 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1651 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8796 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5940 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3085 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0230 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7374 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4519 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1664 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8809 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5954 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3098 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0243 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7388 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4532 -9.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1677 -9.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8822 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1677 -10.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5967 -9.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8822 -10.6979 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
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 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
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
M END
> <DATABASE_ID>
FDB029627
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCOC(CO)CO
> <INCHI_IDENTIFIER>
InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15-
> <INCHI_KEY>
CUJUUWXZAQHCNC-DOFZRALJSA-N
> <FORMULA>
C23H40O3
> <MOLECULAR_WEIGHT>
364.5619
> <EXACT_MASS>
364.297745146
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
45.15298518630716
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yloxy]propane-1,3-diol
> <ALOGPS_LOGP>
6.13
> <JCHEM_LOGP>
5.793423509
> <ALOGPS_LOGS>
-5.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.00367922115326
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.302551969678213
> <JCHEM_PKA_STRONGEST_BASIC>
-2.972193248359324
> <JCHEM_POLAR_SURFACE_AREA>
49.69
> <JCHEM_REFRACTIVITY>
117.2233
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.75e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-arachidonyl-glycerol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029627
> <GENERIC_NAME>
2-Arachidonyl glycerol ether
$$$$