Mrv0541 10101207442D
29 28 0 0 0 0 999 V2000
-2.8579 8.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 8.3822 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 9.0967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 7.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 9.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 10.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 10.8572 0.0000 C 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
2 4 2 0 0 0 0
2 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 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 2 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
28 29 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001571
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=O)OC(CO)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C21H41O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)28-20(18-22)19-27-29(24,25)26/h7-8,20,22H,2-6,9-19H2,1H3,(H2,24,25,26)/b8-7-
> <INCHI_KEY>
NNLVBQMHODHIDZ-FPLPWBNLSA-N
> <FORMULA>
C21H41O7P
> <MOLECULAR_WEIGHT>
436.5198
> <EXACT_MASS>
436.258990178
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
49.58596025014502
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
{3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propoxy}phosphonic acid
> <ALOGPS_LOGP>
4.68
> <JCHEM_LOGP>
5.485689521666666
> <ALOGPS_LOGS>
-5.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.345670795497991
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3198427043855574
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9837580757427844
> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002
> <JCHEM_REFRACTIVITY>
115.29899999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.73e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-[(11Z)-octadec-11-enoyloxy]propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21162
> <GENERIC_NAME>
2-octadec-11-enoyl-sn-glycerol 3-phosphate
$$$$