Mrv0541 08141218042D
30 29 0 0 0 0 999 V2000
5.9961 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8539 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5684 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2829 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9974 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7118 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4263 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1408 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8552 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5697 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4289 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7131 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9999 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1421 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 5.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1434 5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7144 5.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4276 3.4618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2842 5.5243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9835 3.9849 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.1585 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2855 5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8565 4.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5710 4.6993 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
18 14 1 0 0 0 0
18 16 1 0 0 0 0
19 15 1 0 0 0 0
19 17 1 0 0 0 0
20 13 1 0 0 0 0
21 14 1 0 0 0 0
22 18 1 0 0 0 0
23 19 1 0 0 0 0
24 20 2 0 0 0 0
27 15 1 0 0 0 0
27 20 1 0 0 0 0
28 16 1 0 0 0 0
29 17 1 0 0 0 0
30 25 1 0 0 0 0
30 26 2 0 0 0 0
30 28 1 0 0 0 0
30 29 1 0 0 0 0
M CHG 1 25 -1
M END
> <DATABASE_ID>
M2MDB001530
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/p-1
> <INCHI_KEY>
LUTDZDAPSDZVAL-UHFFFAOYSA-M
> <FORMULA>
C20H40O9P
> <MOLECULAR_WEIGHT>
455.5
> <EXACT_MASS>
455.24099439
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
49.96648842272718
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl tetradecanoate
> <ALOGPS_LOGP>
2.75
> <JCHEM_LOGP>
3.1268602870000004
> <ALOGPS_LOGS>
-4.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.347338041770165
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8910572097593832
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483553
> <JCHEM_POLAR_SURFACE_AREA>
145.57999999999998
> <JCHEM_REFRACTIVITY>
111.39379999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.65e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl tetradecanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21121
> <GENERIC_NAME>
1-Acyl-sn-glycero-3-phosphoglycerol (N-C14:0)
$$$$