Mrv0541 08141218042D
32 31 0 0 0 0 999 V2000
7.2336 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9480 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6625 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3770 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0914 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8059 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5204 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2349 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9493 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6638 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3783 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0927 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8072 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5217 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2362 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0953 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3796 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6664 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8085 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.3809 5.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0940 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9506 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8098 5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3809 6.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0940 4.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9506 6.2388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6499 4.6993 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.8249 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6651 5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9519 5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5230 5.0013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2374 5.4138 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
14 13 1 0 0 0 0
15 14 1 0 0 0 0
20 16 1 0 0 0 0
20 18 1 0 0 0 0
21 17 1 0 0 0 0
21 19 1 0 0 0 0
22 15 1 0 0 0 0
23 16 1 0 0 0 0
24 20 1 0 0 0 0
25 21 1 0 0 0 0
26 22 2 0 0 0 0
29 17 1 0 0 0 0
29 22 1 0 0 0 0
30 18 1 0 0 0 0
31 19 1 0 0 0 0
32 27 1 0 0 0 0
32 28 2 0 0 0 0
32 30 1 0 0 0 0
32 31 1 0 0 0 0
M CHG 1 27 -1
M END
> <DATABASE_ID>
M2MDB001532
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/p-1
> <INCHI_KEY>
BVJSKAUUFXBDOB-UHFFFAOYSA-M
> <FORMULA>
C22H44O9P
> <MOLECULAR_WEIGHT>
483.5531
> <EXACT_MASS>
483.272294518
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
54.168252903148904
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl hexadecanoate
> <ALOGPS_LOGP>
3.57
> <JCHEM_LOGP>
4.015997617000001
> <ALOGPS_LOGS>
-5.18
> <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>
120.59579999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lysophosphatidylglycerol
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21123
> <GENERIC_NAME>
1-Acyl-sn-glycero-3-phosphoglycerol (N-C16:0)
$$$$