Mrv0541 08141218042D
34 33 0 0 0 0 999 V2000
8.4711 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1855 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9000 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6145 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3289 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0434 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7579 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4724 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1868 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9013 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6158 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3302 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0447 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7592 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4737 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1881 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9026 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7618 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0460 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3328 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4749 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0473 6.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4762 6.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.0473 7.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7605 4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6171 6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3164 5.4138 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
24.4914 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3315 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6184 6.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9039 6.1283 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
16 15 1 0 0 0 0
17 16 1 0 0 0 0
22 18 1 0 0 0 0
22 20 1 0 0 0 0
23 19 1 0 0 0 0
23 21 1 0 0 0 0
24 17 1 0 0 0 0
25 18 1 0 0 0 0
26 22 1 0 0 0 0
27 23 1 0 0 0 0
28 24 2 0 0 0 0
31 19 1 0 0 0 0
31 24 1 0 0 0 0
32 20 1 0 0 0 0
33 21 1 0 0 0 0
34 29 1 0 0 0 0
34 30 2 0 0 0 0
34 32 1 0 0 0 0
34 33 1 0 0 0 0
M CHG 1 29 -1
M END
> <DATABASE_ID>
M2MDB001534
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C24H49O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)31-19-23(27)21-33-34(29,30)32-20-22(26)18-25/h22-23,25-27H,2-21H2,1H3,(H,29,30)/p-1
> <INCHI_KEY>
HFJVKBVEKQHVTO-UHFFFAOYSA-M
> <FORMULA>
C24H48O9P
> <MOLECULAR_WEIGHT>
511.6063
> <EXACT_MASS>
511.303594646
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
58.45073121455766
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl octadecanoate
> <ALOGPS_LOGP>
4.40
> <JCHEM_LOGP>
4.905134947000001
> <ALOGPS_LOGS>
-5.42
> <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>
129.79779999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.02e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl octadecanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21125
> <GENERIC_NAME>
1-Acyl-sn-glycero-3-phosphoglycerol (N-C18:0)
$$$$