Mrv0541 08141218042D
28 27 0 0 0 0 999 V2000
4.7586 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6164 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3309 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0454 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7599 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4743 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1888 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9033 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7624 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0467 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3335 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4756 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0480 4.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7612 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6177 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4769 4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0480 5.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7612 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6177 4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3171 3.2704 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
16.4921 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3322 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6190 4.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1901 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9046 3.9849 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
16 12 1 0 0 0 0
16 14 1 0 0 0 0
17 13 1 0 0 0 0
17 15 1 0 0 0 0
18 11 1 0 0 0 0
19 12 1 0 0 0 0
20 16 1 0 0 0 0
21 17 1 0 0 0 0
22 18 2 0 0 0 0
25 13 1 0 0 0 0
25 18 1 0 0 0 0
26 14 1 0 0 0 0
27 15 1 0 0 0 0
28 23 1 0 0 0 0
28 24 2 0 0 0 0
28 26 1 0 0 0 0
28 27 1 0 0 0 0
M CHG 1 23 -1
M END
> <DATABASE_ID>
M2MDB001555
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C18H37O9P/c1-2-3-4-5-6-7-8-9-10-11-18(22)25-13-17(21)15-27-28(23,24)26-14-16(20)12-19/h16-17,19-21H,2-15H2,1H3,(H,23,24)/p-1
> <INCHI_KEY>
IACXMECMZISNLR-UHFFFAOYSA-M
> <FORMULA>
C18H36O9P
> <MOLECULAR_WEIGHT>
427.4468
> <EXACT_MASS>
427.209694262
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
45.730510904610114
> <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 dodecanoate
> <ALOGPS_LOGP>
1.98
> <JCHEM_LOGP>
2.237722957000001
> <ALOGPS_LOGS>
-2.85
> <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>
102.19179999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.34e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-hydroxypropyl dodecanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21146
> <GENERIC_NAME>
2-Acyl-sn-glycero-3-phosphoglycerol (n-C12:0)
$$$$