Mrv0541 07301213292D
23 22 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
14.0467 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
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
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
17.6190 4.3974 0.0000 O 0 5 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
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
14 12 1 0 0 0 0
14 13 1 0 0 0 0
15 11 1 0 0 0 0
16 14 1 0 0 0 0
17 15 2 0 0 0 0
21 12 1 0 0 0 0
21 15 1 0 0 0 0
22 13 1 0 0 0 0
23 18 1 0 0 0 0
23 19 1 0 0 0 0
23 20 2 0 0 0 0
23 22 1 0 0 0 0
M CHG 2 18 -1 19 -1
M END
> <DATABASE_ID>
M2MDB001536
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCC(=O)OCC(O)COP([O-])([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)/p-2
> <INCHI_KEY>
STTKJLVEXMKLNA-UHFFFAOYSA-L
> <FORMULA>
C15H29O7P
> <MOLECULAR_WEIGHT>
352.3603
> <EXACT_MASS>
352.165089794
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
37.83302427880672
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-hydroxy-3-(phosphonatooxy)propyl dodecanoate
> <ALOGPS_LOGP>
3.18
> <JCHEM_LOGP>
3.180199188333334
> <ALOGPS_LOGS>
-2.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.531115837556444
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880556
> <JCHEM_POLAR_SURFACE_AREA>
118.95000000000002
> <JCHEM_REFRACTIVITY>
84.33299999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.04e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(phosphonatooxy)propyl dodecanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21127
> <GENERIC_NAME>
1-Dodecanoyl-sn-glycerol 3-phosphate
$$$$