Mrv0541 10101207442D
23 22 0 0 0 0 999 V2000
4.5671 5.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2816 4.6993 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.8691 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6941 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9961 4.2868 0.0000 O 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
7.4250 3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7105 3.0493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1395 4.6993 0.0000 O 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
8.8539 3.4618 0.0000 O 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
15.2842 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9987 4.2868 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
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001568
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCC(=O)OC(CO)COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)22-14(12-16)13-21-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)
> <INCHI_KEY>
LHCAWUYTNNOZLU-UHFFFAOYSA-N
> <FORMULA>
C15H31O7P
> <MOLECULAR_WEIGHT>
354.3762
> <EXACT_MASS>
354.180739858
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
38.33299219194827
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
[2-(dodecanoyloxy)-3-hydroxypropoxy]phosphonic acid
> <ALOGPS_LOGP>
2.46
> <JCHEM_LOGP>
3.180199188333334
> <ALOGPS_LOGS>
-3.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.345670795497991
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3198427043855574
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9837580757427844
> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002
> <JCHEM_REFRACTIVITY>
86.57639999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.90e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(dodecanoyloxy)-3-hydroxypropoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21159
> <GENERIC_NAME>
2-dodecanoyl-sn-glycerol 3-phosphate
$$$$