Mrv0541 10101207542D
48 47 0 0 0 0 999 V2000
26.2815 -14.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2815 -13.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5671 -13.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8526 -13.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5671 -12.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8526 -11.8737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8526 -11.0487 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.0276 -11.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6776 -11.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8526 -10.2237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5671 -9.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5671 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8526 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1381 -8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4237 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4237 -7.7487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7092 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9947 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2802 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5658 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8513 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1368 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4224 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7079 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9934 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2789 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5645 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1355 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4211 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.2815 -8.5737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.9960 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9960 -9.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.7105 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4249 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.1394 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.8539 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5684 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2828 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9973 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7118 -8.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4262 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4262 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7118 -7.3362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.7118 -6.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9973 -6.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.9973 -5.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.2828 -4.8612 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
3 4 1 0 0 0 0
3 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
7 9 2 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 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
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
12 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB002030
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C37H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)47-35(33-46-48(42,43)45-31-34(39)30-38)32-44-36(40)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,34-35,38-39H,3-12,14,16-33H2,1-2H3,(H,42,43)/b15-13-
> <INCHI_KEY>
XINYTKIWPKLZAT-SQFISAMPSA-N
> <FORMULA>
C37H71O10P
> <MOLECULAR_WEIGHT>
706.9274
> <EXACT_MASS>
706.478485004
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
84.73905707564921
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)({2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propoxy})phosphinic acid
> <ALOGPS_LOGP>
7.48
> <JCHEM_LOGP>
10.130561197666664
> <ALOGPS_LOGS>
-6.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.641245576372423
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633
> <JCHEM_POLAR_SURFACE_AREA>
148.82
> <JCHEM_REFRACTIVITY>
191.8245
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.60e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(2-[(9Z)-hexadec-9-enoyloxy]-3-(pentadecanoyloxy)propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21636
> <GENERIC_NAME>
PG(15:0/16:1)
$$$$