Mrv0541 05311207232D
50 49 0 0 0 0 999 V2000
-12.2645 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0275 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5500 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3131 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8355 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5986 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1211 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8841 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4066 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1697 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6921 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4552 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9776 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7407 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2632 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5487 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8342 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0262 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1198 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4053 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5973 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8828 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1684 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4539 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4999 -10.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -9.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3105 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 -9.9217 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3105 -7.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8329 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 -11.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4999 -9.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 -5.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -7.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 -9.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -10.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 -7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8499 -9.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -9.2072 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 -10.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -7.5572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 14 1 0 0 0 0
19 17 1 0 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
34 30 1 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
35 33 1 0 0 0 0
36 28 1 0 0 0 0
37 29 1 0 0 0 0
38 30 1 0 0 0 0
34 39 1 6 0 0 0
40 36 2 0 0 0 0
41 37 2 0 0 0 0
44 32 1 0 0 0 0
44 36 1 0 0 0 0
45 31 1 0 0 0 0
46 33 1 0 0 0 0
35 47 1 6 0 0 0
47 37 1 0 0 0 0
48 42 1 0 0 0 0
48 43 2 0 0 0 0
48 45 1 0 0 0 0
48 46 1 0 0 0 0
34 49 1 6 0 0 0
35 50 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB001445
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C37H73O10P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-36(40)44-32-35(33-46-48(42,43)45-31-34(39)30-38)47-37(41)29-27-25-23-21-18-14-12-10-8-6-4-2/h34-35,38-39H,3-33H2,1-2H3,(H,42,43)/t34-,35+/m0/s1
> <INCHI_KEY>
CGKGOCDDWJEIFC-OIDHKYIRSA-N
> <FORMULA>
C37H73O10P
> <MOLECULAR_WEIGHT>
708.9433
> <EXACT_MASS>
708.494135068
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
85.20517305054702
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-(heptadecanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
7.59
> <JCHEM_LOGP>
10.492482854333332
> <ALOGPS_LOGS>
-6.66
> <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>
190.70790000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.55e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-(heptadecanoyloxy)-2-(tetradecanoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21029
> <GENERIC_NAME>
PG(14:0/17:0)
$$$$