Mrv0541 05311207182D
55 54 0 0 0 0 999 V2000
-13.8039 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0604 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0895 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3460 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3750 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6315 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6605 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9170 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9461 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2025 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2316 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4881 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5171 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7736 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8026 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0591 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0882 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3447 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3737 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6592 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6302 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9448 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2303 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9157 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5158 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2012 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8013 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4868 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0869 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3724 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6579 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 11.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6769 10.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 8.3822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1481 10.3342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1999 7.5572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9435 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1481 11.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5606 9.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9435 6.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6289 8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 9.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 10.4447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2290 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0894 9.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 8.7947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9144 9.6197 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 11.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 7.9697 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 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 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 22 1 0 0 0 0
24 21 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
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
39 35 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
40 38 1 0 0 0 0
41 33 1 0 0 0 0
42 34 1 0 0 0 0
43 35 1 0 0 0 0
39 44 1 6 0 0 0
45 41 2 0 0 0 0
46 42 2 0 0 0 0
49 37 1 0 0 0 0
49 41 1 0 0 0 0
50 36 1 0 0 0 0
51 38 1 0 0 0 0
40 52 1 1 0 0 0
52 42 1 0 0 0 0
53 47 1 0 0 0 0
53 48 2 0 0 0 0
53 50 1 0 0 0 0
53 51 1 0 0 0 0
39 54 1 6 0 0 0
40 55 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001503
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H83O10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h39-40,43-44H,3-38H2,1-2H3,(H,47,48)/t39-,40+/m0/s1
> <INCHI_KEY>
OBCQBHSYJXRZTI-IOLBBIBUSA-N
> <FORMULA>
C42H83O10P
> <MOLECULAR_WEIGHT>
779.0762
> <EXACT_MASS>
778.572385388
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
97.28658180167969
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-(heptadecanoyloxy)-3-(nonadecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.61
> <JCHEM_LOGP>
12.715326179333335
> <ALOGPS_LOGS>
-7.03
> <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>
213.71290000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.31e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-(heptadecanoyloxy)-3-(nonadecanoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21087
> <GENERIC_NAME>
PG(17:0/19:0)
$$$$