Mrv0541 02241201102D
55 54 0 0 1 0 999 V2000
20.1304 -9.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4553 -9.9110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.7802 -9.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8056 -9.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1051 -9.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9285 -10.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4806 -9.5213 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.0909 -8.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8705 -10.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1558 -9.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8309 -9.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5060 -9.1315 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.1812 -9.5213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0431 -10.7203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.8190 -9.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0823 -8.4465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.8940 -8.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2445 -9.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9590 -9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6734 -9.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3879 -9.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1024 -9.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8169 -9.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5314 -9.4985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2458 -9.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9603 -9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6748 -9.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3893 -9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1037 -9.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8183 -9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5327 -9.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2472 -9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9617 -9.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6761 -9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3906 -9.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3906 -8.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 -11.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7824 -10.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4969 -11.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2114 -10.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9258 -11.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6404 -10.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3548 -11.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0693 -10.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7838 -11.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4982 -11.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2127 -10.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9272 -11.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6417 -10.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3562 -11.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0706 -10.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7851 -11.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4996 -10.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2141 -11.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2141 -11.9281 0.0000 O 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 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
7 4 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
2 14 1 1 0 0 0
13 15 1 0 0 0 0
12 16 1 6 0 0 0
12 17 1 1 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 1 0 0 0 0
25 24 2 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
5 35 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 2 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
54 53 1 0 0 0 0
55 54 2 0 0 0 0
6 54 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006397
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,39-40,43-44H,3-12,14,16-17,19,21-38H2,1-2H3,(H,47,48)/b15-13-,20-18-/t39-,40+/m0/s1
> <INCHI_KEY>
MANUXINXZIXGSR-ZRXIRQNBSA-N
> <FORMULA>
C42H79O10P
> <MOLECULAR_WEIGHT>
775.0444
> <EXACT_MASS>
774.54108526
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
93.41756446740222
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.46
> <JCHEM_LOGP>
11.991482866
> <ALOGPS_LOGS>
-6.96
> <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>
148.82000000000002
> <JCHEM_REFRACTIVITY>
215.94610000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.44e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24280
> <GENERIC_NAME>
PG(18:1(9Z)/18:1(11Z))
$$$$