Mrv0541 05311207192D
53 52 0 0 0 0 999 V2000
13.6775 -4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6145 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9631 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9000 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2486 -4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5341 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4711 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8197 -4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7566 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1052 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0421 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3907 -4.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3276 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6762 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6762 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9618 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2473 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6132 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5328 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8987 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8184 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1842 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1039 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3894 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 -9.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 -8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8171 -6.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 -8.9052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8171 -6.1283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3263 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 -6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5940 -10.3342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0065 -8.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3263 -4.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 -6.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7065 -8.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 -9.0158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6119 -6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3565 -8.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 -7.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 -5.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 -8.1908 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.3907 -3.6533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9618 -4.4783 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1815 -9.6197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1026 -6.5408 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 2 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
19 14 1 0 0 0 0
20 18 1 0 0 0 0
21 19 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
30 28 1 0 0 0 0
35 31 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
36 34 1 0 0 0 0
37 29 1 0 0 0 0
38 30 1 0 0 0 0
39 31 1 0 0 0 0
35 40 1 6 0 0 0
41 37 2 0 0 0 0
42 38 2 0 0 0 0
45 33 1 0 0 0 0
45 37 1 0 0 0 0
46 32 1 0 0 0 0
47 34 1 0 0 0 0
36 48 1 6 0 0 0
48 38 1 0 0 0 0
49 43 1 0 0 0 0
49 44 2 0 0 0 0
49 46 1 0 0 0 0
49 47 1 0 0 0 0
50 13 1 0 0 0 0
51 15 1 0 0 0 0
35 52 1 6 0 0 0
36 53 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB001501
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]\C(CCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C38H73O10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-19-14-12-10-8-6-4-2/h13,15,35-36,39-40H,3-12,14,16-34H2,1-2H3,(H,43,44)/b15-13-/t35-,36+/m0/s1
> <INCHI_KEY>
JPANMUPDJJASKM-BWTMDTOGSA-N
> <FORMULA>
C38H73O10P
> <MOLECULAR_WEIGHT>
720.954
> <EXACT_MASS>
720.494135068
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
84.62551169418808
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(tetradecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
7.72
> <JCHEM_LOGP>
10.575129862666666
> <ALOGPS_LOGS>
-6.73
> <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>
196.42550000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.35e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-[(11Z)-octadec-11-enoyloxy]-3-(tetradecanoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21085
> <GENERIC_NAME>
PG(18:1(11Z)/14:0)
$$$$