Mrv0541 02241201112D
55 54 0 0 1 0 999 V2000
20.8670 -9.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1920 -9.9405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.5168 -9.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5422 -9.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8417 -9.9405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6651 -10.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2173 -9.5507 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.8275 -8.8755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6071 -10.2258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8924 -9.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5675 -9.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2426 -9.1609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.9178 -9.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7797 -10.7498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5556 -9.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8190 -8.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.6306 -8.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9811 -9.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6956 -9.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4101 -9.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1245 -9.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8390 -9.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5535 -9.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2680 -9.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9825 -9.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6969 -9.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4114 -9.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1259 -9.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8403 -9.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5549 -9.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2693 -9.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9838 -9.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6983 -9.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4127 -9.9405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1272 -9.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1272 -8.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8046 -10.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5190 -11.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2335 -10.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9480 -11.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6624 -10.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3770 -11.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0914 -10.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8059 -11.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5204 -10.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2349 -11.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9493 -10.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6638 -11.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3783 -10.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0928 -11.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8073 -10.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5217 -11.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2362 -10.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9507 -11.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9507 -11.9576 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 1 0 0 0 0
26 25 1 0 0 0 0
27 26 2 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 1 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>
M2MDB006390
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H81O10P/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/h17,19,39-40,43-44H,3-16,18,20-38H2,1-2H3,(H,47,48)/b19-17-/t39-,40+/m0/s1
> <INCHI_KEY>
URDBSUCIYKJPCG-INSSKLQOSA-N
> <FORMULA>
C42H81O10P
> <MOLECULAR_WEIGHT>
777.0603
> <EXACT_MASS>
776.556735324
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
94.09871232328666
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.58
> <JCHEM_LOGP>
12.353404522666665
> <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>
214.82950000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.43e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-[(9Z)-octadec-9-enoyloxy]-2-(octadecanoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24273
> <GENERIC_NAME>
PG(18:0/18:1(9Z))
$$$$