Mrv0541 02241201082D
53 52 0 0 1 0 999 V2000
20.8376 -10.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1625 -10.4610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4874 -10.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5127 -10.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8122 -10.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6357 -11.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1878 -10.0712 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.7981 -9.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5776 -10.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8629 -9.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5380 -10.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2132 -9.6814 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.8883 -10.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7502 -11.2703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.5261 -9.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7895 -8.9965 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.6011 -8.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3807 -10.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0952 -10.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8097 -10.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5241 -10.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2386 -10.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9531 -10.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6675 -10.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3820 -10.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0965 -10.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8109 -10.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5254 -10.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2399 -10.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9543 -10.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6688 -10.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3833 -10.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0977 -10.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0977 -9.2235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7751 -11.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4896 -11.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2040 -11.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9185 -11.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6330 -11.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3475 -11.2406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0620 -11.6531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7765 -11.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4909 -11.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2054 -11.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9199 -11.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6343 -11.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3489 -11.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0633 -11.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7778 -11.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4923 -11.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2067 -11.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9212 -11.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9212 -12.4781 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 5 1 0 0 0 0
33 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 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 2 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 2 0 0 0 0
6 52 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000798
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13-16,37-38,41-42H,3-12,17-36H2,1-2H3,(H,45,46)/b15-13-,16-14-/t37-,38+/m0/s1
> <INCHI_KEY>
KSRFAXYFDXHNDB-GFJSAGKOSA-N
> <FORMULA>
C40H75O10P
> <MOLECULAR_WEIGHT>
746.9913
> <EXACT_MASS>
746.509785132
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
88.78522299043132
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.01
> <JCHEM_LOGP>
11.102345536
> <ALOGPS_LOGS>
-6.85
> <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>
206.74410000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB10616
> <GENERIC_NAME>
PG(18:1(11Z)/16:1(9Z))
$$$$