Mrv0541 05301214482D
49 48 0 0 0 0 999 V2000
-12.9789 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8854 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2645 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1710 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5500 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4565 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8355 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7420 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1211 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0275 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4066 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3131 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6921 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5986 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9776 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8841 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2632 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1697 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5487 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4552 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8342 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7407 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1198 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0262 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4053 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5973 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8828 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1684 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4539 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3105 -7.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3105 -7.1447 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8329 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 -5.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -7.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 -9.2072 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.8499 -9.2072 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.0249 -10.0322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 -7.1447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -8.3822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -9.2072 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -7.5572 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 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
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
37 35 1 0 0 0 0
37 36 1 0 0 0 0
38 33 1 0 0 0 0
39 34 1 0 0 0 0
40 38 2 0 0 0 0
41 39 2 0 0 0 0
45 35 1 0 0 0 0
45 38 1 0 0 0 0
46 36 1 0 0 0 0
37 47 1 6 0 0 0
47 39 1 0 0 0 0
48 42 1 0 0 0 0
48 43 1 0 0 0 0
48 44 2 0 0 0 0
48 46 1 0 0 0 0
37 49 1 6 0 0 0
M CHG 2 42 -1 43 -1
M END
> <DATABASE_ID>
MMDBc0030157
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/p-2/t37-/m1/s1
> <INCHI_KEY>
YFWHNAWEOZTIPI-DIPNUNPCSA-L
> <FORMULA>
C39H75O8P
> <MOLECULAR_WEIGHT>
702.9818
> <EXACT_MASS>
702.519955888
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
87.41461912359853
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-1-(octadecanoyloxy)-3-(phosphonatooxy)propan-2-yl octadecanoate
> <ALOGPS_LOGP>
9.12
> <JCHEM_LOGP>
13.657802410666667
> <ALOGPS_LOGS>
-7.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.343234649149876
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148
> <JCHEM_POLAR_SURFACE_AREA>
125.02000000000002
> <JCHEM_REFRACTIVITY>
194.73240000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.34e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-(octadecanoyloxy)-3-(phosphonatooxy)propan-2-yl octadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$