PE-NMe2(10:0/18:1(9Z))
Mrv1652306231619152D
46 45 0 0 1 0 999 V2000
29.3976 11.9444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
29.4018 10.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3643 11.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6161 10.9919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1970 11.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.0560 10.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0595 10.8436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
32.0595 11.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.0893 10.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.8845 10.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.6839 11.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4494 10.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2016 11.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35.9964 10.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3976 9.6271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.1995 12.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9360 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9360 12.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2219 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5077 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7936 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0795 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3654 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6513 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9372 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2231 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5090 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5827 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5827 8.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.8686 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1545 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4404 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7262 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0121 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2980 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5839 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8698 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0448 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3307 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6166 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9025 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1883 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4742 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7601 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0460 9.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3319 9.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
3 4 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
15 28 1 0 0 0 0
17 18 2 0 0 0 0
17 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 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
28 29 2 0 0 0 0
28 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 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0045565
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(COC(=O)CCCCCCCCC)(COP(O)(=O)OCCN(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C35H68NO8P/c1-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36(3)4)31-41-34(37)27-25-23-21-12-10-8-6-2/h16-17,33H,5-15,18-32H2,1-4H3,(H,39,40)/b17-16-
> <INCHI_KEY>
VCBOWQPGIXPXRL-MSUUIHNZSA-N
> <FORMULA>
C35H68NO8P
> <MOLECULAR_WEIGHT>
661.902
> <EXACT_MASS>
661.468255152
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
113
> <JCHEM_AVERAGE_POLARIZABILITY>
79.67618817753525
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[3-(decanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy][2-(dimethylamino)ethoxy]phosphinic acid
> <ALOGPS_LOGP>
7.56
> <JCHEM_LOGP>
8.657805579515498
> <ALOGPS_LOGS>
-6.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8560611745950912
> <JCHEM_PKA_STRONGEST_BASIC>
9.086822072541375
> <JCHEM_POLAR_SURFACE_AREA>
111.6
> <JCHEM_REFRACTIVITY>
183.7858
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.30e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-(decanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propoxy(2-(dimethylamino)ethoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$