PE-NMe(16:1(9Z)/20:1(11Z))
Mrv1652309151723382D
53 52 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
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
20.3981 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6840 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9698 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2557 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5416 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8275 11.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1134 11.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7844 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7844 8.3036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0703 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3562 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6421 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9280 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2139 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4998 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7857 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0715 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3574 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6433 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8183 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1042 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3901 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6760 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9619 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2477 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5336 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8195 9.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1054 9.0750 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 16 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
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 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 1 0 0 0 0
25 26 2 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
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 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 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB13991
> <DATABASE_NAME>
YMDB
> <SMILES>
[H]C(COC(=O)CCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCNC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H80NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43-3)38-48-41(44)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h15,17-19,40,43H,4-14,16,20-39H2,1-3H3,(H,46,47)/b17-15-,19-18-
> <INCHI_KEY>
SFEVNKZRKNRWKG-FESQGUELSA-N
> <FORMULA>
C42H80NO8P
> <MOLECULAR_WEIGHT>
758.075
> <EXACT_MASS>
757.562155538
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
132
> <JCHEM_AVERAGE_POLARIZABILITY>
93.43659878849544
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-icos-11-enoyloxy]propoxy}[2-(methylamino)ethoxy]phosphinic acid
> <ALOGPS_LOGP>
8.94
> <JCHEM_LOGP>
11.72902885410723
> <ALOGPS_LOGS>
-7.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8561780131739214
> <JCHEM_PKA_STRONGEST_BASIC>
10.045225536699881
> <JCHEM_POLAR_SURFACE_AREA>
120.38999999999999
> <JCHEM_REFRACTIVITY>
216.4157
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.10e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(9Z)-hexadec-9-enoyloxy]-2-[(11Z)-icos-11-enoyloxy]propoxy(2-(methylamino)ethoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB13991
> <GENERIC_NAME>
PE-NMe(16:1(9Z)/20:1(11Z))
$$$$