PC(15:1(11Z)/20:1(13Z))
Mrv1652307071619282D
54 53 0 0 1 0 999 V2000
17.2908 -10.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5855 -10.5973 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8804 -10.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9959 -10.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1752 -10.5973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5855 -11.4116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7012 -10.1901 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.1084 -10.8954 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.2941 -9.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4063 -9.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1115 -10.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8167 -9.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5219 -10.1901 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.1147 -10.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1746 -9.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2272 -10.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3747 -11.1477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4607 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4607 -9.4134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7465 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0324 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3182 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6041 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8899 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1758 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4617 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7476 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0334 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3193 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4942 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7801 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0660 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3518 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8711 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8711 -12.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1570 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4428 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7287 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0145 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3004 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5863 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8721 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1580 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4439 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7297 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0156 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3014 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4764 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7623 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0481 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3340 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1916 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 1 0 0 0
3 2 1 0 0 0 0
3 5 1 0 0 0 0
4 7 1 0 0 0 0
5 18 1 0 0 0 0
6 34 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 15 1 0 0 0 0
13 16 1 0 0 0 0
18 19 2 0 0 0 0
18 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
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 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
34 35 2 0 0 0 0
34 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 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 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
53 54 1 0 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB13661
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h11,13,16,18,41H,6-10,12,14-15,17,19-40H2,1-5H3/b13-11-,18-16-/t41-/m1/s1
> <INCHI_KEY>
JWAHEUHRWJEQFQ-UHAAWVJPSA-N
> <FORMULA>
C43H82NO8P
> <MOLECULAR_WEIGHT>
772.102
> <EXACT_MASS>
771.577805602
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
93.75998453386359
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(11Z)-pentadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.61
> <JCHEM_LOGP>
8.723659060861587
> <ALOGPS_LOGS>
-7.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
231.90130000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.40e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(11Z)-pentadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB13661
> <GENERIC_NAME>
PC(15:1(11Z)/20:1(13Z))
$$$$