PC(P-16:0/P-16:0)
Mrv1652304052008232D
49 48 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
13.6357 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9215 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2074 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4932 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7791 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0649 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3508 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6367 -10.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9226 -10.1849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2084 -10.5980 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
3.6377 -10.1849 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
15.0461 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3319 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6178 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9036 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1895 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4754 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7613 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0471 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3330 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6188 -11.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9047 -11.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1905 -11.4109 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
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
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
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
34 35 2 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 1 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
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
FDB098856
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](CO\C=C/CCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)O\C=C/CCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H80NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44-38-40(39-47-48(42,43)46-37-34-41(3,4)5)45-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,35-36,40H,6-31,34,37-39H2,1-5H3/b35-32-,36-33-/t40-/m1/s1
> <INCHI_KEY>
VKQPPRFFLYKMPX-JIRBQVQQSA-N
> <FORMULA>
C40H80NO6P
> <MOLECULAR_WEIGHT>
702.055
> <EXACT_MASS>
701.572326298
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
128
> <JCHEM_AVERAGE_POLARIZABILITY>
88.38514037489401
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2,3-bis[(1Z)-hexadec-1-en-1-yloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
> <ALOGPS_LOGP>
6.11
> <JCHEM_LOGP>
8.899345661194918
> <ALOGPS_LOGS>
-7.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550790588734474
> <JCHEM_PKA_STRONGEST_BASIC>
-4.445743432967777
> <JCHEM_POLAR_SURFACE_AREA>
77.05
> <JCHEM_REFRACTIVITY>
216.54210000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.07e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(1Z)-hexadec-1-en-1-yloxy]propyl 2-(trimethylammonio)ethyl phosphate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB098856
> <GENERIC_NAME>
PC(P-16:0/P-16:0)
$$$$