Lyso-PC(18:0/0:0)
Mrv1652307071619212D
35 34 0 0 1 0 999 V2000
23.3650 -6.5409 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.3650 -7.3659 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
24.1900 -6.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9045 -6.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6190 -6.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3335 -6.1284 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
27.0480 -5.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7460 -6.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9210 -5.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6626 -6.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3650 -5.7159 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.9481 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2336 -6.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5191 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8046 -6.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2336 -7.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0901 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0901 -5.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3760 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6619 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9477 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2336 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5194 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8053 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0911 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3770 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6629 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9488 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2346 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5205 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8063 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0922 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3780 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6639 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9498 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
10 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
14 15 1 0 0 0 0
15 17 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
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
33 34 1 0 0 0 0
34 35 1 0 0 0 0
M CHG 3 2 -1 6 1 11 -1
M END
> <DATABASE_ID>
MMDBc0045125
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=[O-])OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/q-1
> <INCHI_KEY>
HKTCLRPKWXOYDK-UHFFFAOYSA-N
> <FORMULA>
C26H54NO7P
> <MOLECULAR_WEIGHT>
523.692
> <EXACT_MASS>
523.364338661
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
89
> <JCHEM_AVERAGE_POLARIZABILITY>
62.291020411689246
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[2-({[2-hydroxy-3-(octadecanoyloxy)propoxy](-lambda3-oxidanidylidene)oxido-lambda5-phosphanyl}oxy)ethyl]trimethylazanium
> <ALOGPS_LOGP>
2.62
> <ALOGPS_LOGS>
-6.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_POLAR_SURFACE_AREA>
105.12
> <JCHEM_REFRACTIVITY>
151.4757
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.91e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[2-({[2-hydroxy-3-(octadecanoyloxy)propoxy](-lambda3-oxidanidylidene)oxido-lambda5-phosphanyl}oxy)ethyl]trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$