Lyso-PE(16:0/0:0)
Mrv1652307071619212D
30 29 0 0 1 0 999 V2000
16.9770 0.6882 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
16.2625 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5480 0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8335 0.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0238 0.2597 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.2207 0.2753 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.0257 1.0849 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.0238 -0.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5533 0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8388 0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1243 0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4098 0.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8388 -0.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1243 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1243 -1.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4102 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6960 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9819 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2678 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5536 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8395 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1253 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4112 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6970 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9829 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5547 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8405 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4122 -0.4767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 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
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 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 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
M CHG 3 1 1 6 -1 7 -1
M END
> <DATABASE_ID>
MMDBc0045131
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CO)C[O-]P([O-])(=O)OCC[NH3+]
> <INCHI_IDENTIFIER>
InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/q-1
> <INCHI_KEY>
HAGSDRUIZRCVCJ-UHFFFAOYSA-N
> <FORMULA>
C21H44NO7P
> <MOLECULAR_WEIGHT>
453.557
> <EXACT_MASS>
453.286088339
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
52.010618401768866
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2-azaniumylethyl phosphono)oxido]-3-hydroxypropan-2-yl hexadecanoate
> <ALOGPS_LOGP>
2.27
> <ALOGPS_LOGS>
-5.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_POLAR_SURFACE_AREA>
132.76000000000002
> <JCHEM_REFRACTIVITY>
127.5836
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-(2-ammonioethyl phosphonooxido)-3-hydroxypropan-2-yl hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$