LysoPC(18:2(9Z,11Z)/0:0)
Mrv1652312141901132D
36 35 0 0 0 0 999 V2000
-3.8021 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 0.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2447 0.7720 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 0.0575 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0969 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -0.3555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -0.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 1.1846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1844 0.7721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 1.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 0.7721 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.2007 0.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2744 1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3277 0.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2263 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0827 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5110 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2251 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0501 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7642 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5892 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3034 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0175 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7316 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4457 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.1598 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.8740 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
7 9 1 1 0 0 0
6 1 1 0 0 0 0
2 8 1 0 0 0 0
7 10 1 6 0 0 0
1 18 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
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
11 3 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 2 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
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
M CHG 2 5 -1 14 1
M END
> <DATABASE_ID>
MMDBc0056525
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCC\C=C/C=C\CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C26H50NO7P/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/h10-13,25,28H,5-9,14-24H2,1-4H3/b11-10-,13-12-/t25-/m1/s1
> <INCHI_KEY>
AXFAVZQXPFQIEI-QKMAREPASA-N
> <FORMULA>
C26H50NO7P
> <MOLECULAR_WEIGHT>
519.66
> <EXACT_MASS>
519.332489952
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
85
> <JCHEM_AVERAGE_POLARIZABILITY>
60.59052957458442
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
2.25
> <JCHEM_LOGP>
1.358036493528255
> <ALOGPS_LOGS>
-6.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.655609236411614
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772
> <JCHEM_POLAR_SURFACE_AREA>
105.12
> <JCHEM_REFRACTIVITY>
153.7089
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.56e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-[(9Z,11Z)-octadeca-9,11-dienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$