Lyso-PC(20:4(5Z,8Z,11Z,14Z)/0:0)
Mrv1652307071619212D
37 36 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
15.4085 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6944 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9803 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1553 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4411 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7270 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9019 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1878 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4737 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6487 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9345 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2204 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5062 -6.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7921 -6.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 -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 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 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
36 37 1 0 0 0 0
M CHG 3 2 -1 6 1 11 -1
M END
> <DATABASE_ID>
MMDBc0045128
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(O)COP([O-])(=[O-])OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)34-25-27(30)26-36-37(32,33)35-24-23-29(2,3)4/h9-10,12-13,15-16,18-19,27,30H,5-8,11,14,17,20-26H2,1-4H3/q-1/b10-9-,13-12-,16-15-,19-18-
> <INCHI_KEY>
ZKEKFNTYBOQOFQ-SNPVRQPZSA-N
> <FORMULA>
C28H50NO7P
> <MOLECULAR_WEIGHT>
543.682
> <EXACT_MASS>
543.333038532
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
87
> <JCHEM_AVERAGE_POLARIZABILITY>
61.43081641736893
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{2-[({2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy}(-lambda3-oxidanidylidene)oxido-lambda5-phosphanyl)oxy]ethyl}trimethylazanium
> <ALOGPS_LOGP>
2.74
> <ALOGPS_LOGS>
-6.32
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_POLAR_SURFACE_AREA>
105.12
> <JCHEM_REFRACTIVITY>
165.1441
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.95e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{2-[({2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propoxy}(-lambda3-oxidanidylidene)oxido-lambda5-phosphanyl)oxy]ethyl}trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$