Mrv0541 02231221482D
49 48 0 0 1 0 999 V2000
17.5762 -10.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8617 -10.5621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.1472 -10.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2907 -10.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4327 -10.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8617 -11.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0051 -10.1496 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.4176 -10.8641 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.5926 -9.4352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7196 -9.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4341 -10.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1485 -9.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8630 -10.1496 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.4505 -10.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4622 -9.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5775 -10.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4300 -10.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1446 -10.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8590 -10.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5735 -10.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2880 -10.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0024 -10.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7169 -10.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4314 -10.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1459 -10.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8604 -10.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5748 -10.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2893 -10.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0038 -10.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7183 -10.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7183 -9.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4393 -11.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1540 -11.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8686 -11.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5832 -11.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2978 -11.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0124 -11.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7270 -11.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4416 -11.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1506 -11.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8595 -11.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5740 -11.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2886 -11.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0033 -11.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7179 -11.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4325 -11.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1471 -11.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1471 -12.6179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7475 -11.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
1 4 1 0 0 0 0
3 5 1 0 0 0 0
2 6 1 6 0 0 0
4 7 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
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
30 5 1 0 0 0 0
30 31 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
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 2 0 0 0 0
47 6 1 0 0 0 0
2 49 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB01176
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C38H76NO8P/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-20-17-15-13-11-9-7-2/h36H,6-35H2,1-5H3/t36-/m1/s1
> <INCHI_KEY>
RFVFQQWKPSOBED-PSXMRANNSA-N
> <FORMULA>
C38H76NO8P
> <MOLECULAR_WEIGHT>
705.9857
> <EXACT_MASS>
705.530854925
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
87.03501408449183
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(hexadecanoyloxy)-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
4.95
> <JCHEM_LOGP>
7.224659049194919
> <ALOGPS_LOGS>
-7.35
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
206.66310000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.39e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01176
> <GENERIC_NAME>
PC(14:0/16:0)
> <SYNONYMS>
1-myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine; 1,2-Diacyl-sn-glycero-3-phosphocholine; 3-O-sn-Phosphatidyl-L-serine; 3-sn-Phosphatidylcholine; Choline phosphatide; GPCho(14:0/16:0); GPCho(30:0); Lecithin; Lecithins; O3-Phosphatidyl-L-serine; PC(14:0/16:0); PC(30:0); Phosphatidyl-L-serine; phosphatidyl-L-serines; Phosphatidyl-N-trimethylethanolamine; Phosphatidylcholine; Phosphatidylcholine(14:0/16:0); Phosphatidylcholine(30:0)
$$$$