Mrv0541 02231222012D
51 50 0 0 1 0 999 V2000
17.2216 -8.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5164 -8.9077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8112 -8.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9268 -8.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1061 -8.9077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5164 -9.7220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6320 -8.5006 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.0391 -9.2058 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.2248 -7.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3371 -8.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0423 -8.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7475 -8.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4527 -8.5006 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.0455 -9.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1053 -7.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1578 -8.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2455 -8.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9600 -8.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6744 -8.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 -8.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1034 -8.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8179 -8.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5324 -8.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2469 -8.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9613 -8.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6758 -8.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3903 -8.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1047 -8.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8193 -8.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5337 -8.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2482 -8.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9627 -8.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6771 -8.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3916 -8.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3916 -7.6702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5137 -9.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2282 -10.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9427 -9.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6571 -10.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3716 -9.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0861 -10.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8006 -9.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5151 -10.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2295 -9.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9440 -10.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6585 -9.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3729 -10.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0875 -9.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8019 -10.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8019 -10.9595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1287 -9.4581 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
18 17 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 20 1 0 0 0 0
22 21 1 0 0 0 0
23 22 1 0 0 0 0
24 23 2 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 26 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
30 29 1 0 0 0 0
31 30 1 0 0 0 0
32 31 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 2 0 0 0 0
5 34 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 1 0 0 0 0
48 49 1 0 0 0 0
49 6 1 0 0 0 0
49 50 2 0 0 0 0
2 51 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB01907
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h16,18,38H,6-15,17,19-37H2,1-5H3/b18-16-/t38-/m1/s1
> <INCHI_KEY>
ZBQGASWGCNJQQT-WYRBGLKBSA-N
> <FORMULA>
C40H78NO8P
> <MOLECULAR_WEIGHT>
732.023
> <EXACT_MASS>
731.546504989
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
89.5858505454445
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)azanium
> <ALOGPS_LOGP>
5.25
> <JCHEM_LOGP>
7.751874722528251
> <ALOGPS_LOGS>
-7.47
> <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>
216.98170000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.65e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01907
> <GENERIC_NAME>
PC(18:1(11Z)/14:0)
> <SYNONYMS>
1-vaccenoyl-2-myristoyl-sn-glycero-3-phosphocholine; GPCho(18:1/14:0); GPCho(18:1n7/14:0); GPCho(32:1); Lecithin; PC(18:1/14:0); PC(18:1n7/14:0); PC(18:1w7/14:0); PC(32:1); Phosphatidylcholine(18:1/14:0); Phosphatidylcholine(18:1n7/14:0); Phosphatidylcholine(18:1w7/14:0); Phosphatidylcholine(32:1); GPCho(18:1w7/14:0)
$$$$