Mrv0541 02231222312D
53 52 0 0 0 0 999 V2000
23.0278 -7.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3226 -8.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6174 -7.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7331 -8.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9122 -8.1128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3226 -8.9272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4383 -7.7057 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.8455 -8.4108 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
24.0312 -7.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1435 -7.2984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8487 -7.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5540 -7.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2592 -7.7057 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
26.8520 -8.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9119 -6.8530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9645 -8.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6215 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3360 -8.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0506 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7651 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4796 -8.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1942 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9087 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6233 -8.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3377 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0523 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7668 -8.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4813 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1959 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9104 -8.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6249 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3395 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0540 -8.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7685 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4831 -8.1128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1976 -7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1976 -6.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6054 -9.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8884 -9.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1713 -8.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4541 -9.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7371 -8.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0199 -9.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3028 -8.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5971 -9.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8800 -8.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1629 -9.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4458 -8.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7287 -9.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0116 -8.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2944 -9.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5774 -8.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8599 -9.3351 0.0000 C 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 0 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 2 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 5 1 0 0 0 0
36 37 2 0 0 0 0
39 38 2 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
6 38 1 0 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB02144
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCC\C=C/OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C44H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)50-41-43(42-52-53(47,48)51-40-38-45(3,4)5)49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,36,39,43H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,39-36-
> <INCHI_KEY>
RPGDUWQZQBHLNS-XRTCNQNWSA-N
> <FORMULA>
C44H78NO7P
> <MOLECULAR_WEIGHT>
764.0664
> <EXACT_MASS>
763.551590367
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
91.96573281045525
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[2-({2-[(1Z)-hexadec-1-en-1-yloxy]-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]propyl phosphonato}oxy)ethyl]trimethylazanium
> <ALOGPS_LOGP>
5.99
> <JCHEM_LOGP>
8.475237396861585
> <ALOGPS_LOGS>
-7.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802403805
> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862757927944
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
240.19060000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.96e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB02144
> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-16:0)
> <SYNONYMS>
1-eicosapentaenoyl-2-(1-enyl-palmitoyl)-sn-glycero-3-phosphocholine; GPCho(20:5/16:0); GPCho(20:5n3/16:0); GPCho(20:5w3/16:0); GPCho(36:5); Lecithin; PC(20:5/16:0); PC(20:5n3/16:0); PC(20:5w3/16:0); PC(36:5); Phosphatidylcholine(20:5n3/16:0); Phosphatidylcholine(20:5w3/16:0); Phosphatidylcholine(36:5); Phosphatidylcholine(20:5/16:0)
$$$$