Mrv0541 02231222302D
59 58 0 0 1 0 999 V2000
24.7744 -7.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0691 -7.6800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.3640 -7.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4795 -7.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6588 -7.6800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.0691 -8.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1847 -7.2729 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
26.5918 -7.9781 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
25.7776 -6.5677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.8898 -6.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5950 -7.2729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3002 -6.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.0054 -7.2729 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
28.5982 -7.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.6580 -6.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7106 -7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3692 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0837 -7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7982 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5126 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2271 -7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9416 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6561 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3706 -7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0850 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7995 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5140 -7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2285 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9430 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6575 -7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3719 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0864 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8009 -7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5153 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2298 -7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9443 -7.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9443 -6.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7796 -8.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4941 -8.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2086 -8.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9230 -8.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6375 -8.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3520 -8.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0664 -8.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7810 -8.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4954 -8.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2099 -8.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9244 -8.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6388 -8.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3533 -8.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0678 -8.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7823 -8.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4968 -8.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2113 -8.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9257 -8.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6402 -8.4943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3547 -8.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3547 -9.7318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9270 -8.4760 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 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
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 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 6 1 0 0 0 0
57 58 2 0 0 0 0
2 59 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB02143
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@]([H])(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/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,32,34,46H,6-7,9,11-13,15,17-19,21,23-25,27,29-31,33,35-45H2,1-5H3/b10-8-,16-14-,22-20-,28-26-,34-32-/t46-/m1/s1
> <INCHI_KEY>
SFESOYFQZQJCOY-FXYWPAEZSA-N
> <FORMULA>
C48H86NO8P
> <MOLECULAR_WEIGHT>
836.1721
> <EXACT_MASS>
835.609105245
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
101.09555682767025
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-(icosanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.34
> <JCHEM_LOGP>
9.860737415861585
> <ALOGPS_LOGS>
-7.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064467632
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744219009617095
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
258.25610000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.73e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB02143
> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/20:0)
> <SYNONYMS>
1-eicosapentaenoyl-2-arachidonyl-sn-glycero-3-phosphocholine; GPCho(20:5/20:0); GPCho(20:5n3/20:0); GPCho(20:5w3/20:0); GPCho(40:5); Lecithin; PC(20:5/20:0); PC(20:5n3/20:0); PC(20:5w3/20:0); PC(40:5); Phosphatidylcholine(20:5/20:0); Phosphatidylcholine(20:5n3/20:0); Phosphatidylcholine(40:5); Phosphatidylcholine(20:5w3/20:0)
$$$$