Mrv0541 02231222312D
55 54 0 0 0 0 999 V2000
25.1771 -8.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4718 -8.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7667 -8.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8822 -8.5639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0615 -8.5639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4718 -9.3782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5874 -8.1568 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
26.9946 -8.8620 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
26.1803 -7.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.2925 -7.7497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.9977 -8.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7029 -7.7497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4081 -8.1568 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
29.0009 -8.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0607 -7.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1133 -8.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7719 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4864 -8.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2009 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9153 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6298 -8.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3443 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0588 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7733 -8.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4878 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2022 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9167 -8.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6312 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3457 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0602 -8.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7746 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4891 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2036 -8.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9180 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6325 -8.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3470 -8.1514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3470 -7.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7548 -9.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0377 -9.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3207 -9.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6036 -9.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8866 -9.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1695 -9.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4524 -9.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7468 -9.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0298 -9.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3127 -9.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5956 -9.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8786 -9.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1615 -9.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4445 -9.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7274 -9.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0100 -9.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2929 -9.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5755 -9.3782 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 2 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
54 53 1 0 0 0 0
55 54 1 0 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB02145
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCC\C=C/CCCCCCCC\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/C46H80NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)52-43-45(44-54-55(49,50)53-42-40-47(3,4)5)51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22,25,27,31,33,38,41,45H,6-7,9,11-13,15,18,21,23-24,26,28-30,32,34-37,39-40,42-44H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,27-25-,33-31-,41-38-
> <INCHI_KEY>
WDNOQSUMHJTAOV-RAUWIWGKSA-N
> <FORMULA>
C46H80NO7P
> <MOLECULAR_WEIGHT>
790.1037
> <EXACT_MASS>
789.567240431
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
94.34103998149408
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[2-({3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyloxy]-2-[(1Z,11Z)-octadeca-1,11-dien-1-yloxy]propyl phosphonato}oxy)ethyl]trimethylazanium
> <ALOGPS_LOGP>
6.11
> <JCHEM_LOGP>
9.00245307019492
> <ALOGPS_LOGS>
-7.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550787802403805
> <JCHEM_PKA_STRONGEST_BASIC>
-4.757862757927942
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
250.50920000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.91e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB02145
> <GENERIC_NAME>
PC(20:5(5Z,8Z,11Z,14Z,17Z)/P-18:1(11Z))
> <SYNONYMS>
1-eicosapentaenoyl-2-(1-enyl-vaccenoyl)-sn-glycero-3-phosphocholine; GPCho(20:5/18:1); GPCho(20:5n3/18:1n7); GPCho(20:5w3/18:1w7); GPCho(38:6); Lecithin; PC(20:5/18:1); PC(20:5n3/18:1n7); PC(20:5w3/18:1w7); PC(38:6); Phosphatidylcholine(20:5n3/18:1n7); Phosphatidylcholine(20:5w3/18:1w7); Phosphatidylcholine(38:6); Phosphatidylcholine(20:5/18:1)
$$$$