Mrv0541 02231222022D
57 56 0 0 1 0 999 V2000
17.5064 -8.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8012 -9.1532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0960 -8.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2116 -9.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3909 -9.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8012 -9.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9167 -8.7461 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.3239 -9.4513 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.5096 -8.0409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6219 -8.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3271 -8.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0323 -8.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7375 -8.7461 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.3303 -9.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3901 -7.8936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4426 -9.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5303 -8.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2448 -9.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9592 -8.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6737 -9.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3882 -8.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1027 -9.1532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8172 -8.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5316 -8.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2461 -9.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9606 -8.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6750 -9.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3895 -8.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1040 -9.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8185 -8.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5330 -9.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2474 -8.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9619 -9.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6764 -8.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6764 -7.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5116 -9.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2260 -10.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9406 -9.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 -10.3768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3696 -9.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0839 -10.3772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7985 -10.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5128 -9.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2275 -10.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9418 -10.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6564 -9.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3708 -10.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0854 -9.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7997 -10.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5143 -9.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2287 -10.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9433 -9.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6577 -10.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3722 -9.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0866 -10.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0864 -11.2048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6198 -9.7626 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 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 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 6 1 0 0 0 0
55 56 2 0 0 0 0
2 57 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB01917
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C46H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,44H,6-13,15,18,21,23-43H2,1-5H3/b16-14-,19-17-,22-20-/t44-/m1/s1
> <INCHI_KEY>
MLMXSUWPTPCRLG-HYYWERRFSA-N
> <FORMULA>
C46H86NO8P
> <MOLECULAR_WEIGHT>
812.1507
> <EXACT_MASS>
811.609105245
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
99.37590654049225
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.01
> <JCHEM_LOGP>
9.695443399194918
> <ALOGPS_LOGS>
-7.57
> <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>
246.82090000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.35e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01917
> <GENERIC_NAME>
PC(18:1(11Z)/20:2(11Z,14Z))
> <SYNONYMS>
1-vaccenoyl-2-eicosadienoyl-sn-glycero-3-phosphocholine; GPCho(18:1/20:2); GPCho(18:1n7/20:2n6); GPCho(38:3); Lecithin; PC(18:1/20:2); PC(18:1n7/20:2n6); PC(18:1w7/20:2w6); PC(38:3); Phosphatidylcholine(18:1/20:2); Phosphatidylcholine(18:1n7/20:2n6); Phosphatidylcholine(18:1w7/20:2w6); Phosphatidylcholine(38:3); GPCho(18:1w7/20:2w6)
$$$$