Mrv1652303132023232D
59 58 0 0 1 0 999 V2000
17.9288 -8.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2235 -9.0354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5184 -8.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6339 -9.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8132 -9.0354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2235 -9.8497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3391 -8.6283 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.7463 -9.3334 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
18.9320 -7.9230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0443 -8.2211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7494 -8.6283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4547 -8.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1598 -8.6283 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
21.7527 -9.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8124 -7.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8650 -9.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9527 -8.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 -9.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3816 -8.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0961 -9.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8105 -8.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5251 -9.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2395 -8.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9540 -8.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6685 -9.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3829 -8.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0974 -9.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8119 -8.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5264 -9.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2409 -8.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9553 -9.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6698 -8.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3843 -9.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0988 -8.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0988 -7.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 -10.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 -9.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 -10.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 -9.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3630 -10.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0775 -9.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7919 -10.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5064 -9.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2209 -10.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9353 -10.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6499 -9.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3643 -10.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0788 -9.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7933 -10.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5077 -9.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2222 -10.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9367 -9.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6511 -10.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3657 -9.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0801 -10.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7946 -9.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5091 -10.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5091 -11.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9636 -9.5563 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 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 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>
YMDB01923
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h17,19-20,22,46H,6-16,18,21,23-45H2,1-5H3/b19-17-,22-20-/t46-/m1/s1
> <INCHI_KEY>
FMYLRXULDVDXKI-WQZYGQBESA-N
> <FORMULA>
C48H92NO8P
> <MOLECULAR_WEIGHT>
842.2197
> <EXACT_MASS>
841.656055437
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
150
> <JCHEM_AVERAGE_POLARIZABILITY>
105.44445625022509
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
6.36
> <JCHEM_LOGP>
10.946502385861589
> <ALOGPS_LOGS>
-7.58
> <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>
254.90630000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.36e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01923
> <GENERIC_NAME>
PC(18:1(11Z)/22:1(13Z))
> <SYNONYMS>
1-vaccenoyl-2-erucoyl-sn-glycero-3-phosphocholine; GPCho(18:1/22:1); GPCho(18:1n7/22:1n9); GPCho(18:1w7/22:1w9); GPCho(40:2); Lecithin; PC(18:1/22:1); PC(18:1n7/22:1n9); PC(18:1w7/22:1w9); PC(40:2); Phosphatidylcholine(18:1/22:1); Phosphatidylcholine(18:1n7/22:1n9); Phosphatidylcholine(18:1w7/22:1w9); Phosphatidylcholine(40:2)
$$$$