PC(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))
Mrv1652306082022472D
55 54 0 0 0 0 999 V2000
-3.8020 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 0.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2447 0.7720 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6571 1.4866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1678 0.0574 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0969 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 1.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1843 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8987 1.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6132 0.7720 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.2007 0.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2743 1.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3276 0.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9403 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6544 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0827 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7968 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5109 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2251 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0501 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7642 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4783 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3033 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0174 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.7316 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5566 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2707 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.9848 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -1.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9377 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6518 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3660 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0801 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7942 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5083 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2225 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0475 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7616 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4757 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3007 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0148 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7290 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5540 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2681 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9822 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
7 9 1 1 0 0 0
6 1 1 0 0 0 0
2 8 1 0 0 0 0
7 10 1 6 0 0 0
1 18 1 0 0 0 0
10 37 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
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
11 3 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
37 38 2 0 0 0 0
37 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 2 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
M CHG 2 5 -1 14 1
M END
> <DATABASE_ID>
YMDB02007
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
> <INCHI_IDENTIFIER>
InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,42H,6-7,12-13,18-19,24-41H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-/t42-/m1/s1
> <INCHI_KEY>
XXKFQTJOJZELMD-JICBSJGISA-N
> <FORMULA>
C44H76NO8P
> <MOLECULAR_WEIGHT>
778.0499
> <EXACT_MASS>
777.530854925
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
91.38147558021595
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
5.34
> <JCHEM_LOGP>
7.7205410991949215
> <ALOGPS_LOGS>
-7.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
240.9687000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.62e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2,3-bis[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB02007
> <GENERIC_NAME>
PC(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))
> <SYNONYMS>
GPCho(18:3/18:3); GPCho(18:3n3/18:3n3); GPCho(18:3w3/18:3w3); GPCho(36:6); Lecithin; PC(18:3/18:3); PC(18:3n3/18:3n3); PC(18:3w3/18:3w3); PC(36:6); Phosphatidylcholine(18:3/18:3); Phosphatidylcholine(18:3n3/18:3n3); Phosphatidylcholine(18:3w3/18:3w3); Phosphatidylcholine(36:6); 1,2-dia-linolenoyl-rac-glycero-3-phosphocholine
$$$$