Mrv0541 02231221592D
51 50 0 0 1 0 999 V2000
16.9859 -12.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2807 -12.6595 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5755 -12.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6911 -12.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8704 -12.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2807 -13.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3962 -12.2524 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.8034 -12.9576 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
17.9891 -11.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1014 -11.8452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8066 -12.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5118 -11.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2170 -12.2524 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
20.8098 -12.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8696 -11.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9221 -12.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0098 -12.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7243 -12.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 -12.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1532 -12.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8677 -12.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5822 -12.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2967 -12.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0111 -12.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7256 -12.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4401 -12.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1545 -12.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8690 -12.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5835 -12.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2980 -12.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0125 -12.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7269 -12.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4414 -12.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1559 -12.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1559 -11.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2780 -13.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9925 -13.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7069 -13.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4214 -13.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1359 -13.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8504 -13.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5649 -13.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2793 -13.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9938 -13.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7083 -13.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4227 -13.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1372 -13.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8517 -13.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5662 -13.8863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5662 -14.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0992 -13.2099 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 1 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 2 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 6 1 0 0 0 0
49 50 2 0 0 0 0
2 51 1 1 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
YMDB01888
> <DATABASE_NAME>
YMDB
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13,15,38H,6-12,14,16-37H2,1-5H3/b15-13-/t38-/m1/s1
> <INCHI_KEY>
DHRQNMSQBJKUCK-IUXSEFJDSA-N
> <FORMULA>
C40H78NO8P
> <MOLECULAR_WEIGHT>
732.023
> <EXACT_MASS>
731.546504989
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
89.3774459526941
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-(octadecanoyloxy)-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium
> <ALOGPS_LOGP>
5.27
> <JCHEM_LOGP>
7.751874722528251
> <ALOGPS_LOGS>
-7.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137
> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722
> <JCHEM_POLAR_SURFACE_AREA>
111.19
> <JCHEM_REFRACTIVITY>
216.98170000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.30e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
lecithin
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB01888
> <GENERIC_NAME>
PC(18:0/14:1(9Z))
> <SYNONYMS>
GPCho(18:0/14:1); GPCho(18:0/14:1n5); GPCho(18:0/14:1w5); GPCho(32:1); Lecithin; PC(18:0/14:1); PC(18:0/14:1n5); PC(18:0/14:1w5); PC(32:1); Phosphatidylcholine(18:0/14:1); Phosphatidylcholine(18:0/14:1n5); Phosphatidylcholine(18:0/14:1w5); Phosphatidylcholine(32:1); 1-stearoyl-2-myristoleoyl-sn-glycero-3-phosphocholine
$$$$