Mrv0541 02251206402D
54 53 0 0 1 0 999 V2000
-2.0266 -15.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2164 -15.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9464 -14.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1362 -14.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 -13.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 -13.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 -12.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 -12.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2942 -11.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1043 -11.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3743 -10.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1845 -10.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4545 -10.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2646 -9.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5347 -9.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3448 -8.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6149 -8.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 -7.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6950 -7.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5052 -7.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7752 -6.2622 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2351 -5.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5052 -4.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9651 -4.2353 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.3414 -4.7754 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.5887 -3.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 -3.6117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6950 -2.8321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1550 -2.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4250 -1.4289 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
8.2046 -1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6454 -1.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6950 -0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5854 -6.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8554 -5.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3153 -4.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6655 -5.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9356 -4.3912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7457 -4.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0158 -3.4558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8259 -3.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0959 -2.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9061 -2.3644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1761 -1.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9862 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2563 -0.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0664 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3365 0.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7964 0.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0664 1.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5263 2.3129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7964 3.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2563 3.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0453 -5.4827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
9 8 1 4 0 0 0
9 10 2 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
14 15 1 0 0 0 0
15 16 1 0 0 0 0
17 16 1 4 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 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
24 26 2 0 0 0 0
24 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
21 34 1 6 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 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 1 0 0 0 0
46 45 1 4 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 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
21 54 1 1 0 0 0
M CHG 2 25 -1 30 1
M END
> <DATABASE_ID>
FDB028051
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC=CCCCCCCC=CCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,36,39,43H,6-16,18,21,23-35,37-38,40-42H2,1-5H3/t43-/m1/s1
> <INCHI_KEY>
PQIJYJGVCKCIRT-VZUYHUTRSA-N
> <FORMULA>
C44H84NO7P
> <MOLECULAR_WEIGHT>
770.114
> <EXACT_MASS>
769.598540559
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
97.95332234099972
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-2-(octadec-11-enoyloxy)-3-(octadeca-1,9-dien-1-yloxy)propyl phosphonato]oxy}ethyl)azanium
> <ALOGPS_LOGP>
6.15
> <JCHEM_LOGP>
9.56100236686159
> <ALOGPS_LOGS>
-7.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355
> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075588766
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
236.8408
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.34e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-2-(octadec-11-enoyloxy)-3-(octadeca-1,9-dien-1-yloxy)propyl phosphonato]oxy}ethyl)azanium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028051
> <GENERIC_NAME>
PC(P-18:1(9Z)/18:1(11Z))
$$$$