Mrv0541 02241201282D
49 48 0 0 0 0 999 V2000
21.8654 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1601 -4.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4550 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5705 -4.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7498 -4.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1601 -4.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.2758 -3.7647 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.6829 -4.4699 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
22.8686 -3.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9809 -3.3575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6861 -3.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3913 -3.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0965 -3.7647 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
25.6893 -4.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7491 -2.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8016 -4.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0327 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3157 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5986 -4.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8816 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1646 -4.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4474 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7304 -4.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0248 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3077 -4.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5906 -4.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8735 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1565 -4.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4394 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7224 -4.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0053 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2879 -4.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5708 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8533 -4.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1574 -5.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8719 -4.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5863 -5.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3008 -4.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0153 -5.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7298 -5.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4443 -4.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1588 -5.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8733 -4.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5877 -5.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3022 -4.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0167 -5.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7312 -4.9861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4457 -5.3986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4457 -6.2237 0.0000 O 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 0 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 2 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 2 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
5 17 1 0 0 0 0
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 36 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 2 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 1 0 0 0 0
47 48 1 0 0 0 0
48 6 1 0 0 0 0
48 49 2 0 0 0 0
M CHG 2 8 -1 13 1
M END
> <DATABASE_ID>
LMDB00554
> <DATABASE_NAME>
LMDB
> <SMILES>
CCCCCCCC\C=C/CCCCCC\C=C/OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41(3,4)5)48-40(42)33-31-29-27-25-23-17-15-13-11-9-7-2/h13,15,19-20,32,35,39H,6-12,14,16-18,21-31,33-34,36-38H2,1-5H3/b15-13-,20-19-,35-32-
> <INCHI_KEY>
HBSHQXCUTWXTCM-WLTDODEOSA-N
> <FORMULA>
C40H76NO7P
> <MOLECULAR_WEIGHT>
714.0077
> <EXACT_MASS>
713.535940303
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
86.46128190502023
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
trimethyl[2-({3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato}oxy)ethyl]azanium
> <ALOGPS_LOGP>
5.50
> <JCHEM_LOGP>
7.782727706861589
> <ALOGPS_LOGS>
-7.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355
> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075588767
> <JCHEM_POLAR_SURFACE_AREA>
94.12
> <JCHEM_REFRACTIVITY>
218.43680000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.04e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
trimethyl[2-({3-[(1Z,9Z)-octadeca-1,9-dien-1-yloxy]-2-[(9Z)-tetradec-9-enoyloxy]propyl phosphonato}oxy)ethyl]azanium
> <JCHEM_VEBER_RULE>
0
> <LMDB_ID>
LMDB00554
> <GENERIC_NAME>
PC(P-18:1(9Z)/14:1(9Z))
$$$$