Mrv1652303302020092D
55 54 0 0 1 0 999 V2000
8.2796 10.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5651 10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5651 9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8507 8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5651 7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5651 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2796 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9941 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7086 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4230 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1375 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8520 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5664 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2809 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9954 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7099 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4243 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4243 5.6052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1388 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5677 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.5677 7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 8.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 8.9052 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.6783 8.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0283 8.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 9.7302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1388 10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1388 10.9677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8533 11.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4243 11.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4243 12.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2822 6.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9967 7.6677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7112 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4256 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1401 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8546 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5690 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2835 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9980 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7124 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4269 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1414 6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1414 7.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8559 8.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8559 8.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1414 9.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1414 10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4269 10.5552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7124 10.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2822 7.2552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8533 10.5552 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 4 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
6 5 1 4 0 0 0
6 7 2 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
16 17 1 0 0 0 0
17 18 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
25 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
22 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
44 43 1 4 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
47 46 1 4 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
50 49 1 4 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
22 54 1 1 0 0 0
30 55 1 1 0 0 0
M END
> <DATABASE_ID>
CDB001188
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,39-40,43-44H,3-4,9-10,15-16,21-38H2,1-2H3,(H,47,48)/t39-,40+/m0/s1
> <INCHI_KEY>
MPTSWFXLMIATGU-IOLBBIBUSA-N
> <FORMULA>
C42H71O10P
> <MOLECULAR_WEIGHT>
766.9809
> <EXACT_MASS>
766.478485004
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
124
> <JCHEM_AVERAGE_POLARIZABILITY>
89.24136743979733
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
7.30
> <JCHEM_LOGP>
10.543796239333334
> <ALOGPS_LOGS>
-6.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.641245576372423
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633
> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002
> <JCHEM_REFRACTIVITY>
220.41250000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.38e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(octadeca-9,12,15-trienoyloxy)propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB001188
> <GENERIC_NAME>
PG(18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))
$$$$