PG(18:3(6Z,9Z,12Z)/20:1(13Z))
Mrv1652303312000072D
57 56 0 0 0 0 999 V2000
14.0371 -24.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3621 -24.5487 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6869 -24.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7123 -24.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0118 -24.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8352 -25.3283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3874 -24.1590 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
14.9976 -23.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7772 -24.8341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0625 -23.7692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7376 -24.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4127 -23.7692 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0879 -24.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9498 -25.3580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7257 -23.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9890 -23.0842 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8007 -23.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2973 -24.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2973 -23.3648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5831 -24.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8690 -24.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1549 -24.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4408 -24.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7266 -24.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9016 -24.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1875 -24.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4734 -24.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6484 -24.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 -24.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2202 -24.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 -24.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6810 -24.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 -24.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2528 -24.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4613 -24.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1754 -24.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1208 -25.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1208 -26.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4066 -25.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6925 -25.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9784 -25.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2643 -25.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5501 -25.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8360 -25.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1219 -25.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4078 -25.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6937 -25.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9795 -25.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 -25.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 -25.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7263 -25.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0122 -25.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2981 -25.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5839 -25.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 -25.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8443 -25.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5584 -25.7408 0.0000 C 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
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
7 4 1 0 0 0 0
8 7 2 0 0 0 0
9 7 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
2 14 1 1 0 0 0
13 15 1 0 0 0 0
12 16 1 6 0 0 0
12 17 1 1 0 0 0
5 18 1 0 0 0 0
37 6 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 2 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 1 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 1 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 2 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
M END
> <DATABASE_ID>
FDB097021
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCCCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12-15,18,21,25,27,41-42,45-46H,3-11,16-17,19-20,22-24,26,28-40H2,1-2H3,(H,49,50)/b14-12-,15-13-,21-18-,27-25-/t41-,42+/m0/s1
> <INCHI_KEY>
OHSGZRBRHSGTDA-MQCXWLELSA-N
> <FORMULA>
C44H79O10P
> <MOLECULAR_WEIGHT>
799.08
> <EXACT_MASS>
798.541085742
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
134
> <JCHEM_AVERAGE_POLARIZABILITY>
94.52124950868162
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.39
> <JCHEM_LOGP>
12.156776882666668
> <ALOGPS_LOGS>
-7.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.641245576372423
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908382
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633
> <JCHEM_POLAR_SURFACE_AREA>
148.82000000000002
> <JCHEM_REFRACTIVITY>
227.38130000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.75e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-[(13Z)-icos-13-enoyloxy]-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB097021
> <GENERIC_NAME>
PG(18:3(6Z,9Z,12Z)/20:1(13Z))
$$$$