PG(18:1(9Z)/16:0)
Mrv1652309042000332D
53 52 0 0 0 0 999 V2000
-3.8020 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9590 0.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2446 0.7719 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.6570 1.4865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 0.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4699 1.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1844 0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 1.1845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6134 0.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 1.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3114 1.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4863 1.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3824 0.3590 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6679 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -0.3554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7950 -0.3554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9403 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0827 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7968 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5109 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2251 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0501 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7642 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4783 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1924 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9065 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6207 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3348 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0489 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7630 0.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 -1.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9377 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6519 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3660 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0801 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7942 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5083 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2225 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9366 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6507 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3648 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0789 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7931 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5072 -0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.2213 -0.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
6 3 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
9 10 1 0 0 0 0
8 12 1 1 0 0 0
8 11 1 6 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
14 16 1 1 0 0 0
13 1 1 0 0 0 0
2 15 1 0 0 0 0
14 17 1 6 0 0 0
1 18 1 0 0 0 0
17 37 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
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 1 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 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006249
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38+/m0/s1
> <INCHI_KEY>
GTCKEWVHTGGUSN-HGWHEPCSSA-N
> <FORMULA>
C40H77O10P
> <MOLECULAR_WEIGHT>
749.0071
> <EXACT_MASS>
748.525435196
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
128
> <JCHEM_AVERAGE_POLARIZABILITY>
91.37911562125973
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.17
> <JCHEM_LOGP>
11.464267192666668
> <ALOGPS_LOGS>
-6.86
> <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>
205.62750000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.02e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy((2R)-2-(hexadecanoyloxy)-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24132
> <GENERIC_NAME>
PG(16:0/18:1(9Z))
$$$$