Mrv0541 02241201102D
53 52 0 0 1 0 999 V2000
19.6099 -9.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9349 -9.8226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.2597 -9.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2851 -9.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.5846 -9.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4080 -10.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.9602 -9.4329 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.5704 -8.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3500 -10.1080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6353 -9.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3104 -9.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9855 -9.0431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.6607 -9.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5226 -10.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.2985 -9.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5618 -8.3581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.3735 -8.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7240 -9.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4385 -9.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1529 -9.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8674 -9.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5819 -9.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2964 -9.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0109 -9.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7253 -9.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4398 -9.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1543 -9.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8688 -9.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5832 -9.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2978 -9.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0122 -9.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7267 -9.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4412 -9.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1556 -9.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8701 -9.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8701 -8.5851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9765 -10.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6910 -11.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4055 -10.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1199 -11.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8344 -10.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5489 -11.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2633 -10.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9778 -11.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6923 -10.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4067 -11.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1212 -10.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8357 -11.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5501 -10.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2646 -11.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9791 -10.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6936 -11.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6936 -11.8397 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
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
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 2 0 0 0 0
26 25 1 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
33 32 1 0 0 0 0
34 33 1 0 0 0 0
35 34 1 0 0 0 0
36 35 2 0 0 0 0
5 35 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
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 6 1 0 0 0 0
52 53 2 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000793
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)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/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/b15-13-/t37-,38+/m0/s1
> <INCHI_KEY>
PYSDYMWMDIXQNB-GPJPVTGXSA-N
> <FORMULA>
C40H77O10P
> <MOLECULAR_WEIGHT>
749.0071
> <EXACT_MASS>
748.525435196
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
90.83861655909061
> <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-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.15
> <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>
205.62750000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.03e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-(hexadecanoyloxy)-3-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB10573
> <GENERIC_NAME>
PG(16:0/18:1(11Z))
$$$$