Mrv0541 02241201072D
53 52 0 0 1 0 999 V2000
22.6251 -8.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9500 -8.9877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.2749 -8.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3003 -8.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5998 -8.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4232 -9.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9753 -8.5980 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.5856 -7.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3651 -9.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.6505 -8.2082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3256 -8.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.0007 -8.2082 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.6758 -8.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5378 -9.7971 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.3136 -8.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.5770 -7.5233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.3886 -7.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1683 -8.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8827 -8.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5972 -8.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3117 -8.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0261 -8.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7406 -8.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4551 -8.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1695 -8.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8840 -8.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5985 -8.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3129 -8.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0274 -8.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7419 -8.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4563 -8.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1708 -8.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8853 -8.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8853 -7.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5626 -10.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2771 -9.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9916 -10.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7061 -9.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4205 -10.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1351 -9.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8495 -10.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5640 -10.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2785 -9.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9929 -10.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7074 -9.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4219 -10.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1364 -9.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8509 -10.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5653 -9.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2798 -10.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9943 -9.7673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7087 -10.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7087 -11.0049 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
18 19 1 0 0 0 0
19 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 1 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 5 1 0 0 0 0
33 34 2 0 0 0 0
36 35 1 0 0 0 0
37 36 1 0 0 0 0
38 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 40 1 0 0 0 0
42 41 2 0 0 0 0
43 42 1 0 0 0 0
44 43 1 0 0 0 0
45 44 1 0 0 0 0
46 45 1 0 0 0 0
47 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 2 0 0 0 0
6 52 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000797
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/b15-13-/t37-,38+/m0/s1
> <INCHI_KEY>
ADYWCMPUNIVOEA-GPJPVTGXSA-N
> <FORMULA>
C40H77O10P
> <MOLECULAR_WEIGHT>
749.0071
> <EXACT_MASS>
748.525435196
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
90.50356139979513
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.16
> <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>
1.03e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB10615
> <GENERIC_NAME>
PG(18:1(11Z)/16:0)
$$$$