Mrv0541 10241215462D
54 53 0 0 0 0 999 V2000
25.1842 4.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1842 5.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4697 5.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7552 5.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4697 6.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7552 7.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7552 7.9401 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.9302 7.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5802 7.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7552 8.7651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4697 9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4697 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7552 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0408 10.0026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3263 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3263 11.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6118 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8974 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1829 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4684 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7539 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0395 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3250 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6105 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8961 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8961 9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1816 8.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1816 7.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4671 7.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4671 6.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7526 6.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7526 5.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0382 5.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1842 10.4151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8987 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8987 9.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6131 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.3276 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0421 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7565 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4710 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1855 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8999 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6144 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.3289 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.0434 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.7578 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4723 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.1868 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.9012 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6157 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3302 10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.0447 10.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3302 9.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 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 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 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 2 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
12 34 1 0 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
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
52 54 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB004098
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C43H83O10P/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-30-33-42(46)50-37-41(38-52-54(48,49)51-36-40(45)35-44)53-43(47)34-31-28-25-22-19-16-13-14-17-20-23-26-29-32-39(2)3/h11-12,39-41,44-45H,4-10,13-38H2,1-3H3,(H,48,49)/b12-11-
> <INCHI_KEY>
RHWQNOBBTQVPQG-QXMHVHEDSA-N
> <FORMULA>
C43H83O10P
> <MOLECULAR_WEIGHT>
791.0869
> <EXACT_MASS>
790.572385388
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
97.26032517360676
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)({2-[(17-methyloctadecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy})phosphinic acid
> <ALOGPS_LOGP>
8.59
> <JCHEM_LOGP>
12.640423619
> <ALOGPS_LOGS>
-6.97
> <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>
148.82
> <JCHEM_REFRACTIVITY>
219.37810000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.48e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(2-[(17-methyloctadecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23708
> <GENERIC_NAME>
PG(18:1(9Z)/19:iso)
$$$$