Mrv0541 10241215462D
52 51 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
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
12 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 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
50 52 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB004090
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCC\C=C/CCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C41H79O10P/c1-4-5-6-7-8-9-10-12-16-19-22-25-28-31-40(44)48-35-39(36-50-52(46,47)49-34-38(43)33-42)51-41(45)32-29-26-23-20-17-14-11-13-15-18-21-24-27-30-37(2)3/h9-10,37-39,42-43H,4-8,11-36H2,1-3H3,(H,46,47)/b10-9-
> <INCHI_KEY>
DYDCNEKBTVXULL-KTKRTIGZSA-N
> <FORMULA>
C41H79O10P
> <MOLECULAR_WEIGHT>
763.0337
> <EXACT_MASS>
762.54108526
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
92.82802021527336
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2,3-dihydroxypropoxy)({3-[(9Z)-hexadec-9-enoyloxy]-2-[(17-methyloctadecanoyl)oxy]propoxy})phosphinic acid
> <ALOGPS_LOGP>
8.20
> <JCHEM_LOGP>
11.751286288999998
> <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>
148.82
> <JCHEM_REFRACTIVITY>
210.17610000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
41
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropoxy(3-[(9Z)-hexadec-9-enoyloxy]-2-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23700
> <GENERIC_NAME>
PG(16:1(9Z)/19:iso)
$$$$