Mrv0541 02241201102D
53 52 0 0 1 0 999 V2000
20.3760 -9.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7009 -9.6360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.0258 -9.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0511 -9.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3506 -9.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1741 -10.4156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7262 -9.2462 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.3365 -8.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1160 -9.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4014 -8.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0764 -9.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7516 -8.8564 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.4267 -9.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2887 -10.4453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
25.0645 -8.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.3279 -8.1715 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.1395 -8.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4901 -9.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2046 -9.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9190 -9.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6335 -9.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3480 -9.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0625 -9.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7770 -9.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4914 -9.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2059 -9.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9204 -9.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6348 -9.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3493 -9.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0638 -9.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7783 -9.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4928 -9.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2072 -9.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9217 -9.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6362 -9.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6362 -8.3985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7426 -10.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4571 -10.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1715 -10.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8860 -10.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6005 -10.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3149 -10.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0294 -10.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7439 -10.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4584 -10.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1728 -10.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8873 -10.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6018 -10.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3162 -10.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0307 -10.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7452 -10.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4596 -10.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4596 -11.6531 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 2 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>
M2MDB000796
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H75O10P/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/h13-16,37-38,41-42H,3-12,17-36H2,1-2H3,(H,45,46)/b15-13-,16-14-/t37-,38+/m0/s1
> <INCHI_KEY>
ICYKSOZJGJBBNU-GFJSAGKOSA-N
> <FORMULA>
C40H75O10P
> <MOLECULAR_WEIGHT>
746.9913
> <EXACT_MASS>
746.509785132
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
88.4855283747366
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2,3-dihydroxypropoxy][(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.01
> <JCHEM_LOGP>
11.102345536
> <ALOGPS_LOGS>
-6.85
> <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>
206.74410000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
40
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,3-dihydroxypropoxy(2R)-2-[(9Z)-hexadec-9-enoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB10588
> <GENERIC_NAME>
PG(16:1(9Z)/18:1(11Z))
$$$$