PG(10:0/10:0(3-OH))
Mrv1652308101905332D
40 39 0 0 1 0 999 V2000
14.0374 -24.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3624 -24.5493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6871 -24.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7126 -24.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0120 -24.5493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8354 -25.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3878 -24.1595 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
14.9979 -23.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7775 -24.8347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0628 -23.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7379 -24.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4131 -23.7697 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0883 -24.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9501 -25.3586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7261 -23.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9894 -23.0847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8011 -23.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2975 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2975 -23.3654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5834 -24.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8693 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1551 -24.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4410 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7268 -24.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0127 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2985 -24.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5844 -24.1369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8703 -24.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1210 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1210 -26.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4069 -25.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6928 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6928 -26.5128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9786 -25.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2645 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5504 -25.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8362 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1221 -25.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4079 -25.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6938 -25.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 14 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
5 18 1 0 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
12 16 1 6 0 0 0
12 17 1 0 0 0 0
13 12 1 0 0 0 0
13 15 1 0 0 0 0
18 19 2 0 0 0 0
18 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
29 6 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 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
M END
> <DATABASE_ID>
M2MDB004021
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](O)(CO)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC)OC(=O)CC(O)CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C26H51O11P/c1-3-5-7-9-10-12-14-16-25(30)34-20-24(21-36-38(32,33)35-19-23(29)18-27)37-26(31)17-22(28)15-13-11-8-6-4-2/h22-24,27-29H,3-21H2,1-2H3,(H,32,33)/t22?,23-,24+/m0/s1
> <INCHI_KEY>
RZUDVTLALJJYMW-YDUIRMPASA-N
> <FORMULA>
C26H51O11P
> <MOLECULAR_WEIGHT>
570.657
> <EXACT_MASS>
570.31689946
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
89
> <JCHEM_AVERAGE_POLARIZABILITY>
62.57046840579742
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(decanoyloxy)-2-[(3-hydroxydecanoyl)oxy]propoxy][(2S)-2,3-dihydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
3.14
> <JCHEM_LOGP>
4.371416472333331
> <ALOGPS_LOGS>
-5.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.622641796894243
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737767519066
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057600315
> <JCHEM_POLAR_SURFACE_AREA>
169.05
> <JCHEM_REFRACTIVITY>
141.6124
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.30e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(decanoyloxy)-2-[(3-hydroxydecanoyl)oxy]propoxy((2S)-2,3-dihydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23631
> <GENERIC_NAME>
PG(10:0(3-OH)/10:0)
$$$$