Mrv1572012091519182D
51 51 0 0 1 0 999 V2000
2.7850 0.9634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3818 0.3608 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0919 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8022 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9714 -0.3494 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 -0.3494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 0.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7968 0.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 0.3437 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9276 -0.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 0.6481 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.3125 0.0209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 1.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8811 0.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 0.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4301 0.5557 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.4301 1.3759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 0.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0201 -0.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5123 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5123 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2264 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9405 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9405 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6546 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3688 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0830 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7971 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5112 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2254 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9395 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6536 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3678 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 -1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2504 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9645 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6787 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3928 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1069 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8211 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5352 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2493 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9635 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6776 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3918 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1059 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8200 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5341 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 3 1 0 0 0 0
2 5 1 1 0 0 0
6 2 1 0 0 0 0
7 2 1 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
11 1 1 1 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 8 1 0 0 0 0
13 9 1 0 0 0 0
14 13 1 0 0 0 0
15 13 2 0 0 0 0
11 16 1 6 0 0 0
17 12 1 0 0 0 0
18 17 1 0 0 0 0
19 18 2 0 0 0 0
20 18 1 0 0 0 0
21 18 1 0 0 0 0
22 4 1 0 0 0 0
23 22 2 0 0 0 0
24 22 1 0 0 0 0
25 24 1 0 0 0 0
26 25 1 0 0 0 0
27 25 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 6 1 0 0 0 0
37 36 2 0 0 0 0
38 36 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 1 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 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
M END
> <DATABASE_ID>
M2MDB006553
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CC(O)CCCCCCCCC)OC(=O)CCCCCCCC1CC1CCCC
> <INCHI_IDENTIFIER>
InChI=1S/C33H64O14P2/c1-3-5-7-8-9-12-15-19-29(34)22-33(37)43-25-31(26-46-49(41,42)45-24-30(35)23-44-48(38,39)40)47-32(36)20-16-13-10-11-14-18-28-21-27(28)17-6-4-2/h27-31,34-35H,3-26H2,1-2H3,(H,41,42)(H2,38,39,40)/t27?,28?,29?,30-,31-/m1/s1
> <INCHI_KEY>
QNDQBDRULUOORK-FOMSTSDASA-N
> <FORMULA>
C33H64O14P2
> <MOLECULAR_WEIGHT>
746.809
> <EXACT_MASS>
746.377130737
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
113
> <JCHEM_AVERAGE_POLARIZABILITY>
81.33735589794881
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-({[(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxydodecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
> <ALOGPS_LOGP>
4.18
> <JCHEM_LOGP>
6.581006056000001
> <ALOGPS_LOGS>
-5.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.040206143675361
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792963261795
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683
> <JCHEM_POLAR_SURFACE_AREA>
215.57999999999996
> <JCHEM_REFRACTIVITY>
182.7853
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.74e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-2-{[8-(2-butylcyclopropyl)octanoyl]oxy}-3-[(3-hydroxydodecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24436
> <GENERIC_NAME>
PGP(12:0(3-OH)/15:0cyclo)
$$$$