Mrv1572012091519052D
49 48 0 0 1 0 999 V2000
2.7849 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
-3.8021 0.3608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 -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
2.9275 -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 1.3957 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 1.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2223 0.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0200 -0.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5122 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2263 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9404 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3687 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0828 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7969 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5110 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2252 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9393 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6534 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3676 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0817 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7958 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
-4.2503 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9644 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9644 -1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6786 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3927 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1068 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8209 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5351 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2492 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9633 -0.3560 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 35 1 0 0 0 0
37 36 1 0 0 0 0
38 6 1 0 0 0 0
39 38 2 0 0 0 0
40 38 1 0 0 0 0
41 40 1 0 0 0 0
42 41 1 0 0 0 0
43 41 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 46 1 0 0 0 0
48 47 1 0 0 0 0
49 48 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006564
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CC(O)CCCCCCCCCCC)OC(=O)CC(O)CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C30H60O15P2/c1-3-5-7-9-10-11-12-14-16-17-25(31)19-29(34)41-23-28(45-30(35)20-26(32)18-15-13-8-6-4-2)24-44-47(39,40)43-22-27(33)21-42-46(36,37)38/h25-28,31-33H,3-24H2,1-2H3,(H,39,40)(H2,36,37,38)/t25?,26?,27-,28-/m1/s1
> <INCHI_KEY>
UIVGFOXEBOFEMN-XQOSCOKLSA-N
> <FORMULA>
C30H60O15P2
> <MOLECULAR_WEIGHT>
722.743
> <EXACT_MASS>
722.340745228
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
107
> <JCHEM_AVERAGE_POLARIZABILITY>
77.34876778937993
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-({hydroxy[(2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(3-hydroxytetradecanoyl)oxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
2.80
> <JCHEM_LOGP>
4.795314034
> <ALOGPS_LOGS>
-4.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.040206143364221
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792961214575
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987515577175683
> <JCHEM_POLAR_SURFACE_AREA>
235.80999999999995
> <JCHEM_REFRACTIVITY>
172.4048
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.25e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-{[hydroxy((2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(3-hydroxytetradecanoyl)oxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24447
> <GENERIC_NAME>
PGP(14:0(3-OH)/10:0(3-OH))
$$$$