Mrv1572012091519192D
53 53 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
-3.8020 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
3.6378 0.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 0.5557 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 1.3758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2222 0.3434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0199 -0.1546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5121 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2262 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9403 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6544 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3686 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0827 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7968 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5109 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2250 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9391 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6532 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3673 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0815 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7956 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5097 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5361 -1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2502 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9643 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9643 -1.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6785 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3926 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1067 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8208 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5349 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2491 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9631 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6772 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3914 -0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1055 -0.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8196 -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 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 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
50 49 1 0 0 0 0
51 50 1 0 0 0 0
52 51 1 0 0 0 0
53 52 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB006592
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCC1CC1CCCC)OC(=O)CC(O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C35H68O14P2/c1-3-5-7-8-9-10-11-14-17-21-31(36)24-35(39)49-33(28-48-51(43,44)47-26-32(37)25-46-50(40,41)42)27-45-34(38)22-18-15-12-13-16-20-30-23-29(30)19-6-4-2/h29-33,36-37H,3-28H2,1-2H3,(H,43,44)(H2,40,41,42)/t29?,30?,31?,32-,33-/m1/s1
> <INCHI_KEY>
AHBMOOLPEIJTGI-CDWAUKDPSA-N
> <FORMULA>
C35H68O14P2
> <MOLECULAR_WEIGHT>
774.863
> <EXACT_MASS>
774.408430866
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
119
> <JCHEM_AVERAGE_POLARIZABILITY>
86.40404219226328
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-({[(2R)-3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(3-hydroxytetradecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphonic acid
> <ALOGPS_LOGP>
4.71
> <JCHEM_LOGP>
7.470143386000002
> <ALOGPS_LOGS>
-5.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.0402061433877954
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792962104041
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057602271
> <JCHEM_POLAR_SURFACE_AREA>
215.57999999999996
> <JCHEM_REFRACTIVITY>
191.9873
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.08e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(2R)-3-{[8-(2-butylcyclopropyl)octanoyl]oxy}-2-[(3-hydroxytetradecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24475
> <GENERIC_NAME>
PGP(15:0cyclo/14:0(3-OH))
$$$$