Mrv1572012091519212D
52 51 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
-11.0500 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7641 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4782 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1923 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9065 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.6206 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.3347 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.0489 0.3564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.7629 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
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 2 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 37 1 0 0 0 0
39 38 1 0 0 0 0
40 39 1 0 0 0 0
41 6 1 0 0 0 0
42 41 2 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 44 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
M END
> <DATABASE_ID>
M2MDB006624
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](O)(COP(O)(O)=O)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CC(O)CCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C34H66O14P2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-33(37)44-28-32(48-34(38)25-30(35)23-21-19-8-6-4-2)29-47-50(42,43)46-27-31(36)26-45-49(39,40)41/h13-14,30-32,35-36H,3-12,15-29H2,1-2H3,(H,42,43)(H2,39,40,41)/b14-13-/t30?,31-,32-/m1/s1
> <INCHI_KEY>
ABDWFYNQCKPDQW-GECWTQAFSA-N
> <FORMULA>
C34H66O14P2
> <MOLECULAR_WEIGHT>
760.836
> <EXACT_MASS>
760.392780801
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
116
> <JCHEM_AVERAGE_POLARIZABILITY>
83.40989875323554
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-({hydroxy[(2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
4.72
> <JCHEM_LOGP>
7.442478104333334
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.0402061433877954
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3548792962104041
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057600315
> <JCHEM_POLAR_SURFACE_AREA>
215.57999999999996
> <JCHEM_REFRACTIVITY>
190.40990000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.22e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-{[hydroxy((2R)-2-[(3-hydroxydecanoyl)oxy]-3-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24507
> <GENERIC_NAME>
PGP(18:1(9Z)/10:0(3-OH))
$$$$