Mrv0541 10101207442D
56 57 0 0 1 0 999 V2000
3.5622 13.9366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8948 14.4215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1411 14.0860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4737 14.5709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7200 14.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5599 15.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3136 15.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9810 15.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 15.8763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1079 15.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 16.2888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2021 16.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6146 15.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4396 15.5743 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.4396 16.3993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4396 14.7493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2646 15.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 14.8598 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.3915 15.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9626 14.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0896 14.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9146 14.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3271 13.4309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1521 13.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5646 12.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3896 12.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8021 13.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8021 12.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6271 12.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0396 11.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8646 11.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2771 10.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1021 10.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5146 9.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3396 9.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7521 9.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5771 9.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9896 8.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9146 12.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0896 12.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 13.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 12.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 12.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4396 11.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6146 11.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 10.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3771 10.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0354 9.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8604 9.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2729 9.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0979 9.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 8.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 16.9562 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1471 17.7408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8925 16.7013 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5599 17.1862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
2 8 1 0 0 0 0
9 6 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 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 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 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
23 39 1 6 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
11 53 1 0 0 0 0
53 54 1 1 0 0 0
53 55 1 0 0 0 0
9 55 1 0 0 0 0
55 56 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001596
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C36H65N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-31(40)49-25-28(52-32(41)22-20-18-16-14-12-10-8-6-4-2)26-50-55(45,46)54-56(47,48)51-27-29-33(42)34(43)35(53-29)39-24-23-30(37)38-36(39)44/h23-24,28-29,33-35,42-43H,3-22,25-27H2,1-2H3,(H,45,46)(H,47,48)(H2,37,38,44)/t28-,29-,33-,34-,35-/m1/s1
> <INCHI_KEY>
PTPPKXVNJJIECF-LSSKPTOFSA-N
> <FORMULA>
C36H65N3O15P2
> <MOLECULAR_WEIGHT>
841.8599
> <EXACT_MASS>
841.389091449
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
86.93196193882348
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2,3-bis(dodecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
3.78
> <JCHEM_LOGP>
5.7258297065271275
> <ALOGPS_LOGS>
-3.99
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.252975851119642
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8590453461367051
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215044803626351
> <JCHEM_POLAR_SURFACE_AREA>
263.27
> <JCHEM_REFRACTIVITY>
203.40250000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.53e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis(dodecanoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21187
> <GENERIC_NAME>
CDP-1,2-didodecanoylglycerol
$$$$