Mrv0541 10101207452D
60 61 0 0 1 0 999 V2000
3.4943 15.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8269 15.7172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0732 15.3816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 15.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6521 15.5310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4920 16.6870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 17.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9131 16.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 17.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0400 16.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4450 17.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2700 17.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6825 16.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5075 16.8700 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.5075 17.6950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5075 16.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 16.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7450 16.1555 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.4594 16.5680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0305 15.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1575 15.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 15.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3950 14.7266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2200 14.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6325 14.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4575 14.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8700 14.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8700 13.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6950 13.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1075 12.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9325 12.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3450 11.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1700 11.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5825 11.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4075 11.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8200 10.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6450 10.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0575 9.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.8825 9.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2950 9.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9825 14.0121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1575 14.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7450 14.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7450 13.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9200 13.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5075 12.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6825 12.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2700 11.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4450 11.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0325 11.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7925 11.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2050 10.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 10.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 9.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 9.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 9.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0400 18.2519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2150 19.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8246 17.9970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4920 18.4819 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
38 39 1 0 0 0 0
39 40 1 0 0 0 0
23 41 1 6 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 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
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
11 57 1 0 0 0 0
57 58 1 1 0 0 0
57 59 1 0 0 0 0
9 59 1 0 0 0 0
59 60 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001602
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCC(=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)CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H73N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/t32-,33-,37-,38-,39-/m1/s1
> <INCHI_KEY>
ICFWXMWHAMIZGF-WNAWUNHNSA-N
> <FORMULA>
C40H73N3O15P2
> <MOLECULAR_WEIGHT>
897.9662
> <EXACT_MASS>
897.451691705
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
95.51290037466455
> <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(tetradecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
4.87
> <JCHEM_LOGP>
7.504104253423163
> <ALOGPS_LOGS>
-4.70
> <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>
221.80650000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.80e-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(tetradecanoyloxy)propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21193
> <GENERIC_NAME>
CDP-1,2-ditetradecanoylglycerol
$$$$