Mrv0541 10101207452D
60 61 0 0 1 0 999 V2000
0.9826 17.0755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1621 17.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3228 16.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 16.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6282 15.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4788 17.3342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9939 18.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1734 17.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2993 17.4204 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8513 16.8073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 17.1429 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3195 16.7304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 15.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 15.4929 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-5.4464 16.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6214 14.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 15.0804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 14.2554 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-6.5734 14.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9234 14.2554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 13.4304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4629 13.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4629 12.1929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1774 11.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1774 10.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8918 10.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6063 10.9554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8918 9.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6063 9.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6063 8.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3208 8.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0352 8.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7497 8.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7497 7.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0352 6.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3208 7.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6063 6.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8918 7.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1774 6.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4629 7.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 11.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 10.9554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4629 10.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 10.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 9.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 9.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 8.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 8.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 7.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 6.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 7.2429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 8.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 8.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7484 9.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4629 9.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1774 9.3054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5188 17.9634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1319 18.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 18.1349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3762 18.8886 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 2 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 2 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>
M2MDB001601
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCC\C=C/CCCCCC(=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)CCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C40H69N3O15P2/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/h13-16,27-28,32-33,37-39,46-47H,3-12,17-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)/b15-13-,16-14-/t32-,33-,37-,38-,39-/m1/s1
> <INCHI_KEY>
VDJIEKQUDMPHPA-BJJNMLJPSA-N
> <FORMULA>
C40H69N3O15P2
> <MOLECULAR_WEIGHT>
893.9345
> <EXACT_MASS>
893.420391577
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
92.13001414276218
> <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[(7Z)-tetradec-7-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
4.96
> <JCHEM_LOGP>
6.780261060808205
> <ALOGPS_LOGS>
-4.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.252975851119642
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.859045346136706
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5215044803626395
> <JCHEM_POLAR_SURFACE_AREA>
263.27
> <JCHEM_REFRACTIVITY>
224.03970000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.90e-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[(7Z)-tetradec-7-enoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21192
> <GENERIC_NAME>
CDP-1,2-ditetradec-7-enoylglycerol
$$$$