Mrv0541 10101207452D
68 69 0 0 1 0 999 V2000
-2.4560 -4.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6312 -4.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 -4.1324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 -4.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 -3.4459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 -4.8745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4100 -5.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2348 -5.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8432 -4.8930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3430 -4.2366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 -4.5091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7998 -4.0392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 -3.2170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4102 -2.7472 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.0883 -2.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 -2.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8800 -3.4253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7022 -3.3575 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.7700 -4.1797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5244 -3.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6344 -2.5353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3125 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2447 -1.2433 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4988 -0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8206 -1.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0747 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0068 -0.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3965 -1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 -1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9724 -1.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2264 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4517 -1.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1977 -1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8758 -1.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 -1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0459 -1.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 -2.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6562 -2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3344 -3.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2665 -4.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9447 -4.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8769 -5.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5550 -5.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9229 -0.7734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6688 -1.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7366 -1.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3470 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0929 -1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7711 -0.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5170 -0.8909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1952 -0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9411 -0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6193 -0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3653 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4331 -1.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7549 -1.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8227 -2.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5687 -3.1226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2468 -2.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9928 -3.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6710 -2.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4169 -2.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0951 -2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 -5.3339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7596 -5.8336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 -5.5711 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0406 -6.3498 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 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
23 45 1 1 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 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
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
11 65 1 0 0 0 0
65 66 1 1 0 0 0
65 67 1 0 0 0 0
9 67 1 0 0 0 0
67 68 1 1 0 0 0
M END
> <DATABASE_ID>
M2MDB001599
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=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)CCCCCCCCC\C=C/CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C48H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h13-16,35-36,40-41,45-47,54-55H,3-12,17-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b15-13-,16-14-/t40-,41-,45-,46-,47-/m1/s1
> <INCHI_KEY>
KISJWPWNABZPGN-RUNXRXMXSA-N
> <FORMULA>
C48H85N3O15P2
> <MOLECULAR_WEIGHT>
1006.1471
> <EXACT_MASS>
1005.545592089
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
109.14969296589297
> <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[(11Z)-octadec-11-enoyloxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
6.88
> <JCHEM_LOGP>
10.336810190708526
> <ALOGPS_LOGS>
-5.54
> <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>
260.84770000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.92e-03 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[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21190
> <GENERIC_NAME>
CDP-1,2-dioctadec-11-enoylglycerol
$$$$