CDP-DG(18:2(9Z,12Z)/20:0)
Mrv1652303302022362D
71 72 0 0 0 0 999 V2000
17.4446 -4.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4834 -4.5705 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5222 -4.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4057 -4.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5609 -4.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7333 -5.6805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3202 -5.7228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.4763 -4.2071 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.4763 -5.3366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8022 -4.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4763 -3.1856 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8727 -4.1776 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.8727 -5.3071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1986 -4.5115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8727 -3.1562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1583 -6.7484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8299 -6.7484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7364 -5.8701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.0544 -5.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1052 -5.8606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.8350 -7.5482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1522 -7.5599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1011 -5.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4113 -3.3821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.4113 -4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6968 -2.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6968 -4.6196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.9824 -3.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9824 -4.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6969 -2.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29.1112 -4.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8465 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8465 -3.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1324 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4183 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7041 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9900 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2759 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5618 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8477 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1335 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3085 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5944 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8803 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0553 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3412 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6270 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9129 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1988 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0189 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0189 -6.8644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3048 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5907 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8765 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1624 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4483 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7342 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0201 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3059 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5918 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8777 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1636 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4494 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7353 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0212 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3071 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8788 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4506 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
2 7 1 1 0 0 0
8 4 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
12 10 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
16 17 1 1 0 0 0
18 19 1 0 0 0 0
18 17 1 1 0 0 0
20 16 1 1 0 0 0
19 20 1 0 0 0 0
21 17 1 0 0 0 0
22 16 1 0 0 0 0
23 20 1 0 0 0 0
14 23 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
26 30 1 0 0 0 0
25 31 2 0 0 0 0
18 27 1 0 0 0 0
51 6 1 0 0 0 0
32 5 1 0 0 0 0
32 33 2 0 0 0 0
32 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
40 41 1 0 0 0 0
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
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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
51 52 2 0 0 0 0
51 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 1 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
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
M END
> <DATABASE_ID>
FDB095762
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C50H89N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h12,14,18,21,37-38,42-43,47-49,56-57H,3-11,13,15-17,19-20,22-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b14-12-,21-18-/t42-,43-,47+,48?,49-/m1/s1
> <INCHI_KEY>
BTVKRWUSYBLCPH-QYLRQVKDSA-N
> <FORMULA>
C50H89N3O15P2
> <MOLECULAR_WEIGHT>
1034.216
> <EXACT_MASS>
1033.576893174
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
159
> <JCHEM_AVERAGE_POLARIZABILITY>
114.59747160267996
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(2R)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy]phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
7.29
> <JCHEM_LOGP>
11.500318455333336
> <ALOGPS_LOGS>
-5.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.2716255536258676
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662376511
> <JCHEM_PKA_STRONGEST_BASIC>
-0.03198989821723941
> <JCHEM_POLAR_SURFACE_AREA>
263.27
> <JCHEM_REFRACTIVITY>
270.0497
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.88e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([hydroxy((2R)-2-(icosanoyloxy)-3-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB095762
> <GENERIC_NAME>
CDP-DG(18:2(9Z,12Z)/20:0)
$$$$