m13
Mrv1572012151513422D
73 74 0 0 1 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
12.4182 -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
8.8476 -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
7.4194 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7053 -4.1580 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
5.1662 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4521 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7379 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 -4.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 -4.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 -4.1580 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
13.5906 -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
12.0515 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3374 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6233 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7983 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0842 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3701 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5451 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8309 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1168 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2918 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5777 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8636 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3245 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6103 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7853 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 -6.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 -5.6799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 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
14 23 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 1 0 0 0
18 19 1 0 0 0 0
18 17 1 0 0 0 0
18 27 1 1 0 0 0
19 20 1 0 0 0 0
20 16 1 0 0 0 0
20 23 1 1 0 0 0
21 17 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
25 31 2 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 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
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 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
51 6 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 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 2 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000734
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
> <INCHI_IDENTIFIER>
InChI=1S/C52H83N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(57)68-44(41-65-47(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h5,7,11,13-14,16-17,19,21-22,26,28,32,34,39-40,44-45,49-51,58-59H,3-4,6,8-10,12,15,18,20,23-25,27,29-31,33,35-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-,34-32-/t44-,45-,49+,50?,51-/m1/s1
> <INCHI_KEY>
DLHOGIVUAZAHPZ-ZDAJIRAHSA-N
> <FORMULA>
C52H83N3O15P2
> <MOLECULAR_WEIGHT>
1052.19
> <EXACT_MASS>
1051.529942981
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
113.50026909650042
> <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}({[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
7.20
> <JCHEM_LOGP>
10.579847502000002
> <ALOGPS_LOGS>
-5.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.271625553609485
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8631673662209938
> <JCHEM_PKA_STRONGEST_BASIC>
-0.0319898982174579
> <JCHEM_POLAR_SURFACE_AREA>
263.27
> <JCHEM_REFRACTIVITY>
284.83469999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.20e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB06994
> <GENERIC_NAME>
CDP-DG(18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
$$$$