Mrv0541 02251208082D
74 76 0 0 1 0 999 V2000
10.3108 -4.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9783 -4.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6457 -3.5186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4933 -3.3361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6728 -3.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1879 -2.7549 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.5204 -3.2398 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.8553 -2.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7030 -2.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8825 -2.1737 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.9687 -2.9942 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7.7962 -1.3532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0621 -2.2599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7265 -3.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9060 -3.0998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4935 -3.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6865 -3.6428 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6003 -2.8223 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8858 -2.4098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3539 -2.4867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5255 -1.6798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3101 -1.4248 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.5651 -2.2094 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.0552 -0.6402 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7.0947 -1.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0734 -4.1948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1597 -5.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4060 -5.3508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8539 -4.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0289 -4.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6164 -5.4522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6164 -4.0233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0289 -3.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8539 -3.3088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2664 -4.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4631 -4.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1276 -5.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2836 -4.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6192 -3.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7686 -5.2522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4330 -6.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9179 -6.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5823 -7.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7619 -7.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0673 -8.0944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7317 -8.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2167 -9.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8811 -10.2692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.3660 -10.9366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0304 -11.6903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1865 -10.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5221 -10.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0371 -9.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3426 -10.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8274 -10.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6479 -10.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1329 -11.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7973 -12.0128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2822 -12.6802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.1027 -12.5940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9466 -13.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4316 -14.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0960 -14.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5810 -15.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2454 -16.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7303 -16.9435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5508 -16.8573 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8864 -16.1037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0358 -17.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8562 -17.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3411 -18.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1616 -18.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6465 -18.6872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4972 -17.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 36 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
13 14 1 0 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 26 1 1 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
26 27 1 0 0 0 0
26 35 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 35 2 0 0 0 0
30 31 1 0 0 0 0
30 32 2 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
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 2 0 0 0 0
38 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
43 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
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 6 0 0 0
59 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 1 6 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 2 0 0 0 0
M CHG 4 7 -1 11 -1 23 -1 24 -1
M END
> <DATABASE_ID>
FDB029144
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@H](CCCC(O)=O)\C=C/C=C/C=C/[C@@H](O)C\C=C/CCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@@H](O)[C@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C41H62N7O22P3S/c1-41(2,23-67-73(64,65)70-72(62,63)66-22-29-35(69-71(59,60)61)34(56)40(68-29)48-25-47-33-37(42)45-24-46-38(33)48)36(57)39(58)44-18-17-30(52)43-19-20-74-32(55)21-28(51)14-9-5-8-13-26(49)11-6-3-4-7-12-27(50)15-10-16-31(53)54/h3-8,11-12,24-27,29,34-36,40,49-50,56-57H,9-10,13-23H2,1-2H3,(H,43,52)(H,44,58)(H,53,54)(H,62,63)(H,64,65)(H2,42,45,46)(H2,59,60,61)/p-4/b4-3+,8-5-,11-6+,12-7-/t26-,27+,29-,34+,35+,36?,40-/m1/s1
> <INCHI_KEY>
MWWKFDDOIUOYAX-IFCZKFNASA-J
> <FORMULA>
C41H58N7O22P3S
> <MOLECULAR_WEIGHT>
1125.919
> <EXACT_MASS>
1125.256846801
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
104.1284774272363
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-({2-[(2-{[(6Z,9S,10E,12E,14Z,16R)-19-carboxy-9,16-dihydroxy-3-oxononadeca-6,10,12,14-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl ({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
> <ALOGPS_LOGP>
1.44
> <JCHEM_LOGP>
-4.614520472630876
> <ALOGPS_LOGS>
-2.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
2.674784178119324
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8251831305403119
> <JCHEM_PKA_STRONGEST_BASIC>
5.1012985271112345
> <JCHEM_POLAR_SURFACE_AREA>
469.78
> <JCHEM_REFRACTIVITY>
260.4211000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.29e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(2-{[(6Z,9S,10E,12E,14Z,16R)-19-carboxy-9,16-dihydroxy-3-oxononadeca-6,10,12,14-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropyl {[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029144
> <GENERIC_NAME>
18,20-Dioxo-20-CoA-leukotriene B4
$$$$