Mrv0541 02251208082D
71 73 0 0 1 0 999 V2000
14.9881 -6.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6555 -6.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3230 -5.5447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1706 -5.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3501 -5.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8652 -4.7809 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.1978 -5.2659 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
14.5327 -4.2960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3803 -4.1135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5598 -4.1997 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.6460 -5.0202 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
12.4736 -3.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7393 -4.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4037 -5.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5832 -5.1259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1707 -5.8404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3638 -5.6689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2775 -4.8484 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5631 -4.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0312 -4.5128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.2027 -3.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9874 -3.4509 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.2423 -4.2355 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
10.7324 -2.6663 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
11.7720 -3.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7507 -6.2209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8369 -7.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0832 -7.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5312 -6.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7062 -6.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2937 -7.4783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2937 -6.0494 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7062 -5.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5312 -5.3349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9437 -6.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1405 -6.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8049 -7.4507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9610 -6.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2966 -5.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4459 -7.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1103 -8.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5952 -8.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2597 -9.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4392 -9.5393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7446 -10.1205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.4091 -10.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8940 -11.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5585 -12.2953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18.0433 -12.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7078 -13.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8639 -12.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3488 -13.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1693 -13.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6542 -14.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3186 -14.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8036 -15.5463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.6241 -15.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4680 -16.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6475 -16.3863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3119 -17.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4915 -17.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1559 -17.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3354 -18.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8505 -17.3986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.0300 -17.4849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1860 -16.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0066 -16.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3421 -15.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8572 -15.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0367 -15.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1927 -14.3839 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 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 6 0 0 0
56 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
63 64 1 0 0 0 0
64 65 1 6 0 0 0
64 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
69 71 2 0 0 0 0
M CHG 4 7 -1 11 -1 23 -1 24 -1
M END
> <DATABASE_ID>
FDB029146
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@H](CCCC(O)=O)\C=C/C=C/C=C/[C@@H](O)C\C=C/CCC(=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/C39H60N7O21P3S/c1-39(2,22-64-70(61,62)67-69(59,60)63-21-27-33(66-68(56,57)58)32(53)38(65-27)46-24-45-31-35(40)43-23-44-36(31)46)34(54)37(55)42-18-17-28(49)41-19-20-71-30(52)16-9-5-8-13-25(47)11-6-3-4-7-12-26(48)14-10-15-29(50)51/h3-8,11-12,23-27,32-34,38,47-48,53-54H,9-10,13-22H2,1-2H3,(H,41,49)(H,42,55)(H,50,51)(H,59,60)(H,61,62)(H2,40,43,44)(H2,56,57,58)/p-4/b4-3+,8-5-,11-6+,12-7-/t25-,26+,27-,32+,33+,34?,38-/m1/s1
> <INCHI_KEY>
CQLBXHGTJMWNLT-YKCOLWQXSA-J
> <FORMULA>
C39H56N7O21P3S
> <MOLECULAR_WEIGHT>
1083.883
> <EXACT_MASS>
1083.246282115
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
101.07713407589779
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-({2-[(2-{[(4Z,7S,8E,10E,12Z,14R)-17-carboxy-7,14-dihydroxyheptadeca-4,8,10,12-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>
1.46
> <JCHEM_LOGP>
-4.836374441297545
> <ALOGPS_LOGS>
-2.96
> <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>
452.71
> <JCHEM_REFRACTIVITY>
250.5259000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.28e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(2-{[(4Z,7S,8E,10E,12Z,14R)-17-carboxy-7,14-dihydroxyheptadeca-4,8,10,12-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>
FDB029146
> <GENERIC_NAME>
18-CoA-18-oxo-dinorleukotriene B4
$$$$