Mrv0541 02251208112D
80 82 0 0 1 0 999 V2000
9.1374 -14.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8912 -14.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6448 -15.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2267 -13.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7418 -13.3089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0773 -12.5552 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.3236 -12.2197 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
10.8310 -12.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4129 -11.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9279 -11.1341 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.2605 -11.6190 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
10.5954 -10.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4430 -10.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6226 -10.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1376 -9.8854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3126 -9.8854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0577 -9.1008 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7251 -8.6159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7251 -7.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3926 -9.1008 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1772 -8.8459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7903 -9.3980 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.2382 -10.0110 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
10.3423 -8.7848 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
10.4034 -9.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2730 -8.8459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6056 -9.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9381 -8.8459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1931 -8.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7806 -7.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9556 -7.3468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1931 -6.6323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0181 -6.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4306 -7.3468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0181 -8.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5556 -15.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7351 -15.5699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0405 -16.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7049 -16.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8610 -16.0649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1965 -15.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0170 -15.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3526 -14.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8676 -13.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1731 -14.3851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5087 -13.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3291 -13.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6647 -12.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15.4852 -12.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9701 -13.3727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8207 -11.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3358 -11.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5153 -11.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6714 -10.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4918 -10.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8274 -9.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6479 -9.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1329 -10.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9533 -10.1855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4382 -10.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1027 -11.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5876 -12.2741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2521 -13.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7370 -13.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4014 -14.4489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.8863 -15.1163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19.5508 -15.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0357 -16.5374 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.8562 -16.4512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.7002 -17.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8797 -17.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1851 -17.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5810 -14.5351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.2454 -15.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0960 -13.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4316 -13.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9466 -12.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2737 -12.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9986 -13.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8761 -11.9699 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 2 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 2 0 0 0 0
64 65 1 0 0 0 0
65 66 1 1 0 0 0
65 73 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 1 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 2 0 0 0 0
73 74 1 1 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
78 80 2 0 0 0 0
M CHG 4 7 -1 11 -1 23 -1 24 -1
M END
> <DATABASE_ID>
FDB029203
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H](CCCC(O)=O)[C@H](SC[C@@H](N)C(O)=O)\C=C\C=C\C=C/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/C44H67N8O23P3S2/c1-44(2,24-72-78(69,70)75-77(67,68)71-22-30-37(74-76(64,65)66)36(59)42(73-30)52-26-51-35-39(46)49-25-50-40(35)52)38(60)41(61)48-18-17-32(55)47-19-20-79-34(58)21-27(53)13-10-8-6-4-3-5-7-9-11-15-31(80-23-28(45)43(62)63)29(54)14-12-16-33(56)57/h3,5-9,11,15,25-26,28-31,36-38,42,54,59-60H,4,10,12-14,16-24,45H2,1-2H3,(H,47,55)(H,48,61)(H,56,57)(H,62,63)(H,67,68)(H,69,70)(H2,46,49,50)(H2,64,65,66)/p-4/b5-3-,8-6-,9-7+,15-11+/t28-,29+,30-,31-,36+,37+,38?,42-/m1/s1
> <INCHI_KEY>
HSPIWFCPBFIZFA-YXOUQQAOSA-J
> <FORMULA>
C44H63N8O23P3S2
> <MOLECULAR_WEIGHT>
1229.062
> <EXACT_MASS>
1228.266031278
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
116.48839094020418
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-({2-[(2-{[(6Z,9Z,11E,13E,15R,16S)-15-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-19-carboxy-16-hydroxy-3-oxononadeca-6,9,11,13-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>
0.30
> <JCHEM_LOGP>
-5.468736043383152
> <ALOGPS_LOGS>
-3.17
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5
> <JCHEM_PKA>
1.7775672420106492
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8090584452853564
> <JCHEM_PKA_STRONGEST_BASIC>
9.130328366113016
> <JCHEM_POLAR_SURFACE_AREA>
512.87
> <JCHEM_REFRACTIVITY>
285.0558000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(2-{[(6Z,9Z,11E,13E,15R,16S)-15-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-19-carboxy-16-hydroxy-3-oxononadeca-6,9,11,13-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>
FDB029203
> <GENERIC_NAME>
CoA-20-COOH-18-oxo-LTE4
$$$$