Mrv0541 02251208072D
78 80 0 0 1 0 999 V2000
10.7752 -4.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6889 -3.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6027 -3.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8685 -4.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5329 -4.7628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7124 -4.8490 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.7987 -5.6695 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.6262 -4.0286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8919 -4.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5564 -5.6890 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.3101 -6.0245 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.8027 -5.3534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2208 -6.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7058 -7.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3702 -7.8638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7827 -8.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2307 -9.1913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4770 -8.8558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7625 -9.2683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5632 -8.0353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9501 -7.4833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1217 -6.6763 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.9287 -6.8478 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.3147 -6.5048 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.2932 -5.8693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4022 -9.9983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1559 -10.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0697 -11.1544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2626 -11.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8501 -12.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2626 -12.7548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0251 -12.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6126 -11.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0251 -10.6114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8501 -10.6114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5095 -3.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9944 -4.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8450 -3.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3601 -2.4155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6655 -2.9967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1504 -3.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9709 -3.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4558 -4.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1203 -4.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2763 -4.1591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7612 -4.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5817 -4.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0667 -5.4078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17.8871 -5.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2227 -4.5679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3721 -5.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0365 -6.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2160 -6.8289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5215 -7.4101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3419 -7.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8268 -7.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6473 -7.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1323 -8.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7967 -9.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2816 -9.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9460 -10.7473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4310 -11.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0954 -12.1684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.5804 -12.8359 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21.2448 -13.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7297 -14.2570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.5502 -14.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.3941 -15.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5737 -15.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8791 -15.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2749 -12.2547 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9393 -13.0084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7900 -11.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9695 -11.6735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4846 -11.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6641 -11.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1792 -10.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3286 -11.8459 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 1 0 0 0 0
57 58 2 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 1 1 0 0 0
63 71 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 1 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 2 0 0 0 0
71 72 1 1 0 0 0
71 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 2 0 0 0 0
M CHG 4 7 -1 11 -1 23 -1 24 -1
M END
> <DATABASE_ID>
FDB029139
> <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/CCCC(=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/C42H65N8O23P3S2/c1-42(2,22-70-76(67,68)73-75(65,66)69-20-28-35(72-74(62,63)64)34(57)40(71-28)50-24-49-33-37(44)47-23-48-38(33)50)36(58)39(59)46-16-15-30(53)45-17-18-77-32(56)19-25(51)11-8-6-4-3-5-7-9-13-29(78-21-26(43)41(60)61)27(52)12-10-14-31(54)55/h3-5,7,9,13,23-24,26-29,34-36,40,52,57-58H,6,8,10-12,14-22,43H2,1-2H3,(H,45,53)(H,46,59)(H,54,55)(H,60,61)(H,65,66)(H,67,68)(H2,44,47,48)(H2,62,63,64)/p-4/b4-3-,7-5+,13-9+/t26-,27+,28-,29-,34+,35+,36?,40-/m1/s1
> <INCHI_KEY>
IPTNGKBINTWILB-MOGVCQQGSA-J
> <FORMULA>
C42H61N8O23P3S2
> <MOLECULAR_WEIGHT>
1203.025
> <EXACT_MASS>
1202.250381214
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
113.88498392609435
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-({2-[(2-{[(7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-17-carboxy-14-hydroxy-3-oxoheptadeca-7,9,11-trienoyl]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>
-0.00
> <JCHEM_LOGP>
-5.995951716716485
> <ALOGPS_LOGS>
-2.84
> <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>
274.73720000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.84e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(2-{[(7Z,9E,11E,13R,14S)-13-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-17-carboxy-14-hydroxy-3-oxoheptadeca-7,9,11-trienoyl]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>
FDB029139
> <GENERIC_NAME>
16,18-Oxo-18-CoA-dinor-LTE4
$$$$