Mrv0541 02251208082D
80 82 0 0 1 0 999 V2000
15.2501 -3.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5856 -2.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9212 -1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8320 -2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1645 -2.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4108 -2.3868 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.0753 -3.1405 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
13.7464 -1.6331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6571 -2.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9897 -2.5362 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.4746 -3.2036 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
11.5048 -1.8687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3222 -3.0211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4085 -3.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7411 -4.3265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7411 -5.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9565 -5.4064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4715 -4.7390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6465 -4.7390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9565 -4.0715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7015 -3.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2535 -2.6738 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.8666 -3.2259 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.6404 -2.1218 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
10.8056 -2.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7015 -6.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1864 -6.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7015 -7.5259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9169 -7.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2024 -7.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2024 -8.5085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4879 -7.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4880 -6.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2024 -6.0335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9169 -6.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3393 -2.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4255 -3.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0068 -2.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9205 -1.6031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7604 -2.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8466 -3.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6003 -3.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6866 -4.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0192 -5.2206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4403 -5.0713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5265 -5.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2802 -6.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3664 -7.0477 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21.1201 -7.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7875 -6.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2063 -8.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5389 -8.6888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.6251 -9.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7852 -8.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1178 -8.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3641 -8.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6967 -8.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7829 -9.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1154 -10.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2017 -11.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9553 -11.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0416 -12.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7953 -12.6050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8815 -13.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6352 -13.7610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.3026 -13.2761 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21.0563 -13.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7237 -13.1267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.6375 -12.3062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.4774 -13.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5637 -14.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1448 -12.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7214 -14.5815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.4751 -14.9170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.0539 -15.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1402 -15.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4728 -16.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5590 -17.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8916 -17.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3127 -17.5279 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 6 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>
FDB029143
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@H](CC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@@H](N)C(O)=O)[C@@H](O)CCCC(O)=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/C44H69N8O23P3S2/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/h3,5-9,11,15,25-31,36-38,42,53-54,59-60H,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+/t27-,28-,29+,30-,31-,36+,37+,38?,42-/m1/s1
> <INCHI_KEY>
LTGUFAUPEHDXRQ-ZWUKEZMXSA-J
> <FORMULA>
C44H65N8O23P3S2
> <MOLECULAR_WEIGHT>
1231.078
> <EXACT_MASS>
1230.281681342
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_AVERAGE_POLARIZABILITY>
117.59505560071878
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-({2-[(2-{[(3R,6Z,9Z,11E,13E,15R,16S)-15-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-19-carboxy-3,16-dihydroxynonadeca-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>
-0.02
> <JCHEM_LOGP>
-6.032263749049817
> <ALOGPS_LOGS>
-3.11
> <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>
516.03
> <JCHEM_REFRACTIVITY>
285.8781000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-({2-[(2-{[(3R,6Z,9Z,11E,13E,15R,16S)-15-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}-19-carboxy-3,16-dihydroxynonadeca-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>
FDB029143
> <GENERIC_NAME>
18(R)-Hydroxy-20-oxo-20-CoA-LTE4
$$$$