Showing metabocard for Adenosine-GDP-cobinamide (MMDBc0048062)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2022-04-29 21:49:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-09-01 02:14:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0048062 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Adenosine-GDP-cobinamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Adenosylcobinamide-GDP, also known as adenosine-GDP-cobinamide, belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. Adenosylcobinamide-GDP exists in all living organisms, ranging from bacteria to humans. Adenosylcobinamide-GDP is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on Adenosylcobinamide-GDP. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f5a718ec2b8>
Mrv1652305171800172D
114127 0 0 1 0 999 V2000
9.8447 -5.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.7199 -6.5747 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
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M CHG 4 8 1 9 1 10 1 58 -2
M END
3D MOL for #<Metabolite:0x00007f5a718ec2b8>HMDB0012185
RDKit 3D
Adenosylcobinamide-GDP
210223 0 0 0 0 0 0 0 0999 V2000
-8.2124 -10.1492 -8.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 4 4 1 8 1 60 1 74 -2
M END
3D SDF for #<Metabolite:0x00007f5a718ec2b8>
Mrv1652305171800172D
114127 0 0 1 0 999 V2000
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68 69 1 6 0 0 0
44 43 1 1 0 0 0
39 45 1 6 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
21 50 1 6 0 0 0
38 51 1 6 0 0 0
8 58 1 0 0 0 0
9 58 1 0 0 0 0
10 58 1 0 0 0 0
71 70 1 1 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
72 74 1 0 0 0 0
73 75 1 0 0 0 0
74 76 1 1 0 0 0
75 77 1 6 0 0 0
76 78 1 0 0 0 0
76 79 1 0 0 0 0
78 80 2 0 0 0 0
78 81 1 0 0 0 0
79 82 2 0 0 0 0
80 83 1 0 0 0 0
81 84 2 0 0 0 0
83 85 2 0 0 0 0
83 86 1 0 0 0 0
74 75 1 0 0 0 0
80 82 1 0 0 0 0
84 85 1 0 0 0 0
73 87 1 6 0 0 0
70 58 1 0 0 0 0
67 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
88 92 2 0 0 0 0
90 93 2 0 0 0 0
91 94 1 0 0 0 0
95 94 1 1 0 0 0
96 95 1 0 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
96 99 1 0 0 0 0
97100 1 6 0 0 0
98101 1 6 0 0 0
99102 1 1 0 0 0
106102 1 0 0 0 0
103102 1 0 0 0 0
104105 1 0 0 0 0
105106 2 0 0 0 0
103107 1 0 0 0 0
104103 2 0 0 0 0
104110 1 0 0 0 0
107108 2 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 2 0 0 0 0
108112 1 0 0 0 0
88113 1 0 0 0 0
90114 1 0 0 0 0
M CHG 4 8 1 9 1 10 1 58 -2
M END
> <DATABASE_ID>
MMDBc0048062
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC5=C1N=CN=C5N)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1
> <INCHI_KEY>
IQTYKHRKNGVJEO-RRMAJTJESA-M
> <FORMULA>
C68H97CoN21O21P2
> <MOLECULAR_WEIGHT>
1665.5066
> <EXACT_MASS>
1664.597512489
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
210
> <JCHEM_AVERAGE_POLARIZABILITY>
161.78251067002685
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4S,5S,9S,10S,15S,19R,20R,21R)-19-(2-{[(2R)-2-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)propyl]carbamoyl}ethyl)-1-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide
> <ALOGPS_LOGP>
0.07
> <JCHEM_LOGP>
-16.164721274338273
> <ALOGPS_LOGS>
-4.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.1826095365685085
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8475458375509692
> <JCHEM_PKA_STRONGEST_BASIC>
4.00801658693387
> <JCHEM_POLAR_SURFACE_AREA>
656.5
> <JCHEM_REFRACTIVITY>
401.91350000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.33e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,9S,10S,15S,19R,20R,21R)-19-(2-{[(2R)-2-[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]propyl]carbamoyl}ethyl)-1-{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x00007f5a718ec2b8>HMDB0012185
RDKit 3D
Adenosylcobinamide-GDP
210223 0 0 0 0 0 0 0 0999 V2000
-8.2124 -10.1492 -8.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7938 -9.2843 -7.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3796 -9.5010 -5.9554 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8406 -9.0227 -4.8789 N 0 0 0 0 0 4 0 0 0 0 0 0
-8.1768 -9.6535 -3.8255 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4040 -9.7941 -2.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3304 -9.1021 -2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8081 -8.0489 -2.7892 N 0 0 0 0 0 4 0 0 0 0 0 0
-4.7539 -7.5893 -2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9895 -6.4694 -2.6338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 -6.2252 -2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3888 -5.6251 -3.6331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1269 -6.1145 -4.5917 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6372 -5.7733 -5.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 -4.2491 -5.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3088 -3.5986 -6.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8448 -2.9753 -7.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7290 -1.9603 -7.7531 N 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1975 -3.2971 -3.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5912 -2.9999 -0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0521 1.0509 -1.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1719 1.9749 -2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0637 0.6757 -2.8516 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1086 1.8148 -3.4477 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.8499 2.6278 -4.4169 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 1.0593 -4.1714 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 2.6767 -2.2428 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6003 3.9143 -2.6554 P 0 0 0 0 0 5 0 0 0 0 0 0
-0.4772 3.5267 -3.5152 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4900 5.0142 -3.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0644 4.5815 -1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1350 3.7775 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0282 4.4072 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2548 4.5643 1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 4.0800 2.8329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9410 2.8548 2.9990 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4351 2.0351 2.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 0.9678 2.5604 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9862 1.1236 3.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4698 0.3432 4.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 -0.7262 4.7456 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2588 0.7863 6.2207 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5909 1.9501 6.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4234 2.3614 7.7396 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1017 2.7031 5.4505 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2968 2.2968 4.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 3.9171 3.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8537 5.1339 3.6840 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9108 3.5767 1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2952 3.9050 1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5954 -6.3676 -7.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6117 -5.2399 -7.4294 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4544 -7.3950 -6.5455 N 0 0 0 0 0 4 0 0 0 0 0 0
-6.8116 -8.2939 -7.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0687 -8.0960 -8.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9589 -7.5366 -9.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6197 -8.0876 -11.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0273 -7.1563 -12.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3023 -6.7429 -12.4508 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1819 -6.7119 -13.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8707 -7.1950 -8.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2269 -6.3151 -9.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6698 -8.1612 -7.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8828 -9.1325 -6.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9015 -10.4571 -6.8612 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0132 -8.7612 -5.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8258 -7.2823 -4.4589 Co 0 0 0 0 0 5 0 0 0 0 0 0
-8.1684 -6.1023 -3.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5712 -5.7896 -3.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4887 -5.4633 -2.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5411 -4.0339 -2.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9243 -3.5826 -1.1435 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2692 -4.3207 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8078 -3.5576 0.7958 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1896 -2.3083 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9956 -1.0917 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3095 -1.0212 2.3370 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5277 0.0338 0.6317 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.2272 0.0064 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4102 -1.1680 -1.2030 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.8958 -2.3154 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9123 -3.4015 -3.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7592 -2.4282 -4.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6386 -4.5975 -4.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6885 -4.7846 -5.5132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 -8.4152 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2195 -7.6887 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3590 -8.5505 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9805 -7.8492 2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 -6.8087 2.5737 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4213 -8.2257 3.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6272 -9.4856 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6327 -9.4392 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0264 -10.9322 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4258 -10.3570 -4.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6139 -9.8747 -3.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5359 -10.2190 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8152 -9.9258 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2879 -8.6680 -0.8458 N 0 0 0 0 0 0 0 0 0 0 0 0
-12.4940 -10.8463 -0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6400 -10.2185 -5.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8019 -9.2454 -6.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9333 -11.6643 -6.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1557 -12.3279 -5.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3364 -12.2188 -6.3012 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1204 -13.0084 -4.6033 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6836 -10.0249 -9.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0186 -11.1913 -8.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2632 -9.9927 -8.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6707 -10.5756 -2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6913 -5.4025 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9266 -6.0181 -2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2386 -7.0894 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6577 -6.2380 -5.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2783 -3.6933 -5.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8012 -2.7634 -6.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5363 -4.3285 -6.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0469 -1.5484 -8.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0431 -1.6270 -6.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8958 -4.1396 -4.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 -2.5514 -3.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4896 -3.5980 -2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1742 -3.5726 -3.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4275 -3.0697 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9932 -0.7100 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3499 -0.0435 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5741 1.5569 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9915 2.0760 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5638 1.5617 -3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 0.5296 -3.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1943 5.2263 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 2.7481 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8379 3.7628 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4572 5.4087 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6530 4.8443 3.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 2.1869 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 0.2608 6.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9645 3.1959 7.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7698 1.8322 8.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4907 3.1181 3.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 5.2750 4.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 2.5051 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5512 3.6758 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1407 -4.4728 -8.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8925 -9.4674 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 -8.8539 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8635 -6.3758 3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7613 -6.4962 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1436 -8.4744 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1232 -9.6141 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3992 -10.2125 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4412 -11.0512 -2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3676 -11.1261 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8060 -11.6968 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2301 -11.4033 -3.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5246 -10.3464 -3.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7291 -8.7941 -3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2901 -11.2792 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7491 -9.6337 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1343 -8.4950 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7886 -7.9331 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7716 -9.5814 -5.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6502 -8.2313 -5.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8787 -9.1825 -7.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 -12.3209 -6.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0867 -11.6330 -7.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.1316 -12.6512 -5.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3933 -11.7032 -7.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 2 0
15 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 2 0
31 33 1 0
31 34 1 0
34 35 1 0
35 36 2 0
35 37 1 0
35 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 52 2 0
52 53 1 0
42 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
14 58 1 0
58 59 1 0
58 60 1 0
60 61 2 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
65 67 2 0
62 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
71 73 2 0
60 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
83 84 1 0
83 85 1 0
85 86 2 0
86 87 1 0
87 88 2 0
78 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
9 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
96 98 2 0
93 99 1 0
99100 1 0
99101 1 0
5102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 1 0
105107 2 0
102108 1 0
108109 1 0
108110 1 0
110111 1 0
111112 1 0
111113 2 0
61 2 1 0
91 76 1 0
108 3 1 0
74 4 1 0
88 79 1 0
99 7 1 0
74 8 1 0
88 82 1 0
20 12 1 0
56 40 1 0
68 58 1 0
74 13 1 0
53 43 1 0
53 46 2 0
1114 1 0
1115 1 0
1116 1 0
6117 1 0
11118 1 0
11119 1 0
11120 1 0
14121 1 0
15122 1 0
16123 1 0
16124 1 0
18125 1 0
18126 1 0
21127 1 0
21128 1 0
21129 1 0
22130 1 0
22131 1 0
23132 1 0
23133 1 0
26134 1 0
27135 1 0
27136 1 0
28137 1 0
29138 1 0
29139 1 0
29140 1 0
33141 1 0
37142 1 0
39143 1 0
39144 1 0
40145 1 0
42146 1 0
44147 1 0
49148 1 0
51149 1 0
51150 1 0
54151 1 0
55152 1 0
56153 1 0
57154 1 0
59155 1 0
59156 1 0
59157 1 0
62158 1 0
63159 1 0
63160 1 0
64161 1 0
64162 1 0
66163 1 0
66164 1 0
69165 1 0
69166 1 0
69167 1 0
70168 1 0
70169 1 0
72170 1 0
72171 1 0
75172 1 0
75173 1 0
76174 1 0
78175 1 0
80176 1 0
84177 1 0
84178 1 0
86179 1 0
89180 1 0
90181 1 0
91182 1 0
92183 1 0
93184 1 0
94185 1 0
94186 1 0
95187 1 0
95188 1 0
97189 1 0
97190 1 0
100191 1 0
100192 1 0
100193 1 0
101194 1 0
101195 1 0
101196 1 0
102197 1 0
103198 1 0
103199 1 0
104200 1 0
104201 1 0
106202 1 0
106203 1 0
109204 1 0
109205 1 0
109206 1 0
110207 1 0
110208 1 0
112209 1 0
112210 1 0
M CHG 4 4 1 8 1 60 1 74 -2
M END
PDB for #<Metabolite:0x00007f5a718ec2b8>HEADER PROTEIN 17-MAY-18 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-MAY-18 0 HETATM 1 C UNK 0 18.377 -10.756 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 21.060 -10.756 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 22.810 -12.545 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 23.588 -13.867 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 22.810 -15.189 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 21.060 -16.978 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 18.377 -16.978 0.000 0.00 0.00 C+0 HETATM 8 N UNK 0 18.144 -12.273 0.000 0.00 0.00 N+1 HETATM 9 N UNK 0 21.294 -12.273 0.000 0.00 0.00 N+1 HETATM 10 N UNK 0 21.294 -15.462 0.000 0.00 0.00 N+1 HETATM 11 N UNK 0 18.144 -15.462 0.000 0.00 0.00 N+0 HETATM 12 C UNK 0 22.422 -17.678 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 22.422 -19.218 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 23.755 -19.988 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 23.755 -21.528 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 25.089 -22.298 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 23.549 -11.145 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 22.422 -8.516 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 23.755 -7.746 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 23.755 -6.206 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 22.422 -10.056 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 19.699 -9.978 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 19.699 -17.756 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 23.549 -16.589 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 17.017 -19.218 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 15.683 -19.989 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 15.684 -21.529 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 17.018 -22.298 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 15.927 -16.589 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 14.387 -11.145 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 13.617 -9.811 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 12.077 -9.811 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 17.015 -8.516 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 18.348 -7.746 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 18.348 -6.206 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 19.681 -5.435 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 17.016 -10.056 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 15.927 -11.145 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 16.627 -12.545 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 12.077 -15.256 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 13.617 -15.256 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 14.387 -16.589 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 15.682 -18.448 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 17.016 -17.678 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 15.087 -12.545 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 19.699 -8.438 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 19.699 -19.296 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 24.319 -17.923 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 25.089 -16.589 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 23.755 -9.286 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 15.157 -9.811 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 16.627 -15.189 0.000 0.00 0.00 C+0 HETATM 53 H UNK 0 15.087 -15.189 0.000 0.00 0.00 H+0 HETATM 54 C UNK 0 25.089 -11.145 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 28.169 -11.145 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 25.859 -12.479 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 27.399 -12.479 0.000 0.00 0.00 C+0 HETATM 58 Co UNK 0 19.735 -13.874 0.000 0.00 0.00 Co-2 HETATM 59 N UNK 0 14.387 -8.478 0.000 0.00 0.00 N+0 HETATM 60 N UNK 0 17.014 -5.436 0.000 0.00 0.00 N+0 HETATM 61 N UNK 0 25.089 -8.516 0.000 0.00 0.00 N+0 HETATM 62 N UNK 0 28.169 -13.813 0.000 0.00 0.00 N+0 HETATM 63 N UNK 0 22.422 -22.298 0.000 0.00 0.00 N+0 HETATM 64 N UNK 0 14.387 -13.922 0.000 0.00 0.00 N+0 HETATM 65 N UNK 0 14.351 -22.299 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 14.351 -23.839 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 13.017 -26.149 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 13.017 -24.609 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 11.683 -23.839 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 26.636 -14.580 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 27.988 -16.277 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 29.214 -15.393 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 28.474 -17.738 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 30.486 -16.340 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 30.008 -17.738 0.000 0.00 0.00 C+0 HETATM 76 N UNK 0 31.910 -15.871 0.000 0.00 0.00 N+0 HETATM 77 O UNK 0 30.738 -18.991 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 33.101 -16.692 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 32.443 -14.320 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 34.472 -15.690 0.000 0.00 0.00 C+0 HETATM 81 N UNK 0 33.246 -18.270 0.000 0.00 0.00 N+0 HETATM 82 N UNK 0 34.057 -14.329 0.000 0.00 0.00 N+0 HETATM 83 C UNK 0 35.861 -16.304 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 34.724 -18.928 0.000 0.00 0.00 C+0 HETATM 85 N UNK 0 36.051 -17.954 0.000 0.00 0.00 N+0 HETATM 86 N UNK 0 37.096 -15.393 0.000 0.00 0.00 N+0 HETATM 87 O UNK 0 27.704 -19.071 0.000 0.00 0.00 O+0 HETATM 88 P UNK 0 14.351 -26.919 0.000 0.00 0.00 P+0 HETATM 89 O UNK 0 15.684 -26.149 0.000 0.00 0.00 O+0 HETATM 90 P UNK 0 17.018 -26.919 0.000 0.00 0.00 P+0 HETATM 91 O UNK 0 18.352 -26.149 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 14.351 -28.459 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 17.018 -28.459 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 19.892 -26.149 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 21.225 -26.919 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 22.471 -26.014 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 21.701 -28.384 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 23.241 -28.384 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 23.717 -26.919 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 20.931 -29.718 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 24.011 -29.718 0.000 0.00 0.00 O+0 HETATM 102 N UNK 0 25.051 -26.149 0.000 0.00 0.00 N+0 HETATM 103 C UNK 0 26.297 -27.055 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 27.542 -26.149 0.000 0.00 0.00 C+0 HETATM 105 N UNK 0 27.067 -24.685 0.000 0.00 0.00 N+0 HETATM 106 C UNK 0 25.527 -24.685 0.000 0.00 0.00 C+0 HETATM 107 N UNK 0 26.458 -28.586 0.000 0.00 0.00 N+0 HETATM 108 C UNK 0 27.864 -29.213 0.000 0.00 0.00 C+0 HETATM 109 N UNK 0 29.110 -28.307 0.000 0.00 0.00 N+0 HETATM 110 C UNK 0 28.949 -26.776 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 30.283 -26.006 0.000 0.00 0.00 O+0 HETATM 112 N UNK 0 28.026 -30.793 0.000 0.00 0.00 N+0 HETATM 113 O UNK 0 14.749 -25.432 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 17.417 -25.432 0.000 0.00 0.00 O+0 CONECT 1 22 8 37 CONECT 2 9 21 22 CONECT 3 4 9 17 CONECT 4 5 3 CONECT 5 10 24 4 CONECT 6 23 12 10 CONECT 7 23 11 44 CONECT 8 1 39 58 CONECT 9 3 2 58 CONECT 10 6 5 58 CONECT 11 7 52 58 CONECT 12 6 24 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 63 CONECT 16 15 CONECT 17 3 21 54 CONECT 18 21 19 CONECT 19 18 20 61 CONECT 20 19 CONECT 21 17 2 18 50 CONECT 22 2 1 46 CONECT 23 6 7 47 CONECT 24 12 5 48 49 CONECT 25 44 26 CONECT 26 25 27 CONECT 27 26 65 28 CONECT 28 27 CONECT 29 52 44 42 CONECT 30 38 31 CONECT 31 30 32 59 CONECT 32 31 CONECT 33 37 34 CONECT 34 33 35 CONECT 35 34 36 60 CONECT 36 35 CONECT 37 1 38 33 CONECT 38 39 37 30 51 CONECT 39 8 38 52 45 CONECT 40 41 CONECT 41 42 64 40 CONECT 42 29 41 CONECT 43 44 CONECT 44 7 29 25 43 CONECT 45 39 CONECT 46 22 CONECT 47 23 CONECT 48 24 CONECT 49 24 CONECT 50 21 CONECT 51 38 CONECT 52 11 29 39 53 CONECT 53 52 CONECT 54 17 56 CONECT 55 57 CONECT 56 54 57 CONECT 57 55 56 62 CONECT 58 11 8 9 10 CONECT 58 70 CONECT 59 31 CONECT 60 35 CONECT 61 19 CONECT 62 57 CONECT 63 15 CONECT 64 41 CONECT 65 27 66 CONECT 66 65 68 CONECT 67 68 88 CONECT 68 66 67 69 CONECT 69 68 CONECT 70 71 58 CONECT 71 70 72 73 CONECT 72 71 74 CONECT 73 71 75 87 CONECT 74 72 76 75 CONECT 75 73 77 74 CONECT 76 74 78 79 CONECT 77 75 CONECT 78 76 80 81 CONECT 79 76 82 CONECT 80 78 83 82 CONECT 81 78 84 CONECT 82 79 80 CONECT 83 80 85 86 CONECT 84 81 85 CONECT 85 83 84 CONECT 86 83 CONECT 87 73 CONECT 88 67 89 92 113 CONECT 89 88 90 CONECT 90 89 91 93 114 CONECT 91 90 94 CONECT 92 88 CONECT 93 90 CONECT 94 91 95 CONECT 95 94 96 97 CONECT 96 95 99 CONECT 97 95 98 100 CONECT 98 97 99 101 CONECT 99 98 96 102 CONECT 100 97 CONECT 101 98 CONECT 102 99 106 103 CONECT 103 102 107 104 CONECT 104 105 103 110 CONECT 105 104 106 CONECT 106 102 105 CONECT 107 103 108 CONECT 108 107 109 112 CONECT 109 108 110 CONECT 110 104 109 111 CONECT 111 110 CONECT 112 108 CONECT 113 88 CONECT 114 90 MASTER 0 0 0 0 0 0 0 0 114 0 254 0 END 3D PDB for #<Metabolite:0x00007f5a718ec2b8>COMPND HMDB0012185 HETATM 1 C1 UNL 1 -8.212 -10.149 -8.295 1.00 0.00 C HETATM 2 C2 UNL 1 -7.794 -9.284 -7.176 1.00 0.00 C HETATM 3 C3 UNL 1 -8.380 -9.501 -5.955 1.00 0.00 C HETATM 4 N1 UNL 1 -7.841 -9.023 -4.879 1.00 0.00 N1+ HETATM 5 C4 UNL 1 -8.177 -9.653 -3.825 1.00 0.00 C HETATM 6 C5 UNL 1 -7.404 -9.794 -2.702 1.00 0.00 C HETATM 7 C6 UNL 1 -6.330 -9.102 -2.242 1.00 0.00 C HETATM 8 N2 UNL 1 -5.808 -8.049 -2.789 1.00 0.00 N1+ HETATM 9 C7 UNL 1 -4.754 -7.589 -2.194 1.00 0.00 C HETATM 10 C8 UNL 1 -3.990 -6.469 -2.634 1.00 0.00 C HETATM 11 C9 UNL 1 -2.660 -6.225 -2.053 1.00 0.00 C HETATM 12 C10 UNL 1 -4.389 -5.625 -3.633 1.00 0.00 C HETATM 13 N3 UNL 1 -5.127 -6.114 -4.592 1.00 0.00 N HETATM 14 C11 UNL 1 -4.637 -5.773 -5.869 1.00 0.00 C HETATM 15 C12 UNL 1 -4.361 -4.249 -5.596 1.00 0.00 C HETATM 16 C13 UNL 1 -3.309 -3.599 -6.579 1.00 0.00 C HETATM 17 C14 UNL 1 -3.845 -2.975 -7.808 1.00 0.00 C HETATM 18 N4 UNL 1 -4.729 -1.960 -7.753 1.00 0.00 N HETATM 19 O1 UNL 1 -3.446 -3.325 -8.939 1.00 0.00 O HETATM 20 C15 UNL 1 -4.096 -4.212 -4.009 1.00 0.00 C HETATM 21 C16 UNL 1 -2.694 -3.602 -3.660 1.00 0.00 C HETATM 22 C17 UNL 1 -5.197 -3.297 -3.308 1.00 0.00 C HETATM 23 C18 UNL 1 -5.397 -3.351 -1.756 1.00 0.00 C HETATM 24 C19 UNL 1 -4.515 -2.474 -0.948 1.00 0.00 C HETATM 25 O2 UNL 1 -3.591 -3.000 -0.285 1.00 0.00 O HETATM 26 N5 UNL 1 -4.651 -1.130 -0.779 1.00 0.00 N HETATM 27 C20 UNL 1 -5.661 -0.273 -1.319 1.00 0.00 C HETATM 28 C21 UNL 1 -5.052 1.051 -1.860 1.00 0.00 C HETATM 29 C22 UNL 1 -6.172 1.975 -2.418 1.00 0.00 C HETATM 30 O3 UNL 1 -4.064 0.676 -2.852 1.00 0.00 O HETATM 31 P1 UNL 1 -3.109 1.815 -3.448 1.00 0.00 P HETATM 32 O4 UNL 1 -3.850 2.628 -4.417 1.00 0.00 O HETATM 33 O5 UNL 1 -1.918 1.059 -4.171 1.00 0.00 O HETATM 34 O6 UNL 1 -2.520 2.677 -2.243 1.00 0.00 O HETATM 35 P2 UNL 1 -1.600 3.914 -2.655 1.00 0.00 P HETATM 36 O7 UNL 1 -0.477 3.527 -3.515 1.00 0.00 O HETATM 37 O8 UNL 1 -2.490 5.014 -3.371 1.00 0.00 O HETATM 38 O9 UNL 1 -1.064 4.582 -1.305 1.00 0.00 O HETATM 39 C23 UNL 1 -0.135 3.777 -0.553 1.00 0.00 C HETATM 40 C24 UNL 1 0.028 4.407 0.850 1.00 0.00 C HETATM 41 O10 UNL 1 -1.255 4.564 1.480 1.00 0.00 O HETATM 42 C25 UNL 1 -1.196 4.080 2.833 1.00 0.00 C HETATM 43 N6 UNL 1 -1.941 2.855 2.999 1.00 0.00 N HETATM 44 C26 UNL 1 -2.435 2.035 2.038 1.00 0.00 C HETATM 45 N7 UNL 1 -3.069 0.968 2.560 1.00 0.00 N HETATM 46 C27 UNL 1 -2.986 1.124 3.887 1.00 0.00 C HETATM 47 C28 UNL 1 -3.470 0.343 4.950 1.00 0.00 C HETATM 48 O11 UNL 1 -4.086 -0.726 4.746 1.00 0.00 O HETATM 49 N8 UNL 1 -3.259 0.786 6.221 1.00 0.00 N HETATM 50 C29 UNL 1 -2.591 1.950 6.474 1.00 0.00 C HETATM 51 N9 UNL 1 -2.423 2.361 7.740 1.00 0.00 N HETATM 52 N10 UNL 1 -2.102 2.703 5.450 1.00 0.00 N HETATM 53 C30 UNL 1 -2.297 2.297 4.170 1.00 0.00 C HETATM 54 C31 UNL 1 0.305 3.917 3.175 1.00 0.00 C HETATM 55 O12 UNL 1 0.854 5.134 3.684 1.00 0.00 O HETATM 56 C32 UNL 1 0.911 3.577 1.808 1.00 0.00 C HETATM 57 O13 UNL 1 2.295 3.905 1.720 1.00 0.00 O HETATM 58 C33 UNL 1 -5.595 -6.368 -7.008 1.00 0.00 C HETATM 59 C34 UNL 1 -6.612 -5.240 -7.429 1.00 0.00 C HETATM 60 N11 UNL 1 -6.454 -7.395 -6.545 1.00 0.00 N1+ HETATM 61 C35 UNL 1 -6.812 -8.294 -7.408 1.00 0.00 C HETATM 62 C36 UNL 1 -6.069 -8.096 -8.661 1.00 0.00 C HETATM 63 C37 UNL 1 -6.959 -7.537 -9.844 1.00 0.00 C HETATM 64 C38 UNL 1 -6.620 -8.088 -11.260 1.00 0.00 C HETATM 65 C39 UNL 1 -7.027 -7.156 -12.336 1.00 0.00 C HETATM 66 N12 UNL 1 -8.302 -6.743 -12.451 1.00 0.00 N HETATM 67 O14 UNL 1 -6.182 -6.712 -13.146 1.00 0.00 O HETATM 68 C40 UNL 1 -4.871 -7.195 -8.168 1.00 0.00 C HETATM 69 C41 UNL 1 -4.227 -6.315 -9.300 1.00 0.00 C HETATM 70 C42 UNL 1 -3.670 -8.161 -7.730 1.00 0.00 C HETATM 71 C43 UNL 1 -3.883 -9.133 -6.628 1.00 0.00 C HETATM 72 N13 UNL 1 -3.901 -10.457 -6.861 1.00 0.00 N HETATM 73 O15 UNL 1 -4.013 -8.761 -5.441 1.00 0.00 O HETATM 74 CO1 UNL 1 -6.826 -7.282 -4.459 1.00 0.00 CO2- HETATM 75 C44 UNL 1 -8.168 -6.102 -3.019 1.00 0.00 C HETATM 76 C45 UNL 1 -9.571 -5.790 -3.591 1.00 0.00 C HETATM 77 O16 UNL 1 -10.489 -5.463 -2.537 1.00 0.00 O HETATM 78 C46 UNL 1 -10.541 -4.034 -2.368 1.00 0.00 C HETATM 79 N14 UNL 1 -9.924 -3.583 -1.143 1.00 0.00 N HETATM 80 C47 UNL 1 -9.269 -4.321 -0.214 1.00 0.00 C HETATM 81 N15 UNL 1 -8.808 -3.558 0.796 1.00 0.00 N HETATM 82 C48 UNL 1 -9.190 -2.308 0.507 1.00 0.00 C HETATM 83 C49 UNL 1 -8.996 -1.092 1.183 1.00 0.00 C HETATM 84 N16 UNL 1 -8.309 -1.021 2.337 1.00 0.00 N HETATM 85 N17 UNL 1 -9.528 0.034 0.632 1.00 0.00 N HETATM 86 C50 UNL 1 -10.227 0.006 -0.537 1.00 0.00 C HETATM 87 N18 UNL 1 -10.410 -1.168 -1.203 1.00 0.00 N HETATM 88 C51 UNL 1 -9.896 -2.315 -0.690 1.00 0.00 C HETATM 89 C52 UNL 1 -9.912 -3.401 -3.638 1.00 0.00 C HETATM 90 O17 UNL 1 -10.759 -2.428 -4.248 1.00 0.00 O HETATM 91 C53 UNL 1 -9.639 -4.598 -4.564 1.00 0.00 C HETATM 92 O18 UNL 1 -10.688 -4.785 -5.513 1.00 0.00 O HETATM 93 C54 UNL 1 -4.470 -8.415 -1.008 1.00 0.00 C HETATM 94 C55 UNL 1 -4.220 -7.689 0.376 1.00 0.00 C HETATM 95 C56 UNL 1 -3.359 -8.550 1.352 1.00 0.00 C HETATM 96 C57 UNL 1 -2.981 -7.849 2.598 1.00 0.00 C HETATM 97 N19 UNL 1 -2.125 -6.809 2.574 1.00 0.00 N HETATM 98 O19 UNL 1 -3.421 -8.226 3.708 1.00 0.00 O HETATM 99 C58 UNL 1 -5.627 -9.486 -1.015 1.00 0.00 C HETATM 100 C59 UNL 1 -6.633 -9.439 0.198 1.00 0.00 C HETATM 101 C60 UNL 1 -5.026 -10.932 -1.117 1.00 0.00 C HETATM 102 C61 UNL 1 -9.426 -10.357 -4.029 1.00 0.00 C HETATM 103 C62 UNL 1 -10.614 -9.875 -3.126 1.00 0.00 C HETATM 104 C63 UNL 1 -10.536 -10.219 -1.613 1.00 0.00 C HETATM 105 C64 UNL 1 -11.815 -9.926 -0.927 1.00 0.00 C HETATM 106 N20 UNL 1 -12.288 -8.668 -0.846 1.00 0.00 N HETATM 107 O20 UNL 1 -12.494 -10.846 -0.418 1.00 0.00 O HETATM 108 C65 UNL 1 -9.640 -10.219 -5.592 1.00 0.00 C HETATM 109 C66 UNL 1 -10.802 -9.245 -6.031 1.00 0.00 C HETATM 110 C67 UNL 1 -9.933 -11.664 -6.177 1.00 0.00 C HETATM 111 C68 UNL 1 -11.156 -12.328 -5.654 1.00 0.00 C HETATM 112 N21 UNL 1 -12.336 -12.219 -6.301 1.00 0.00 N HETATM 113 O21 UNL 1 -11.120 -13.008 -4.603 1.00 0.00 O HETATM 114 H1 UNL 1 -7.684 -10.025 -9.231 1.00 0.00 H HETATM 115 H2 UNL 1 -8.019 -11.191 -8.035 1.00 0.00 H HETATM 116 H3 UNL 1 -9.263 -9.993 -8.536 1.00 0.00 H HETATM 117 H4 UNL 1 -7.671 -10.576 -2.152 1.00 0.00 H HETATM 118 H5 UNL 1 -2.691 -5.402 -1.340 1.00 0.00 H HETATM 119 H6 UNL 1 -1.927 -6.018 -2.833 1.00 0.00 H HETATM 120 H7 UNL 1 -2.239 -7.089 -1.544 1.00 0.00 H HETATM 121 H8 UNL 1 -3.658 -6.238 -5.964 1.00 0.00 H HETATM 122 H9 UNL 1 -5.278 -3.693 -5.773 1.00 0.00 H HETATM 123 H10 UNL 1 -2.801 -2.763 -6.109 1.00 0.00 H HETATM 124 H11 UNL 1 -2.536 -4.329 -6.828 1.00 0.00 H HETATM 125 H12 UNL 1 -5.047 -1.548 -8.572 1.00 0.00 H HETATM 126 H13 UNL 1 -5.043 -1.627 -6.897 1.00 0.00 H HETATM 127 H14 UNL 1 -1.896 -4.140 -4.173 1.00 0.00 H HETATM 128 H15 UNL 1 -2.644 -2.551 -3.950 1.00 0.00 H HETATM 129 H16 UNL 1 -2.490 -3.598 -2.598 1.00 0.00 H HETATM 130 H17 UNL 1 -6.174 -3.573 -3.717 1.00 0.00 H HETATM 131 H18 UNL 1 -5.046 -2.257 -3.612 1.00 0.00 H HETATM 132 H19 UNL 1 -6.428 -3.070 -1.519 1.00 0.00 H HETATM 133 H20 UNL 1 -5.301 -4.380 -1.410 1.00 0.00 H HETATM 134 H21 UNL 1 -3.993 -0.710 -0.204 1.00 0.00 H HETATM 135 H22 UNL 1 -6.350 -0.043 -0.504 1.00 0.00 H HETATM 136 H23 UNL 1 -6.232 -0.759 -2.111 1.00 0.00 H HETATM 137 H24 UNL 1 -4.574 1.557 -1.013 1.00 0.00 H HETATM 138 H25 UNL 1 -6.992 2.076 -1.703 1.00 0.00 H HETATM 139 H26 UNL 1 -5.780 2.975 -2.614 1.00 0.00 H HETATM 140 H27 UNL 1 -6.564 1.562 -3.349 1.00 0.00 H HETATM 141 H28 UNL 1 -1.500 0.530 -3.462 1.00 0.00 H HETATM 142 H29 UNL 1 -3.194 5.226 -2.722 1.00 0.00 H HETATM 143 H30 UNL 1 -0.488 2.748 -0.435 1.00 0.00 H HETATM 144 H31 UNL 1 0.838 3.763 -1.054 1.00 0.00 H HETATM 145 H32 UNL 1 0.457 5.409 0.737 1.00 0.00 H HETATM 146 H33 UNL 1 -1.653 4.844 3.469 1.00 0.00 H HETATM 147 H34 UNL 1 -2.347 2.187 1.034 1.00 0.00 H HETATM 148 H35 UNL 1 -3.595 0.261 6.965 1.00 0.00 H HETATM 149 H36 UNL 1 -1.964 3.196 7.923 1.00 0.00 H HETATM 150 H37 UNL 1 -2.770 1.832 8.476 1.00 0.00 H HETATM 151 H38 UNL 1 0.491 3.118 3.898 1.00 0.00 H HETATM 152 H39 UNL 1 0.406 5.275 4.544 1.00 0.00 H HETATM 153 H40 UNL 1 0.795 2.505 1.618 1.00 0.00 H HETATM 154 H41 UNL 1 2.551 3.676 0.803 1.00 0.00 H HETATM 155 H42 UNL 1 -6.141 -4.473 -8.037 1.00 0.00 H HETATM 156 H43 UNL 1 -7.024 -4.761 -6.547 1.00 0.00 H HETATM 157 H44 UNL 1 -7.484 -5.608 -7.963 1.00 0.00 H HETATM 158 H45 UNL 1 -5.677 -9.068 -8.979 1.00 0.00 H HETATM 159 H46 UNL 1 -6.893 -6.458 -9.891 1.00 0.00 H HETATM 160 H47 UNL 1 -8.014 -7.744 -9.661 1.00 0.00 H HETATM 161 H48 UNL 1 -5.549 -8.285 -11.338 1.00 0.00 H HETATM 162 H49 UNL 1 -7.138 -9.033 -11.418 1.00 0.00 H HETATM 163 H50 UNL 1 -8.545 -6.107 -13.142 1.00 0.00 H HETATM 164 H51 UNL 1 -8.979 -7.070 -11.835 1.00 0.00 H HETATM 165 H52 UNL 1 -4.875 -5.514 -9.642 1.00 0.00 H HETATM 166 H53 UNL 1 -3.299 -5.860 -8.954 1.00 0.00 H HETATM 167 H54 UNL 1 -3.979 -6.926 -10.171 1.00 0.00 H HETATM 168 H55 UNL 1 -2.774 -7.591 -7.470 1.00 0.00 H HETATM 169 H56 UNL 1 -3.373 -8.739 -8.613 1.00 0.00 H HETATM 170 H57 UNL 1 -4.026 -11.081 -6.128 1.00 0.00 H HETATM 171 H58 UNL 1 -3.786 -10.791 -7.765 1.00 0.00 H HETATM 172 H59 UNL 1 -7.656 -5.193 -2.717 1.00 0.00 H HETATM 173 H60 UNL 1 -8.290 -6.723 -2.131 1.00 0.00 H HETATM 174 H61 UNL 1 -9.927 -6.694 -4.081 1.00 0.00 H HETATM 175 H62 UNL 1 -11.602 -3.779 -2.319 1.00 0.00 H HETATM 176 H63 UNL 1 -9.131 -5.331 -0.253 1.00 0.00 H HETATM 177 H64 UNL 1 -8.198 -0.168 2.786 1.00 0.00 H HETATM 178 H65 UNL 1 -7.927 -1.823 2.726 1.00 0.00 H HETATM 179 H66 UNL 1 -10.617 0.871 -0.913 1.00 0.00 H HETATM 180 H67 UNL 1 -8.962 -2.913 -3.397 1.00 0.00 H HETATM 181 H68 UNL 1 -10.884 -1.735 -3.567 1.00 0.00 H HETATM 182 H69 UNL 1 -8.705 -4.462 -5.104 1.00 0.00 H HETATM 183 H70 UNL 1 -10.420 -5.569 -6.035 1.00 0.00 H HETATM 184 H71 UNL 1 -3.532 -8.917 -1.270 1.00 0.00 H HETATM 185 H72 UNL 1 -3.707 -6.744 0.239 1.00 0.00 H HETATM 186 H73 UNL 1 -5.154 -7.405 0.855 1.00 0.00 H HETATM 187 H74 UNL 1 -3.893 -9.467 1.606 1.00 0.00 H HETATM 188 H75 UNL 1 -2.435 -8.854 0.854 1.00 0.00 H HETATM 189 H76 UNL 1 -1.863 -6.376 3.403 1.00 0.00 H HETATM 190 H77 UNL 1 -1.761 -6.496 1.729 1.00 0.00 H HETATM 191 H78 UNL 1 -7.144 -8.474 0.254 1.00 0.00 H HETATM 192 H79 UNL 1 -6.123 -9.614 1.144 1.00 0.00 H HETATM 193 H80 UNL 1 -7.399 -10.213 0.122 1.00 0.00 H HETATM 194 H81 UNL 1 -4.441 -11.051 -2.033 1.00 0.00 H HETATM 195 H82 UNL 1 -4.368 -11.126 -0.269 1.00 0.00 H HETATM 196 H83 UNL 1 -5.806 -11.697 -1.114 1.00 0.00 H HETATM 197 H84 UNL 1 -9.230 -11.403 -3.765 1.00 0.00 H HETATM 198 H85 UNL 1 -11.525 -10.346 -3.502 1.00 0.00 H HETATM 199 H86 UNL 1 -10.729 -8.794 -3.227 1.00 0.00 H HETATM 200 H87 UNL 1 -10.290 -11.279 -1.496 1.00 0.00 H HETATM 201 H88 UNL 1 -9.749 -9.634 -1.133 1.00 0.00 H HETATM 202 H89 UNL 1 -13.134 -8.495 -0.404 1.00 0.00 H HETATM 203 H90 UNL 1 -11.789 -7.933 -1.236 1.00 0.00 H HETATM 204 H91 UNL 1 -11.772 -9.581 -5.667 1.00 0.00 H HETATM 205 H92 UNL 1 -10.650 -8.231 -5.660 1.00 0.00 H HETATM 206 H93 UNL 1 -10.879 -9.182 -7.116 1.00 0.00 H HETATM 207 H94 UNL 1 -9.075 -12.321 -6.005 1.00 0.00 H HETATM 208 H95 UNL 1 -10.087 -11.633 -7.250 1.00 0.00 H HETATM 209 H96 UNL 1 -13.132 -12.651 -5.950 1.00 0.00 H HETATM 210 H97 UNL 1 -12.393 -11.703 -7.123 1.00 0.00 H CONECT 1 2 114 115 116 CONECT 2 3 3 61 CONECT 3 4 108 CONECT 4 5 5 74 CONECT 5 6 102 CONECT 6 7 7 117 CONECT 7 8 99 CONECT 8 9 9 74 CONECT 9 10 93 CONECT 10 11 12 12 CONECT 11 118 119 120 CONECT 12 13 20 CONECT 13 14 74 CONECT 14 15 58 121 CONECT 15 16 20 122 CONECT 16 17 123 124 CONECT 17 18 19 19 CONECT 18 125 126 CONECT 20 21 22 CONECT 21 127 128 129 CONECT 22 23 130 131 CONECT 23 24 132 133 CONECT 24 25 25 26 CONECT 26 27 134 CONECT 27 28 135 136 CONECT 28 29 30 137 CONECT 29 138 139 140 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 141 CONECT 34 35 CONECT 35 36 36 37 38 CONECT 37 142 CONECT 38 39 CONECT 39 40 143 144 CONECT 40 41 56 145 CONECT 41 42 CONECT 42 43 54 146 CONECT 43 44 53 CONECT 44 45 45 147 CONECT 45 46 CONECT 46 47 53 53 CONECT 47 48 48 49 CONECT 49 50 148 CONECT 50 51 52 52 CONECT 51 149 150 CONECT 52 53 CONECT 54 55 56 151 CONECT 55 152 CONECT 56 57 153 CONECT 57 154 CONECT 58 59 60 68 CONECT 59 155 156 157 CONECT 60 61 61 74 CONECT 61 62 CONECT 62 63 68 158 CONECT 63 64 159 160 CONECT 64 65 161 162 CONECT 65 66 67 67 CONECT 66 163 164 CONECT 68 69 70 CONECT 69 165 166 167 CONECT 70 71 168 169 CONECT 71 72 73 73 CONECT 72 170 171 CONECT 74 75 CONECT 75 76 172 173 CONECT 76 77 91 174 CONECT 77 78 CONECT 78 79 89 175 CONECT 79 80 88 CONECT 80 81 81 176 CONECT 81 82 CONECT 82 83 83 88 CONECT 83 84 85 CONECT 84 177 178 CONECT 85 86 86 CONECT 86 87 179 CONECT 87 88 88 CONECT 89 90 91 180 CONECT 90 181 CONECT 91 92 182 CONECT 92 183 CONECT 93 94 99 184 CONECT 94 95 185 186 CONECT 95 96 187 188 CONECT 96 97 98 98 CONECT 97 189 190 CONECT 99 100 101 CONECT 100 191 192 193 CONECT 101 194 195 196 CONECT 102 103 108 197 CONECT 103 104 198 199 CONECT 104 105 200 201 CONECT 105 106 107 107 CONECT 106 202 203 CONECT 108 109 110 CONECT 109 204 205 206 CONECT 110 111 207 208 CONECT 111 112 113 113 CONECT 112 209 210 END SMILES for #<Metabolite:0x00007f5a718ec2b8>[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC5=C1N=CN=C5N)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O INCHI for #<Metabolite:0x00007f5a718ec2b8>InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 3D Structure for #<Metabolite:0x00007f5a718ec2b8> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C68H97CoN21O21P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1665.5066 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1664.597512489 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,4S,5S,9S,10S,15S,19R,20R,21R)-19-(2-{[(2R)-2-({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)propyl]carbamoyl}ethyl)-1-{[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,4S,5S,9S,10S,15S,19R,20R,21R)-19-(2-{[(2R)-2-[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]propyl]carbamoyl}ethyl)-1-{[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}-5,10,15-tris(2-carbamoylethyl)-4,9,20-tris(carbamoylmethyl)-3,4,7,9,14,14,17,19-octamethyl-2lambda5,22,23lambda5,24lambda5-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaene-2,23,24-tris(ylium)-1,1-diuide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=C(N)NC4=O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC5=C1N=CN=C5N)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-1/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IQTYKHRKNGVJEO-RRMAJTJESA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Nucleosides, nucleotides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Purine nucleotides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Purine ribonucleotides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Purine ribonucleoside diphosphates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0012185 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29368592 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | ADENOSYLCOBINAMIDE-GDP | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 2479 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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