Showing metabocard for Undecaprenyl-diphospho N-acetylglucosamine-N-acetylmannosaminuronate-N-acetamido-4,6-dideoxy-D-galactose (MMDBc0031641)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 01:42:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 19:51:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0031641 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Undecaprenyl-diphospho N-acetylglucosamine-N-acetylmannosaminuronate-N-acetamido-4,6-dideoxy-D-galactose | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Undecaprenyl-diphospho N-acetylglucosamine-N-acetylmannosaminuronate-N-acetamido-4,6-dideoxy-D-galactose is an intermediate in enterobacterial common antigen (ECA) synthesis. It is a substrate for 4-alpha-L-fucosyltransferase (wecF) This enzyme catalyzes the synthesis of Und-PP-GlcNAc-ManNAcA-Fuc4NAc (Lipid III), the third lipid-linked intermediate involved in ECA synthesis. Enterobacterial common antigen (ECA) is an outer membrane glycolipid similar to LPS that is common to all members of Enterobacteriaceae. The carbohydrate portion consists of N-acetyl-glucosamine, N-acetyl-D-mannosaminuronic acid and 4-acetamido-4,6-dideoxy-D-galactose. These amino sugars form trisaccharide repeat units which are part of linear heteropolysaccharide chains. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fece9d820b0>
Mrv0541 02241203552D
106108 0 0 1 0 999 V2000
12.0949 -14.3876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D MOL for #<Metabolite:0x00007fece9d820b0>HMDB0012307
RDKit 3D
Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6...
235237 0 0 0 0 0 0 0 0999 V2000
-1.3236 3.1941 -10.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 1.9659 -9.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0044 1.2453 -5.9430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0131 1.3522 -4.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 0.4793 -6.5172 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2264 -0.8304 -6.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for #<Metabolite:0x00007fece9d820b0>
Mrv0541 02241203552D
106108 0 0 1 0 999 V2000
12.0949 -14.3876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.0949 -15.2126 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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14.9529 -14.3876 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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3.5449 -20.2743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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51 57 1 0 0 0 0
59 58 1 0 0 0 0
60 59 2 0 0 0 0
61 59 1 0 0 0 0
62 60 1 0 0 0 0
56 62 1 0 0 0 0
64 63 1 0 0 0 0
65 64 2 0 0 0 0
66 64 1 0 0 0 0
67 65 1 0 0 0 0
61 67 1 0 0 0 0
69 68 1 0 0 0 0
70 69 2 0 0 0 0
71 69 1 0 0 0 0
72 70 1 0 0 0 0
66 72 1 0 0 0 0
74 73 1 0 0 0 0
75 74 2 0 0 0 0
76 74 1 0 0 0 0
77 75 1 0 0 0 0
71 77 1 0 0 0 0
79 78 1 0 0 0 0
80 79 2 0 0 0 0
81 79 1 0 0 0 0
82 80 1 0 0 0 0
76 82 1 0 0 0 0
84 83 1 0 0 0 0
85 84 2 0 0 0 0
86 84 1 0 0 0 0
87 85 1 0 0 0 0
81 87 1 0 0 0 0
89 88 1 0 0 0 0
90 89 2 0 0 0 0
91 89 1 0 0 0 0
92 90 1 0 0 0 0
86 92 1 0 0 0 0
93 33 1 0 0 0 0
95 94 1 0 0 0 0
96 94 1 0 0 0 0
97 95 1 0 0 0 0
98 96 1 0 0 0 0
99 97 1 0 0 0 0
99 98 1 0 0 0 0
94 30 1 6 0 0 0
98100 1 1 0 0 0
101 99 1 0 0 0 0
97102 1 1 0 0 0
95103 1 6 0 0 0
104101 1 0 0 0 0
105104 1 0 0 0 0
106104 2 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031641
> <DATABASE_NAME>
MIME
> <SMILES>
OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@H]2O[C@H](C)C(NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1NC(=O)C
> <INCHI_IDENTIFIER>
InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/b51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+/t61-,65-,66?,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1
> <INCHI_KEY>
PSONHUYFSWYIME-JNYPHZTQSA-N
> <FORMULA>
C79H129N3O22P2
> <MOLECULAR_WEIGHT>
1534.824
> <EXACT_MASS>
1533.854295851
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
172.90132789523102
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5S,6R)-5-acetamido-3-{[(2R,3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
6.83
> <JCHEM_LOGP>
11.81985346633333
> <ALOGPS_LOGS>
-5.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.9734413993441087
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.724039020353275
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9332657109249825
> <JCHEM_POLAR_SURFACE_AREA>
374.19
> <JCHEM_REFRACTIVITY>
415.7498999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
46
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.95e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S,6R)-5-acetamido-3-{[(2R,3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxyphosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x00007fece9d820b0>HMDB0012307
RDKit 3D
Undecaprenyl N-acetyl-glucosaminyl-N-acetyl-mannosaminuronate-4-acetamido-4,6...
235237 0 0 0 0 0 0 0 0999 V2000
-1.3236 3.1941 -10.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 1.9659 -9.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 1.2482 -9.5924 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3185 1.6014 -8.7083 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3287 0.3992 -7.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3141 0.7419 -6.4119 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2901 1.7511 -6.2497 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0044 1.2453 -5.9430 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0131 1.3522 -4.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 0.4793 -6.5172 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2264 -0.8304 -6.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3204 -1.1120 -5.2808 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1717 -2.1977 -5.8935 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2046 -1.5982 -6.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4099 -1.7823 -6.6034 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7766 -0.8498 -7.8693 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8772 -2.9089 -4.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0881 -3.6614 -4.0661 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5351 -3.3126 -2.7676 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0580 -4.3730 -2.0612 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2990 -4.6865 -0.7826 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6935 -6.0723 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9354 -6.3228 0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0763 -4.6717 0.3483 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7501 -3.5063 0.6037 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9193 -2.4109 0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1391 -1.7862 2.4178 P 0 0 0 0 0 5 0 0 0 0 0 0
5.7223 -2.8689 3.3315 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2456 -0.5073 2.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 -1.2618 3.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8692 -1.2834 4.8164 P 0 0 0 0 0 5 0 0 0 0 0 0
3.7573 -2.7147 5.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4016 -0.6738 5.2866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7276 -0.3709 5.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9702 -1.1258 6.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0242 -0.2820 7.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2887 -0.4266 7.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8227 -1.5056 6.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 0.3725 8.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2028 1.2091 7.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5584 2.2497 6.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8032 3.5482 6.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 3.9378 7.7638 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1746 4.6073 5.8607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2286 5.4379 5.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6288 6.5386 4.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7334 6.5865 3.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 5.5812 2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1246 7.7380 2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 7.1034 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9388 6.5007 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1881 6.8542 2.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 7.7916 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2787 6.3888 2.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 5.5659 4.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2895 4.2741 4.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2165 3.3669 3.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8613 3.5857 1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 2.1086 3.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3372 1.9246 2.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4548 0.6956 2.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 0.7802 2.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 2.1067 2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 -0.3126 3.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6826 -0.6046 2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7205 -1.5592 2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9382 -2.7228 1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0742 -3.3197 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2264 -3.4604 2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3128 -2.6117 2.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6683 -1.5999 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6573 -0.3424 1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2531 0.3771 3.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1041 0.5792 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7541 1.1900 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1025 -0.0150 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5649 0.1570 -1.7231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6211 1.5738 -2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1378 -0.8803 -2.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7791 -1.0987 -3.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7364 -1.6458 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5856 -1.1315 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2745 0.2412 -2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 -1.9044 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1823 -1.4673 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 -2.3804 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7352 -3.1926 1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8984 -4.0355 2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5045 -3.3985 2.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7143 -3.2697 -0.5073 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8594 -1.8781 -0.8930 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0904 -1.1916 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1920 0.2231 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1080 -1.7784 -0.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5027 -4.1754 -1.7039 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9860 -5.4463 -1.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6723 -3.1670 -4.1792 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7705 -3.7954 -3.2726 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7315 -4.6507 -3.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2293 -5.3236 -2.8074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 -4.8423 -4.9680 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7385 -1.6633 -4.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5834 -1.4027 -2.9037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0127 0.4750 -7.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 -0.3657 -8.1828 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9360 -0.8311 -9.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 3.7472 -10.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 2.9898 -11.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5916 3.9236 -9.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5194 2.2008 -8.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2573 -0.1675 -8.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7021 -0.1359 -5.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9004 2.5153 -5.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1212 2.2893 -6.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9158 1.5333 -4.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0784 1.0288 -6.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9617 -0.2193 -5.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5841 -2.8774 -6.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1821 -1.3105 -8.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2115 -4.7513 -4.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9991 -5.2594 -2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5534 -3.8818 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5639 -6.7736 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1523 -6.2318 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6259 -7.2589 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3063 -3.6777 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1541 0.0765 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6404 -0.9606 6.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 -1.5909 7.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 -1.9791 6.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4791 0.4871 7.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 -1.4694 6.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5522 -1.3174 5.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 -2.5056 6.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7408 -0.3679 8.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 1.0047 8.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9459 0.6151 6.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8273 1.7449 8.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8801 1.9778 5.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 3.4819 7.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3100 3.6072 8.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 5.0533 7.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5925 4.1217 5.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5361 5.2909 6.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8438 4.8175 4.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9431 5.9000 5.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0782 7.3455 4.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 6.0927 1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 5.1680 2.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6700 4.8083 1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 8.2889 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6537 8.4047 3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3669 7.8794 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5536 6.3112 0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6336 5.8203 3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1313 8.8100 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6391 7.9078 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2009 7.3440 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 6.0066 2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7339 7.3761 3.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2032 6.2210 4.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 5.5561 4.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7493 3.9286 4.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9650 3.7609 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4227 4.3107 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 2.5890 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1409 1.2598 3.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0440 2.0159 4.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 2.7969 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 1.7306 1.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0079 -0.2562 2.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5100 2.0929 2.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2503 2.4370 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0096 2.8061 3.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2641 -0.0808 4.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1941 -0.8447 1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7567 -4.3512 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1724 -2.7394 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0009 -2.0759 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2925 0.8732 2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0164 1.2064 3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4014 -0.2446 3.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5026 -0.0070 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7909 1.3445 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9796 1.9771 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1903 1.4713 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0793 -0.9846 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6403 1.8531 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6380 -1.8869 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4175 0.2323 -3.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9171 1.0061 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 0.5227 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3866 -1.8906 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8193 -2.9937 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0282 -1.4546 0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 -0.4203 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8337 -2.3119 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2999 -3.6919 3.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7047 -3.8893 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5924 -5.0922 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3657 -2.9747 3.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 -3.0346 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6329 -4.5210 2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7350 -3.5801 -0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0127 -1.3884 -1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2267 0.4568 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4836 0.4827 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9372 0.8260 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1186 -3.8295 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7571 -5.7311 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3098 -3.4349 -5.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8656 -3.6339 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3153 -6.4202 -3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1108 -5.2660 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 -4.8481 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 -1.2354 -3.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 -0.7013 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9168 -1.2531 -7.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2345 -1.8998 -9.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 -0.2391 -10.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1229 -0.8060 -10.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
13 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
27 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 1 0
36 37 2 0
37 38 1 0
37 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
52 53 1 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 2 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 2 0
72 73 1 0
72 74 1 0
74 75 1 0
75 76 1 0
76 77 2 0
77 78 1 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 2 0
82 83 1 0
82 84 1 0
84 85 1 0
85 86 1 0
86 87 2 3
87 88 1 0
87 89 1 0
25 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
92 94 2 0
90 95 1 0
95 96 1 0
18 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
99101 2 0
97102 1 0
102103 1 0
10104 1 0
104105 1 0
105106 1 0
105 5 1 0
102 12 1 0
95 20 1 0
1107 1 0
1108 1 0
1109 1 0
4110 1 0
5111 1 0
6112 1 1
7113 1 0
8114 1 6
9115 1 0
10116 1 6
12117 1 1
13118 1 6
16119 1 0
18120 1 6
20121 1 6
21122 1 1
22123 1 0
22124 1 0
23125 1 0
25126 1 1
29127 1 0
33128 1 0
35129 1 0
35130 1 0
36131 1 0
38132 1 0
38133 1 0
38134 1 0
39135 1 0
39136 1 0
40137 1 0
40138 1 0
41139 1 0
43140 1 0
43141 1 0
43142 1 0
44143 1 0
44144 1 0
45145 1 0
45146 1 0
46147 1 0
48148 1 0
48149 1 0
48150 1 0
49151 1 0
49152 1 0
50153 1 0
50154 1 0
51155 1 0
53156 1 0
53157 1 0
53158 1 0
54159 1 0
54160 1 0
55161 1 0
55162 1 0
56163 1 0
58164 1 0
58165 1 0
58166 1 0
59167 1 0
59168 1 0
60169 1 0
60170 1 0
61171 1 0
63172 1 0
63173 1 0
63174 1 0
64175 1 0
64176 1 0
65177 1 0
65178 1 0
66179 1 0
68180 1 0
68181 1 0
68182 1 0
69183 1 0
69184 1 0
70185 1 0
70186 1 0
71187 1 0
73188 1 0
73189 1 0
73190 1 0
74191 1 0
74192 1 0
75193 1 0
75194 1 0
76195 1 0
78196 1 0
78197 1 0
78198 1 0
79199 1 0
79200 1 0
80201 1 0
80202 1 0
81203 1 0
83204 1 0
83205 1 0
83206 1 0
84207 1 0
84208 1 0
85209 1 0
85210 1 0
86211 1 0
88212 1 0
88213 1 0
88214 1 0
89215 1 0
89216 1 0
89217 1 0
90218 1 1
91219 1 0
93220 1 0
93221 1 0
93222 1 0
95223 1 6
96224 1 0
97225 1 6
98226 1 0
100227 1 0
100228 1 0
100229 1 0
102230 1 1
103231 1 0
105232 1 1
106233 1 0
106234 1 0
106235 1 0
M END
PDB for #<Metabolite:0x00007fece9d820b0>HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 22.577 -26.857 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 22.577 -28.397 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 21.244 -26.087 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 21.244 -29.167 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 19.910 -26.857 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 19.910 -28.397 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 18.576 -29.167 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 21.244 -30.707 0.000 0.00 0.00 O+0 HETATM 9 N UNK 0 23.911 -29.167 0.000 0.00 0.00 N+0 HETATM 10 O UNK 0 23.911 -26.087 0.000 0.00 0.00 O+0 HETATM 11 P UNK 0 25.245 -26.857 0.000 0.00 0.00 P+0 HETATM 12 O UNK 0 26.015 -25.523 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 26.578 -27.627 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 24.475 -28.191 0.000 0.00 0.00 O+0 HETATM 15 P UNK 0 27.912 -26.857 0.000 0.00 0.00 P+0 HETATM 16 O UNK 0 28.682 -28.191 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 27.142 -25.523 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 29.246 -26.087 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 18.576 -26.087 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 18.576 -24.547 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 23.911 -30.707 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 25.245 -31.477 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 22.577 -31.477 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 17.243 -29.937 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 17.243 -31.477 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 15.909 -29.167 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 15.909 -32.247 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 14.575 -29.937 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 14.575 -31.477 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 13.241 -32.247 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 15.909 -33.787 0.000 0.00 0.00 O+0 HETATM 32 N UNK 0 18.576 -32.247 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 13.241 -29.167 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 13.241 -27.627 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 18.576 -33.787 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 17.243 -34.557 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 19.910 -34.557 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 33.279 -28.340 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 33.257 -26.800 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 31.913 -26.049 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 34.580 -26.012 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 30.590 -26.838 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 38.613 -28.265 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 38.591 -26.725 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 37.247 -25.974 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 39.914 -25.936 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 35.924 -26.763 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 43.947 -28.189 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 43.926 -26.650 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 42.581 -25.899 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 45.248 -25.861 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 41.259 -26.687 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 49.281 -28.114 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 49.260 -26.574 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 47.915 -25.823 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 50.583 -25.786 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 46.593 -26.612 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 54.616 -28.039 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 54.594 -26.499 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 53.250 -25.748 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 55.917 -25.710 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 51.927 -26.537 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 59.950 -27.964 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 59.928 -26.424 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 58.584 -25.673 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 61.251 -25.635 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 57.261 -26.461 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 65.284 -27.889 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 65.263 -26.349 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 63.918 -25.597 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 66.585 -25.560 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 62.595 -26.386 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 70.618 -27.813 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 70.597 -26.273 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 69.252 -25.522 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 71.919 -25.485 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 67.930 -26.311 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 75.953 -27.738 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 75.931 -26.198 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 74.587 -25.447 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 77.254 -25.409 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 73.264 -26.236 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 81.287 -27.663 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 81.265 -26.123 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 79.921 -25.372 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 82.588 -25.334 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 78.598 -26.160 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 86.621 -27.587 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 86.599 -26.047 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 85.255 -25.296 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 87.922 -25.259 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 83.932 -26.085 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 11.908 -29.937 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 11.853 -33.114 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 11.886 -34.653 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 10.503 -32.372 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 10.569 -35.451 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 9.186 -33.170 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 9.219 -34.710 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 7.837 -32.428 0.000 0.00 0.00 C+0 HETATM 101 N UNK 0 7.902 -35.508 0.000 0.00 0.00 N+0 HETATM 102 O UNK 0 10.601 -36.991 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 13.235 -35.395 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 7.934 -37.047 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 6.617 -37.845 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 9.284 -37.789 0.000 0.00 0.00 O+0 CONECT 1 2 3 10 CONECT 2 1 4 9 CONECT 3 1 5 CONECT 4 2 6 8 CONECT 5 3 6 19 CONECT 6 4 5 7 CONECT 7 6 24 CONECT 8 4 CONECT 9 2 21 CONECT 10 1 11 CONECT 11 12 13 14 10 CONECT 12 11 CONECT 13 11 15 CONECT 14 11 CONECT 15 16 17 18 13 CONECT 16 15 CONECT 17 15 CONECT 18 15 42 CONECT 19 5 20 CONECT 20 19 CONECT 21 9 22 23 CONECT 22 21 CONECT 23 21 CONECT 24 25 26 7 CONECT 25 24 27 32 CONECT 26 24 28 CONECT 27 25 29 31 CONECT 28 26 29 33 CONECT 29 27 28 30 CONECT 30 29 94 CONECT 31 27 CONECT 32 25 35 CONECT 33 28 34 93 CONECT 34 33 CONECT 35 32 36 37 CONECT 36 35 CONECT 37 35 CONECT 38 39 CONECT 39 38 40 41 CONECT 40 39 42 CONECT 41 39 47 CONECT 42 40 18 CONECT 43 44 CONECT 44 43 45 46 CONECT 45 44 47 CONECT 46 44 52 CONECT 47 45 41 CONECT 48 49 CONECT 49 48 50 51 CONECT 50 49 52 CONECT 51 49 57 CONECT 52 50 46 CONECT 53 54 CONECT 54 53 55 56 CONECT 55 54 57 CONECT 56 54 62 CONECT 57 55 51 CONECT 58 59 CONECT 59 58 60 61 CONECT 60 59 62 CONECT 61 59 67 CONECT 62 60 56 CONECT 63 64 CONECT 64 63 65 66 CONECT 65 64 67 CONECT 66 64 72 CONECT 67 65 61 CONECT 68 69 CONECT 69 68 70 71 CONECT 70 69 72 CONECT 71 69 77 CONECT 72 70 66 CONECT 73 74 CONECT 74 73 75 76 CONECT 75 74 77 CONECT 76 74 82 CONECT 77 75 71 CONECT 78 79 CONECT 79 78 80 81 CONECT 80 79 82 CONECT 81 79 87 CONECT 82 80 76 CONECT 83 84 CONECT 84 83 85 86 CONECT 85 84 87 CONECT 86 84 92 CONECT 87 85 81 CONECT 88 89 CONECT 89 88 90 91 CONECT 90 89 92 CONECT 91 89 CONECT 92 90 86 CONECT 93 33 CONECT 94 95 96 30 CONECT 95 94 97 103 CONECT 96 94 98 CONECT 97 95 99 102 CONECT 98 96 99 100 CONECT 99 97 98 101 CONECT 100 98 CONECT 101 99 104 CONECT 102 97 CONECT 103 95 CONECT 104 101 105 106 CONECT 105 104 CONECT 106 104 MASTER 0 0 0 0 0 0 0 0 106 0 216 0 END 3D PDB for #<Metabolite:0x00007fece9d820b0>COMPND HMDB0012307 HETATM 1 C1 UNL 1 -1.324 3.194 -10.349 1.00 0.00 C HETATM 2 C2 UNL 1 -1.394 1.966 -9.540 1.00 0.00 C HETATM 3 O1 UNL 1 -2.413 1.248 -9.592 1.00 0.00 O HETATM 4 N1 UNL 1 -0.318 1.601 -8.708 1.00 0.00 N HETATM 5 C3 UNL 1 -0.329 0.399 -7.886 1.00 0.00 C HETATM 6 C4 UNL 1 -0.314 0.742 -6.412 1.00 0.00 C HETATM 7 O2 UNL 1 -1.290 1.751 -6.250 1.00 0.00 O HETATM 8 C5 UNL 1 1.004 1.245 -5.943 1.00 0.00 C HETATM 9 O3 UNL 1 1.013 1.352 -4.578 1.00 0.00 O HETATM 10 C6 UNL 1 2.183 0.479 -6.517 1.00 0.00 C HETATM 11 O4 UNL 1 2.226 -0.830 -6.084 1.00 0.00 O HETATM 12 C7 UNL 1 3.320 -1.112 -5.281 1.00 0.00 C HETATM 13 C8 UNL 1 4.172 -2.198 -5.893 1.00 0.00 C HETATM 14 C9 UNL 1 5.205 -1.598 -6.809 1.00 0.00 C HETATM 15 O5 UNL 1 6.410 -1.782 -6.603 1.00 0.00 O HETATM 16 O6 UNL 1 4.777 -0.850 -7.869 1.00 0.00 O HETATM 17 O7 UNL 1 4.877 -2.909 -4.925 1.00 0.00 O HETATM 18 C10 UNL 1 4.088 -3.661 -4.066 1.00 0.00 C HETATM 19 O8 UNL 1 4.535 -3.313 -2.768 1.00 0.00 O HETATM 20 C11 UNL 1 5.058 -4.373 -2.061 1.00 0.00 C HETATM 21 C12 UNL 1 4.299 -4.687 -0.783 1.00 0.00 C HETATM 22 C13 UNL 1 3.694 -6.072 -0.902 1.00 0.00 C HETATM 23 O9 UNL 1 2.935 -6.323 0.214 1.00 0.00 O HETATM 24 O10 UNL 1 5.076 -4.672 0.348 1.00 0.00 O HETATM 25 C14 UNL 1 5.750 -3.506 0.604 1.00 0.00 C HETATM 26 O11 UNL 1 4.919 -2.411 0.891 1.00 0.00 O HETATM 27 P1 UNL 1 5.139 -1.786 2.418 1.00 0.00 P HETATM 28 O12 UNL 1 5.722 -2.869 3.331 1.00 0.00 O HETATM 29 O13 UNL 1 6.246 -0.507 2.451 1.00 0.00 O HETATM 30 O14 UNL 1 3.710 -1.262 3.160 1.00 0.00 O HETATM 31 P2 UNL 1 3.869 -1.283 4.816 1.00 0.00 P HETATM 32 O15 UNL 1 3.757 -2.715 5.355 1.00 0.00 O HETATM 33 O16 UNL 1 5.402 -0.674 5.287 1.00 0.00 O HETATM 34 O17 UNL 1 2.728 -0.371 5.649 1.00 0.00 O HETATM 35 C15 UNL 1 1.970 -1.126 6.500 1.00 0.00 C HETATM 36 C16 UNL 1 1.024 -0.282 7.267 1.00 0.00 C HETATM 37 C17 UNL 1 -0.289 -0.427 7.217 1.00 0.00 C HETATM 38 C18 UNL 1 -0.823 -1.506 6.322 1.00 0.00 C HETATM 39 C19 UNL 1 -1.205 0.373 8.031 1.00 0.00 C HETATM 40 C20 UNL 1 -2.203 1.209 7.318 1.00 0.00 C HETATM 41 C21 UNL 1 -1.558 2.250 6.478 1.00 0.00 C HETATM 42 C22 UNL 1 -1.803 3.548 6.678 1.00 0.00 C HETATM 43 C23 UNL 1 -2.739 3.938 7.764 1.00 0.00 C HETATM 44 C24 UNL 1 -1.175 4.607 5.861 1.00 0.00 C HETATM 45 C25 UNL 1 -2.229 5.438 5.136 1.00 0.00 C HETATM 46 C26 UNL 1 -1.629 6.539 4.346 1.00 0.00 C HETATM 47 C27 UNL 1 -1.733 6.586 3.037 1.00 0.00 C HETATM 48 C28 UNL 1 -2.441 5.581 2.199 1.00 0.00 C HETATM 49 C29 UNL 1 -1.125 7.738 2.276 1.00 0.00 C HETATM 50 C30 UNL 1 -0.086 7.103 1.351 1.00 0.00 C HETATM 51 C31 UNL 1 0.939 6.501 2.288 1.00 0.00 C HETATM 52 C32 UNL 1 2.188 6.854 2.076 1.00 0.00 C HETATM 53 C33 UNL 1 2.543 7.792 0.965 1.00 0.00 C HETATM 54 C34 UNL 1 3.279 6.389 2.960 1.00 0.00 C HETATM 55 C35 UNL 1 2.908 5.566 4.106 1.00 0.00 C HETATM 56 C36 UNL 1 2.290 4.274 4.033 1.00 0.00 C HETATM 57 C37 UNL 1 2.217 3.367 3.083 1.00 0.00 C HETATM 58 C38 UNL 1 2.861 3.586 1.783 1.00 0.00 C HETATM 59 C39 UNL 1 1.430 2.109 3.323 1.00 0.00 C HETATM 60 C40 UNL 1 0.337 1.925 2.334 1.00 0.00 C HETATM 61 C41 UNL 1 -0.455 0.696 2.719 1.00 0.00 C HETATM 62 C42 UNL 1 -1.773 0.780 2.827 1.00 0.00 C HETATM 63 C43 UNL 1 -2.425 2.107 2.556 1.00 0.00 C HETATM 64 C44 UNL 1 -2.704 -0.313 3.212 1.00 0.00 C HETATM 65 C45 UNL 1 -3.683 -0.605 2.085 1.00 0.00 C HETATM 66 C46 UNL 1 -4.720 -1.559 2.370 1.00 0.00 C HETATM 67 C47 UNL 1 -4.938 -2.723 1.837 1.00 0.00 C HETATM 68 C48 UNL 1 -4.074 -3.320 0.780 1.00 0.00 C HETATM 69 C49 UNL 1 -6.226 -3.460 2.068 1.00 0.00 C HETATM 70 C50 UNL 1 -7.313 -2.612 2.716 1.00 0.00 C HETATM 71 C51 UNL 1 -7.668 -1.600 1.689 1.00 0.00 C HETATM 72 C52 UNL 1 -7.657 -0.342 1.761 1.00 0.00 C HETATM 73 C53 UNL 1 -7.253 0.377 3.025 1.00 0.00 C HETATM 74 C54 UNL 1 -8.104 0.579 0.622 1.00 0.00 C HETATM 75 C55 UNL 1 -6.754 1.190 0.171 1.00 0.00 C HETATM 76 C56 UNL 1 -6.103 -0.015 -0.534 1.00 0.00 C HETATM 77 C57 UNL 1 -5.565 0.157 -1.723 1.00 0.00 C HETATM 78 C58 UNL 1 -5.621 1.574 -2.282 1.00 0.00 C HETATM 79 C59 UNL 1 -5.138 -0.880 -2.637 1.00 0.00 C HETATM 80 C60 UNL 1 -3.779 -1.099 -3.091 1.00 0.00 C HETATM 81 C61 UNL 1 -2.736 -1.646 -2.249 1.00 0.00 C HETATM 82 C62 UNL 1 -1.586 -1.132 -1.857 1.00 0.00 C HETATM 83 C63 UNL 1 -1.275 0.241 -2.323 1.00 0.00 C HETATM 84 C64 UNL 1 -0.570 -1.904 -1.126 1.00 0.00 C HETATM 85 C65 UNL 1 -0.182 -1.467 0.228 1.00 0.00 C HETATM 86 C66 UNL 1 0.878 -2.380 0.778 1.00 0.00 C HETATM 87 C67 UNL 1 0.735 -3.193 1.803 1.00 0.00 C HETATM 88 C68 UNL 1 1.898 -4.036 2.230 1.00 0.00 C HETATM 89 C69 UNL 1 -0.505 -3.399 2.597 1.00 0.00 C HETATM 90 C70 UNL 1 6.714 -3.270 -0.507 1.00 0.00 C HETATM 91 N2 UNL 1 6.859 -1.878 -0.893 1.00 0.00 N HETATM 92 C71 UNL 1 8.090 -1.192 -0.797 1.00 0.00 C HETATM 93 C72 UNL 1 8.192 0.223 -1.198 1.00 0.00 C HETATM 94 O18 UNL 1 9.108 -1.778 -0.370 1.00 0.00 O HETATM 95 C73 UNL 1 6.503 -4.175 -1.704 1.00 0.00 C HETATM 96 O19 UNL 1 6.986 -5.446 -1.339 1.00 0.00 O HETATM 97 C74 UNL 1 2.672 -3.167 -4.179 1.00 0.00 C HETATM 98 N3 UNL 1 1.771 -3.795 -3.273 1.00 0.00 N HETATM 99 C75 UNL 1 0.732 -4.651 -3.704 1.00 0.00 C HETATM 100 C76 UNL 1 -0.229 -5.324 -2.807 1.00 0.00 C HETATM 101 O20 UNL 1 0.635 -4.842 -4.968 1.00 0.00 O HETATM 102 C77 UNL 1 2.738 -1.663 -4.002 1.00 0.00 C HETATM 103 O21 UNL 1 3.583 -1.403 -2.904 1.00 0.00 O HETATM 104 O22 UNL 1 2.013 0.475 -7.888 1.00 0.00 O HETATM 105 C78 UNL 1 0.938 -0.366 -8.183 1.00 0.00 C HETATM 106 C79 UNL 1 0.936 -0.831 -9.618 1.00 0.00 C HETATM 107 H1 UNL 1 -2.301 3.747 -10.371 1.00 0.00 H HETATM 108 H2 UNL 1 -1.065 2.990 -11.403 1.00 0.00 H HETATM 109 H3 UNL 1 -0.592 3.924 -9.935 1.00 0.00 H HETATM 110 H4 UNL 1 0.519 2.201 -8.669 1.00 0.00 H HETATM 111 H5 UNL 1 -1.257 -0.168 -8.073 1.00 0.00 H HETATM 112 H6 UNL 1 -0.702 -0.136 -5.853 1.00 0.00 H HETATM 113 H7 UNL 1 -0.900 2.515 -5.760 1.00 0.00 H HETATM 114 H8 UNL 1 1.121 2.289 -6.363 1.00 0.00 H HETATM 115 H9 UNL 1 1.916 1.533 -4.210 1.00 0.00 H HETATM 116 H10 UNL 1 3.078 1.029 -6.212 1.00 0.00 H HETATM 117 H11 UNL 1 3.962 -0.219 -5.113 1.00 0.00 H HETATM 118 H12 UNL 1 3.584 -2.877 -6.559 1.00 0.00 H HETATM 119 H13 UNL 1 4.182 -1.311 -8.562 1.00 0.00 H HETATM 120 H14 UNL 1 4.211 -4.751 -4.254 1.00 0.00 H HETATM 121 H15 UNL 1 4.999 -5.259 -2.736 1.00 0.00 H HETATM 122 H16 UNL 1 3.553 -3.882 -0.680 1.00 0.00 H HETATM 123 H17 UNL 1 4.564 -6.774 -0.905 1.00 0.00 H HETATM 124 H18 UNL 1 3.152 -6.232 -1.853 1.00 0.00 H HETATM 125 H19 UNL 1 2.626 -7.259 0.288 1.00 0.00 H HETATM 126 H20 UNL 1 6.306 -3.678 1.575 1.00 0.00 H HETATM 127 H21 UNL 1 6.154 0.076 1.657 1.00 0.00 H HETATM 128 H22 UNL 1 5.640 -0.961 6.200 1.00 0.00 H HETATM 129 H23 UNL 1 2.649 -1.591 7.269 1.00 0.00 H HETATM 130 H24 UNL 1 1.457 -1.979 6.010 1.00 0.00 H HETATM 131 H25 UNL 1 1.479 0.487 7.897 1.00 0.00 H HETATM 132 H26 UNL 1 -1.944 -1.469 6.341 1.00 0.00 H HETATM 133 H27 UNL 1 -0.552 -1.317 5.269 1.00 0.00 H HETATM 134 H28 UNL 1 -0.530 -2.506 6.661 1.00 0.00 H HETATM 135 H29 UNL 1 -1.741 -0.368 8.709 1.00 0.00 H HETATM 136 H30 UNL 1 -0.641 1.005 8.765 1.00 0.00 H HETATM 137 H31 UNL 1 -2.946 0.615 6.740 1.00 0.00 H HETATM 138 H32 UNL 1 -2.827 1.745 8.086 1.00 0.00 H HETATM 139 H33 UNL 1 -0.880 1.978 5.684 1.00 0.00 H HETATM 140 H34 UNL 1 -3.746 3.482 7.597 1.00 0.00 H HETATM 141 H35 UNL 1 -2.310 3.607 8.733 1.00 0.00 H HETATM 142 H36 UNL 1 -2.836 5.053 7.790 1.00 0.00 H HETATM 143 H37 UNL 1 -0.593 4.122 5.018 1.00 0.00 H HETATM 144 H38 UNL 1 -0.536 5.291 6.424 1.00 0.00 H HETATM 145 H39 UNL 1 -2.844 4.817 4.484 1.00 0.00 H HETATM 146 H40 UNL 1 -2.943 5.900 5.877 1.00 0.00 H HETATM 147 H41 UNL 1 -1.078 7.346 4.853 1.00 0.00 H HETATM 148 H42 UNL 1 -2.749 6.093 1.246 1.00 0.00 H HETATM 149 H43 UNL 1 -3.349 5.168 2.645 1.00 0.00 H HETATM 150 H44 UNL 1 -1.670 4.808 1.936 1.00 0.00 H HETATM 151 H45 UNL 1 -1.856 8.289 1.683 1.00 0.00 H HETATM 152 H46 UNL 1 -0.654 8.405 3.004 1.00 0.00 H HETATM 153 H47 UNL 1 0.367 7.879 0.742 1.00 0.00 H HETATM 154 H48 UNL 1 -0.554 6.311 0.737 1.00 0.00 H HETATM 155 H49 UNL 1 0.634 5.820 3.078 1.00 0.00 H HETATM 156 H50 UNL 1 2.131 8.810 1.121 1.00 0.00 H HETATM 157 H51 UNL 1 3.639 7.908 0.881 1.00 0.00 H HETATM 158 H52 UNL 1 2.201 7.344 0.004 1.00 0.00 H HETATM 159 H53 UNL 1 4.147 6.007 2.353 1.00 0.00 H HETATM 160 H54 UNL 1 3.734 7.376 3.361 1.00 0.00 H HETATM 161 H55 UNL 1 2.203 6.221 4.758 1.00 0.00 H HETATM 162 H56 UNL 1 3.828 5.556 4.794 1.00 0.00 H HETATM 163 H57 UNL 1 1.749 3.929 4.981 1.00 0.00 H HETATM 164 H58 UNL 1 3.965 3.761 1.957 1.00 0.00 H HETATM 165 H59 UNL 1 2.423 4.311 1.117 1.00 0.00 H HETATM 166 H60 UNL 1 2.885 2.589 1.218 1.00 0.00 H HETATM 167 H61 UNL 1 2.141 1.260 3.190 1.00 0.00 H HETATM 168 H62 UNL 1 1.044 2.016 4.342 1.00 0.00 H HETATM 169 H63 UNL 1 -0.305 2.797 2.239 1.00 0.00 H HETATM 170 H64 UNL 1 0.799 1.731 1.321 1.00 0.00 H HETATM 171 H65 UNL 1 0.008 -0.256 2.911 1.00 0.00 H HETATM 172 H66 UNL 1 -3.510 2.093 2.737 1.00 0.00 H HETATM 173 H67 UNL 1 -2.250 2.437 1.523 1.00 0.00 H HETATM 174 H68 UNL 1 -2.010 2.806 3.327 1.00 0.00 H HETATM 175 H69 UNL 1 -3.264 -0.081 4.141 1.00 0.00 H HETATM 176 H70 UNL 1 -2.139 -1.232 3.413 1.00 0.00 H HETATM 177 H71 UNL 1 -3.194 -0.845 1.134 1.00 0.00 H HETATM 178 H72 UNL 1 -4.237 0.387 1.853 1.00 0.00 H HETATM 179 H73 UNL 1 -5.399 -1.320 3.219 1.00 0.00 H HETATM 180 H74 UNL 1 -4.648 -3.357 -0.194 1.00 0.00 H HETATM 181 H75 UNL 1 -3.757 -4.351 1.046 1.00 0.00 H HETATM 182 H76 UNL 1 -3.172 -2.739 0.544 1.00 0.00 H HETATM 183 H77 UNL 1 -6.580 -3.809 1.082 1.00 0.00 H HETATM 184 H78 UNL 1 -5.987 -4.348 2.676 1.00 0.00 H HETATM 185 H79 UNL 1 -7.094 -2.247 3.702 1.00 0.00 H HETATM 186 H80 UNL 1 -8.191 -3.284 2.794 1.00 0.00 H HETATM 187 H81 UNL 1 -8.001 -2.076 0.724 1.00 0.00 H HETATM 188 H82 UNL 1 -6.292 0.873 2.960 1.00 0.00 H HETATM 189 H83 UNL 1 -8.016 1.206 3.140 1.00 0.00 H HETATM 190 H84 UNL 1 -7.401 -0.245 3.924 1.00 0.00 H HETATM 191 H85 UNL 1 -8.503 -0.007 -0.189 1.00 0.00 H HETATM 192 H86 UNL 1 -8.791 1.345 0.949 1.00 0.00 H HETATM 193 H87 UNL 1 -6.980 1.977 -0.530 1.00 0.00 H HETATM 194 H88 UNL 1 -6.190 1.471 1.036 1.00 0.00 H HETATM 195 H89 UNL 1 -6.079 -0.985 -0.090 1.00 0.00 H HETATM 196 H90 UNL 1 -6.640 1.853 -2.549 1.00 0.00 H HETATM 197 H91 UNL 1 -5.227 2.264 -1.509 1.00 0.00 H HETATM 198 H92 UNL 1 -4.935 1.672 -3.150 1.00 0.00 H HETATM 199 H93 UNL 1 -5.759 -0.696 -3.609 1.00 0.00 H HETATM 200 H94 UNL 1 -5.638 -1.887 -2.327 1.00 0.00 H HETATM 201 H95 UNL 1 -3.400 -0.169 -3.648 1.00 0.00 H HETATM 202 H96 UNL 1 -3.852 -1.832 -3.982 1.00 0.00 H HETATM 203 H97 UNL 1 -2.911 -2.672 -1.858 1.00 0.00 H HETATM 204 H98 UNL 1 -1.418 0.232 -3.429 1.00 0.00 H HETATM 205 H99 UNL 1 -1.917 1.006 -1.840 1.00 0.00 H HETATM 206 HA0 UNL 1 -0.240 0.523 -2.101 1.00 0.00 H HETATM 207 HA1 UNL 1 0.387 -1.891 -1.749 1.00 0.00 H HETATM 208 HA2 UNL 1 -0.819 -2.994 -1.071 1.00 0.00 H HETATM 209 HA3 UNL 1 -1.028 -1.455 0.901 1.00 0.00 H HETATM 210 HA4 UNL 1 0.225 -0.420 0.171 1.00 0.00 H HETATM 211 HA5 UNL 1 1.834 -2.312 0.227 1.00 0.00 H HETATM 212 HA6 UNL 1 2.300 -3.692 3.210 1.00 0.00 H HETATM 213 HA7 UNL 1 2.705 -3.889 1.495 1.00 0.00 H HETATM 214 HA8 UNL 1 1.592 -5.092 2.295 1.00 0.00 H HETATM 215 HA9 UNL 1 -0.366 -2.975 3.596 1.00 0.00 H HETATM 216 HB0 UNL 1 -1.362 -3.035 2.045 1.00 0.00 H HETATM 217 HB1 UNL 1 -0.633 -4.521 2.638 1.00 0.00 H HETATM 218 HB2 UNL 1 7.735 -3.580 -0.117 1.00 0.00 H HETATM 219 HB3 UNL 1 6.013 -1.388 -1.249 1.00 0.00 H HETATM 220 HB4 UNL 1 9.227 0.457 -1.561 1.00 0.00 H HETATM 221 HB5 UNL 1 7.484 0.483 -1.986 1.00 0.00 H HETATM 222 HB6 UNL 1 7.937 0.826 -0.292 1.00 0.00 H HETATM 223 HB7 UNL 1 7.119 -3.830 -2.534 1.00 0.00 H HETATM 224 HB8 UNL 1 7.757 -5.731 -1.865 1.00 0.00 H HETATM 225 HB9 UNL 1 2.310 -3.435 -5.215 1.00 0.00 H HETATM 226 HC0 UNL 1 1.866 -3.634 -2.260 1.00 0.00 H HETATM 227 HC1 UNL 1 -0.315 -6.420 -3.042 1.00 0.00 H HETATM 228 HC2 UNL 1 0.111 -5.266 -1.774 1.00 0.00 H HETATM 229 HC3 UNL 1 -1.243 -4.848 -2.853 1.00 0.00 H HETATM 230 HC4 UNL 1 1.728 -1.235 -3.796 1.00 0.00 H HETATM 231 HC5 UNL 1 3.205 -0.701 -2.314 1.00 0.00 H HETATM 232 HC6 UNL 1 0.917 -1.253 -7.501 1.00 0.00 H HETATM 233 HC7 UNL 1 1.234 -1.900 -9.651 1.00 0.00 H HETATM 234 HC8 UNL 1 1.587 -0.239 -10.282 1.00 0.00 H HETATM 235 HC9 UNL 1 -0.123 -0.806 -10.006 1.00 0.00 H CONECT 1 2 107 108 109 CONECT 2 3 3 4 CONECT 4 5 110 CONECT 5 6 105 111 CONECT 6 7 8 112 CONECT 7 113 CONECT 8 9 10 114 CONECT 9 115 CONECT 10 11 104 116 CONECT 11 12 CONECT 12 13 102 117 CONECT 13 14 17 118 CONECT 14 15 15 16 CONECT 16 119 CONECT 17 18 CONECT 18 19 97 120 CONECT 19 20 CONECT 20 21 95 121 CONECT 21 22 24 122 CONECT 22 23 123 124 CONECT 23 125 CONECT 24 25 CONECT 25 26 90 126 CONECT 26 27 CONECT 27 28 28 29 30 CONECT 29 127 CONECT 30 31 CONECT 31 32 32 33 34 CONECT 33 128 CONECT 34 35 CONECT 35 36 129 130 CONECT 36 37 37 131 CONECT 37 38 39 CONECT 38 132 133 134 CONECT 39 40 135 136 CONECT 40 41 137 138 CONECT 41 42 42 139 CONECT 42 43 44 CONECT 43 140 141 142 CONECT 44 45 143 144 CONECT 45 46 145 146 CONECT 46 47 47 147 CONECT 47 48 49 CONECT 48 148 149 150 CONECT 49 50 151 152 CONECT 50 51 153 154 CONECT 51 52 52 155 CONECT 52 53 54 CONECT 53 156 157 158 CONECT 54 55 159 160 CONECT 55 56 161 162 CONECT 56 57 57 163 CONECT 57 58 59 CONECT 58 164 165 166 CONECT 59 60 167 168 CONECT 60 61 169 170 CONECT 61 62 62 171 CONECT 62 63 64 CONECT 63 172 173 174 CONECT 64 65 175 176 CONECT 65 66 177 178 CONECT 66 67 67 179 CONECT 67 68 69 CONECT 68 180 181 182 CONECT 69 70 183 184 CONECT 70 71 185 186 CONECT 71 72 72 187 CONECT 72 73 74 CONECT 73 188 189 190 CONECT 74 75 191 192 CONECT 75 76 193 194 CONECT 76 77 77 195 CONECT 77 78 79 CONECT 78 196 197 198 CONECT 79 80 199 200 CONECT 80 81 201 202 CONECT 81 82 82 203 CONECT 82 83 84 CONECT 83 204 205 206 CONECT 84 85 207 208 CONECT 85 86 209 210 CONECT 86 87 87 211 CONECT 87 88 89 CONECT 88 212 213 214 CONECT 89 215 216 217 CONECT 90 91 95 218 CONECT 91 92 219 CONECT 92 93 94 94 CONECT 93 220 221 222 CONECT 95 96 223 CONECT 96 224 CONECT 97 98 102 225 CONECT 98 99 226 CONECT 99 100 101 101 CONECT 100 227 228 229 CONECT 102 103 230 CONECT 103 231 CONECT 104 105 CONECT 105 106 232 CONECT 106 233 234 235 END SMILES for #<Metabolite:0x00007fece9d820b0>OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@H]2O[C@H](C)C(NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1NC(=O)C INCHI for #<Metabolite:0x00007fece9d820b0>InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/b51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+/t61-,65-,66?,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 3D Structure for #<Metabolite:0x00007fece9d820b0> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Molecular Formula | C79H129N3O22P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1534.824 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1533.854295851 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4R,5S,6R)-5-acetamido-3-{[(2R,3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4R,5S,6R)-5-acetamido-3-{[(2R,3R,4S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxyphosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@H]2O[C@H](C)C(NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1NC(=O)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/b51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+/t61-,65-,66?,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PSONHUYFSWYIME-JNYPHZTQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Polyprenols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polyprenyl phospho carbohydrates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | HMDB0012307 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB028930 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032433 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481400 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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