Showing NP-Card for Mathermycin (NP0016653)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:34:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:23:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016653 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Mathermycin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Mathermycin is found in Marinactinospora and Marinactinospora thermotolerans. Mathermycin was first documented in 2017 (PMID: 28576760). Based on a literature review very few articles have been published on (1S,4S,13S,16S,19R,22S,25S,28S,31S,37S,41R,44R,47S,50S,53R,56R,65S,71R)-44-amino-4,16-dibenzyl-22-[(2S)-butan-2-yl]-31-[(R)-carboxy(hydroxy)methyl]-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-heptadecahydroxy-37-[(1S)-1-hydroxyethyl]-50-(hydroxymethyl)-25,41,47,70,71-pentamethyl-8-oxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3¹⁹,⁵⁶.3²⁸,⁵³.0⁹,¹³]Triheptaconta-2,5,14,17,20,23,26,29,32,35,38,45,48,51,54,57,66-heptadecaene-65-carboxylic acid (PMID: 33476679). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016653 (Mathermycin)
Mrv1652307042107223D
244250 0 0 0 0 999 V2000
6.5375 -6.8793 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 -5.3656 1.7048 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9124 -5.0679 1.9497 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5189 -5.8007 3.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9926 -5.6142 0.8837 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2272 -5.0977 -0.4390 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1237 -4.1436 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9369 -4.4988 -1.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2838 -2.7285 -0.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0467 -1.9530 -1.4202 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8760 -0.8629 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6104 0.2029 -1.8828 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0334 -0.7402 -0.3016 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0418 -1.8874 -0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5802 -1.9077 -1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7141 -1.1686 -2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2583 -1.1547 -3.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6884 -1.8870 -4.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5733 -2.6286 -4.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7032 -0.5148 1.0839 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8902 0.7223 1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1904 0.9319 2.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8605 1.7494 1.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2515 1.1255 1.4432 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.2940 3.2422 2.4229 C 0 0 1 0 0 0 0 0 0 0 0 0
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7.7969 3.8580 3.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5511 3.9679 1.9415 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.4510 5.1719 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 5.4914 3.8396 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5357 4.9957 1.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8571 5.9211 0.4314 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7846 7.3458 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 8.0098 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 9.3538 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 10.0105 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8819 9.3413 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9143 7.9977 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 5.1293 1.9950 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1283 4.1898 1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3213 3.8557 2.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 3.5135 0.4495 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.9069 4.6681 2.0343 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0016653 (Mathermycin)
RDKit 3D
244250 0 0 0 0 0 0 0 0999 V2000
6.5375 -6.8793 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0016653 (Mathermycin)
Mrv1652307042107223D
244250 0 0 0 0 999 V2000
6.5375 -6.8793 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9326 -2.5241 -3.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0505 0.1271 -5.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3203 1.5416 -3.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1379 1.6378 -4.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2821 2.0585 -6.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7400 -0.5569 -7.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9993 0.2006 -4.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0564 -0.7143 -5.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9777 0.2711 -6.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9131 -1.1091 -6.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 2.7242 -5.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9315 2.8266 -4.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4119 1.7192 -5.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9922 0.9576 -4.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9729 0.6719 -3.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7111 0.5815 -2.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9464 0.6290 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3489 1.9861 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2222 2.1386 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1864 0.5257 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5469 1.5218 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6222 -0.7930 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3390 1.3110 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 1.5568 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2719 -2.6813 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8958 -2.6538 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2864 -2.3643 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 -0.9652 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9102 2.4197 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0993 -7.4504 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 -6.3527 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9332 -7.8181 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -8.4543 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6600 -9.0144 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9933 -6.8311 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
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7 9 1 0 0 0 0
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19 20 2 0 0 0 0
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22 23 2 0 0 0 0
22 24 1 0 0 0 0
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32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
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41 42 2 0 0 0 0
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43 44 1 0 0 0 0
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44 46 1 0 0 0 0
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48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
53 57 1 0 0 0 0
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58 59 2 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
64 68 1 0 0 0 0
68 69 1 0 0 0 0
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71 72 1 0 0 0 0
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73 74 2 0 0 0 0
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76 77 1 0 0 0 0
76 78 1 0 0 0 0
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82 83 2 0 0 0 0
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90 91 1 0 0 0 0
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101102 1 0 0 0 0
102103 2 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
104106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
89110 1 0 0 0 0
110111 2 0 0 0 0
110112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
114115 1 0 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
113118 1 0 0 0 0
118119 2 0 0 0 0
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84121 1 0 0 0 0
121122 1 0 0 0 0
122123 2 0 0 0 0
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124125 1 0 0 0 0
124126 1 0 0 0 0
126127 1 0 0 0 0
127128 2 0 0 0 0
127 5 1 0 0 0 0
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28 24 1 0 0 0 0
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120 46 1 0 0 0 0
108 60 1 0 0 0 0
1129 1 0 0 0 0
1130 1 0 0 0 0
1131 1 0 0 0 0
2132 1 0 0 0 0
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3134 1 1 0 0 0
4135 1 0 0 0 0
4136 1 0 0 0 0
4137 1 0 0 0 0
5138 1 6 0 0 0
6139 1 0 0 0 0
9140 1 1 0 0 0
10141 1 0 0 0 0
13142 1 6 0 0 0
14143 1 0 0 0 0
14144 1 0 0 0 0
16145 1 0 0 0 0
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19148 1 0 0 0 0
20149 1 0 0 0 0
21150 1 0 0 0 0
24151 1 6 0 0 0
25152 1 0 0 0 0
25153 1 0 0 0 0
26154 1 0 0 0 0
26155 1 0 0 0 0
27156 1 0 0 0 0
27157 1 0 0 0 0
31158 1 0 0 0 0
31159 1 0 0 0 0
32160 1 0 0 0 0
35161 1 6 0 0 0
36162 1 0 0 0 0
36163 1 0 0 0 0
38164 1 0 0 0 0
39165 1 0 0 0 0
40166 1 0 0 0 0
41167 1 0 0 0 0
42168 1 0 0 0 0
43169 1 0 0 0 0
46170 1 6 0 0 0
47171 1 0 0 0 0
47172 1 0 0 0 0
48173 1 0 0 0 0
49174 1 0 0 0 0
49175 1 0 0 0 0
50176 1 0 0 0 0
50177 1 0 0 0 0
51178 1 0 0 0 0
51179 1 0 0 0 0
52180 1 0 0 0 0
52181 1 0 0 0 0
53182 1 6 0 0 0
56183 1 0 0 0 0
57184 1 0 0 0 0
60185 1 1 0 0 0
61186 1 0 0 0 0
64187 1 6 0 0 0
65188 1 6 0 0 0
66189 1 0 0 0 0
66190 1 0 0 0 0
66191 1 0 0 0 0
67192 1 0 0 0 0
68193 1 0 0 0 0
71194 1 0 0 0 0
71195 1 0 0 0 0
72196 1 0 0 0 0
75197 1 6 0 0 0
76198 1 1 0 0 0
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80200 1 0 0 0 0
81201 1 0 0 0 0
84202 1 6 0 0 0
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93211 1 6 0 0 0
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112230 1 0 0 0 0
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114233 1 0 0 0 0
116234 1 1 0 0 0
117235 1 0 0 0 0
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117237 1 0 0 0 0
120238 1 0 0 0 0
121239 1 0 0 0 0
124240 1 6 0 0 0
125241 1 0 0 0 0
125242 1 0 0 0 0
125243 1 0 0 0 0
126244 1 0 0 0 0
M END
> <DATABASE_ID>
NP0016653
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])S[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)[C@@]([H])(O[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C5([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(SC2([H])[H])C([H])([H])[H])C([H])([H])S[C@@]3([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C80H116N20O25S3/c1-9-36(2)56-74(117)86-38(4)64(107)92-52-35-128-41(7)58-77(120)93-51-34-127-42(8)60(78(121)95-56)96-67(110)48(28-44-21-14-11-15-22-44)89-72(115)53-24-18-26-100(53)55(104)31-84-66(109)47(27-43-19-12-10-13-20-43)88-68(111)49(90-70(51)113)29-82-25-17-16-23-46(79(122)123)87-76(119)59(40(6)126-33-45(81)65(108)85-37(3)63(106)91-50(32-101)69(112)97-58)98-75(118)57(39(5)102)94-54(103)30-83-73(116)61(99-71(52)114)62(105)80(124)125/h10-15,19-22,36-42,45-53,56-62,82,101-102,105H,9,16-18,23-35,81H2,1-8H3,(H,83,116)(H,84,109)(H,85,108)(H,86,117)(H,87,119)(H,88,111)(H,89,115)(H,90,113)(H,91,106)(H,92,107)(H,93,120)(H,94,103)(H,95,121)(H,96,110)(H,97,112)(H,98,118)(H,99,114)(H,122,123)(H,124,125)/t36-,37-,38-,39-,40+,41+,42-,45-,46-,47-,48-,49-,50-,51-,52+,53-,56-,57-,58-,59-,60-,61-,62+/m0/s1
> <INCHI_KEY>
DNVMJLMJKLCCOS-KSFQLRDRSA-N
> <FORMULA>
C80H116N20O25S3
> <MOLECULAR_WEIGHT>
1854.1
> <EXACT_MASS>
1852.758262837
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
244
> <JCHEM_AVERAGE_POLARIZABILITY>
189.27016407045485
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4S,13S,16S,19R,22S,25S,28S,31S,37S,40R,41R,44R,47S,50S,53R,56R,65S,70S,71R)-44-amino-4,16-dibenzyl-22-[(2S)-butan-2-yl]-31-[(R)-carboxy(hydroxy)methyl]-37-[(1S)-1-hydroxyethyl]-50-(hydroxymethyl)-25,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontane-65-carboxylic acid
> <JCHEM_LOGP>
-14.341190138251289
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
3.497057481859501
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.784379788449642
> <JCHEM_PKA_STRONGEST_BASIC>
9.116028162359042
> <JCHEM_POLAR_SURFACE_AREA>
688.35
> <JCHEM_REFRACTIVITY>
454.3971000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,13S,16S,19R,22S,25S,28S,31S,37S,40R,41R,44R,47S,50S,53R,56R,65S,70S,71R)-44-amino-4,16-dibenzyl-22-[(2S)-butan-2-yl]-31-[(R)-carboxy(hydroxy)methyl]-37-[(1S)-1-hydroxyethyl]-50-(hydroxymethyl)-25,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontane-65-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016653 (Mathermycin)
RDKit 3D
244250 0 0 0 0 0 0 0 0999 V2000
6.5375 -6.8793 1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3481 -5.3656 1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9124 -5.0679 1.9497 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5189 -5.8007 3.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9926 -5.6142 0.8837 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2272 -5.0977 -0.4390 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1237 -4.1436 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9369 -4.4988 -1.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2838 -2.7285 -0.4606 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0467 -1.9530 -1.4202 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8760 -0.8629 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6104 0.2029 -1.8828 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0334 -0.7402 -0.3016 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0418 -1.8874 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5802 -1.9077 -1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7141 -1.1686 -2.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2583 -1.1547 -3.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6884 -1.8870 -4.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5733 -2.6286 -4.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0307 -2.6350 -2.8949 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7032 -0.5148 1.0839 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8902 0.7223 1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1904 0.9319 2.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8605 1.7494 1.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2515 1.1255 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9223 1.8960 2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2940 3.2422 2.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8807 2.8973 2.1753 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7607 3.5673 2.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7969 3.8580 3.9378 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5511 3.9679 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8562 5.0095 2.6731 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4510 5.1719 2.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 5.4914 3.8396 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5357 4.9957 1.5780 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8571 5.9211 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7846 7.3458 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5852 8.0098 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 9.3538 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 10.0105 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8819 9.3413 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9143 7.9977 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 5.1293 1.9950 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1283 4.1898 1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3213 3.8557 2.7038 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 3.5135 0.4495 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0421 4.4852 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2148 4.7965 0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4389 6.2145 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5168 6.3505 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6627 5.3900 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9129 5.8047 1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9069 4.6681 2.0343 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5331 4.7225 3.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7510 4.8324 3.6061 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6671 4.6420 4.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8770 4.7538 0.9803 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9770 3.8895 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0960 4.3614 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9479 2.4181 1.0373 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8496 2.0740 2.0966 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.1391 0.7796 2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3524 0.4798 2.8203 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1691 -0.3213 2.7456 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3049 -0.7747 4.2031 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.6724 -1.2700 4.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9586 0.2774 5.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 0.0467 2.5690 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9198 -0.5810 1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1125 0.0798 0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9000 -2.0795 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 -2.6120 2.3374 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1811 -3.8096 2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 -3.9350 2.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5908 -4.9920 1.3903 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2323 -6.1974 2.2058 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7446 -5.9123 3.4988 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0279 -7.3517 1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8081 -7.8828 0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0699 -7.8945 2.5145 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1888 -4.9689 0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 -5.6529 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7249 -6.3450 -1.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 -5.7515 -0.6583 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1636 -4.5099 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4959 -3.3943 -1.3790 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0676 -1.7095 -1.0713 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5895 -1.8337 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 -0.7884 -2.2524 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0016653 (Mathermycin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 6.537 -6.879 1.550 0.00 0.00 C+0 HETATM 2 C UNK 0 6.348 -5.366 1.705 0.00 0.00 C+0 HETATM 3 C UNK 0 4.912 -5.068 1.950 0.00 0.00 C+0 HETATM 4 C UNK 0 4.519 -5.801 3.241 0.00 0.00 C+0 HETATM 5 C UNK 0 3.993 -5.614 0.884 0.00 0.00 C+0 HETATM 6 N UNK 0 4.227 -5.098 -0.439 0.00 0.00 N+0 HETATM 7 C UNK 0 5.124 -4.144 -0.902 0.00 0.00 C+0 HETATM 8 O UNK 0 5.937 -4.499 -1.838 0.00 0.00 O+0 HETATM 9 C UNK 0 5.284 -2.728 -0.461 0.00 0.00 C+0 HETATM 10 N UNK 0 6.047 -1.953 -1.420 0.00 0.00 N+0 HETATM 11 C UNK 0 6.876 -0.863 -1.204 0.00 0.00 C+0 HETATM 12 O UNK 0 6.610 0.203 -1.883 0.00 0.00 O+0 HETATM 13 C UNK 0 8.033 -0.740 -0.302 0.00 0.00 C+0 HETATM 14 C UNK 0 9.042 -1.887 -0.475 0.00 0.00 C+0 HETATM 15 C UNK 0 9.580 -1.908 -1.863 0.00 0.00 C+0 HETATM 16 C UNK 0 10.714 -1.169 -2.202 0.00 0.00 C+0 HETATM 17 C UNK 0 11.258 -1.155 -3.467 0.00 0.00 C+0 HETATM 18 C UNK 0 10.688 -1.887 -4.466 0.00 0.00 C+0 HETATM 19 C UNK 0 9.573 -2.629 -4.181 0.00 0.00 C+0 HETATM 20 C UNK 0 9.031 -2.635 -2.895 0.00 0.00 C+0 HETATM 21 N UNK 0 7.703 -0.515 1.084 0.00 0.00 N+0 HETATM 22 C UNK 0 7.890 0.722 1.764 0.00 0.00 C+0 HETATM 23 O UNK 0 7.190 0.932 2.800 0.00 0.00 O+0 HETATM 24 C UNK 0 8.861 1.749 1.303 0.00 0.00 C+0 HETATM 25 C UNK 0 10.252 1.125 1.443 0.00 0.00 C+0 HETATM 26 C UNK 0 10.922 1.896 2.559 0.00 0.00 C+0 HETATM 27 C UNK 0 10.294 3.242 2.423 0.00 0.00 C+0 HETATM 28 N UNK 0 8.881 2.897 2.175 0.00 0.00 N+0 HETATM 29 C UNK 0 7.761 3.567 2.691 0.00 0.00 C+0 HETATM 30 O UNK 0 7.797 3.858 3.938 0.00 0.00 O+0 HETATM 31 C UNK 0 6.551 3.968 1.942 0.00 0.00 C+0 HETATM 32 N UNK 0 5.856 5.010 2.673 0.00 0.00 N+0 HETATM 33 C UNK 0 4.451 5.172 2.732 0.00 0.00 C+0 HETATM 34 O UNK 0 3.906 5.491 3.840 0.00 0.00 O+0 HETATM 35 C UNK 0 3.536 4.996 1.578 0.00 0.00 C+0 HETATM 36 C UNK 0 3.857 5.921 0.431 0.00 0.00 C+0 HETATM 37 C UNK 0 3.785 7.346 0.753 0.00 0.00 C+0 HETATM 38 C UNK 0 2.585 8.010 0.588 0.00 0.00 C+0 HETATM 39 C UNK 0 2.548 9.354 0.894 0.00 0.00 C+0 HETATM 40 C UNK 0 3.687 10.011 1.352 0.00 0.00 C+0 HETATM 41 C UNK 0 4.882 9.341 1.514 0.00 0.00 C+0 HETATM 42 C UNK 0 4.914 7.998 1.207 0.00 0.00 C+0 HETATM 43 N UNK 0 2.159 5.129 1.995 0.00 0.00 N+0 HETATM 44 C UNK 0 1.128 4.190 1.766 0.00 0.00 C+0 HETATM 45 O UNK 0 0.321 3.856 2.704 0.00 0.00 O+0 HETATM 46 C UNK 0 0.883 3.514 0.450 0.00 0.00 C+0 HETATM 47 C UNK 0 0.042 4.485 -0.352 0.00 0.00 C+0 HETATM 48 N UNK 0 -1.215 4.797 0.249 0.00 0.00 N+0 HETATM 49 C UNK 0 -1.439 6.215 0.441 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.517 6.351 1.511 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.663 5.390 1.215 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.913 5.805 1.965 0.00 0.00 C+0 HETATM 53 C UNK 0 -5.907 4.668 2.034 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.533 4.723 3.382 0.00 0.00 C+0 HETATM 55 O UNK 0 -7.751 4.832 3.606 0.00 0.00 O+0 HETATM 56 O UNK 0 -5.667 4.642 4.483 0.00 0.00 O+0 HETATM 57 N UNK 0 -6.877 4.754 0.980 0.00 0.00 N+0 HETATM 58 C UNK 0 -7.977 3.890 0.797 0.00 0.00 C+0 HETATM 59 O UNK 0 -9.096 4.361 0.397 0.00 0.00 O+0 HETATM 60 C UNK 0 -7.948 2.418 1.037 0.00 0.00 C+0 HETATM 61 N UNK 0 -8.850 2.074 2.097 0.00 0.00 N+0 HETATM 62 C UNK 0 -9.139 0.780 2.545 0.00 0.00 C+0 HETATM 63 O UNK 0 -10.352 0.480 2.820 0.00 0.00 O+0 HETATM 64 C UNK 0 -8.169 -0.321 2.746 0.00 0.00 C+0 HETATM 65 C UNK 0 -8.305 -0.775 4.203 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.672 -1.270 4.538 0.00 0.00 C+0 HETATM 67 O UNK 0 -7.959 0.277 5.015 0.00 0.00 O+0 HETATM 68 N UNK 0 -6.801 0.047 2.569 0.00 0.00 N+0 HETATM 69 C UNK 0 -5.920 -0.581 1.651 0.00 0.00 C+0 HETATM 70 O UNK 0 -5.112 0.080 0.952 0.00 0.00 O+0 HETATM 71 C UNK 0 -5.900 -2.079 1.462 0.00 0.00 C+0 HETATM 72 N UNK 0 -4.888 -2.612 2.337 0.00 0.00 N+0 HETATM 73 C UNK 0 -4.181 -3.810 2.202 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.069 -3.935 2.825 0.00 0.00 O+0 HETATM 75 C UNK 0 -4.591 -4.992 1.390 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.232 -6.197 2.206 0.00 0.00 C+0 HETATM 77 O UNK 0 -4.745 -5.912 3.499 0.00 0.00 O+0 HETATM 78 C UNK 0 -5.028 -7.352 1.733 0.00 0.00 C+0 HETATM 79 O UNK 0 -4.808 -7.883 0.635 0.00 0.00 O+0 HETATM 80 O UNK 0 -6.070 -7.894 2.515 0.00 0.00 O+0 HETATM 81 N UNK 0 -4.189 -4.969 0.025 0.00 0.00 N+0 HETATM 82 C UNK 0 -3.271 -5.653 -0.752 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.725 -6.345 -1.752 0.00 0.00 O+0 HETATM 84 C UNK 0 -1.785 -5.752 -0.658 0.00 0.00 C+0 HETATM 85 C UNK 0 -1.164 -4.510 -0.076 0.00 0.00 C+0 HETATM 86 S UNK 0 -0.496 -3.394 -1.379 0.00 0.00 S+0 HETATM 87 C UNK 0 -1.068 -1.710 -1.071 0.00 0.00 C+0 HETATM 88 C UNK 0 -2.590 -1.834 -0.854 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.920 -0.788 -2.252 0.00 0.00 C+0 HETATM 90 N UNK 0 -1.359 -1.529 -3.411 0.00 0.00 N+0 HETATM 91 C UNK 0 -2.227 -1.110 -4.439 0.00 0.00 C+0 HETATM 92 O UNK 0 -3.248 -1.874 -4.659 0.00 0.00 O+0 HETATM 93 C UNK 0 -2.082 0.100 -5.278 0.00 0.00 C+0 HETATM 94 C UNK 0 -2.164 1.403 -4.527 0.00 0.00 C+0 HETATM 95 O UNK 0 -1.918 2.400 -5.515 0.00 0.00 O+0 HETATM 96 N UNK 0 -3.054 0.043 -6.357 0.00 0.00 N+0 HETATM 97 C UNK 0 -4.303 0.674 -6.402 0.00 0.00 C+0 HETATM 98 O UNK 0 -4.613 1.360 -7.439 0.00 0.00 O+0 HETATM 99 C UNK 0 -5.356 0.641 -5.353 0.00 0.00 C+0 HETATM 100 C UNK 0 -6.451 -0.256 -5.907 0.00 0.00 C+0 HETATM 101 N UNK 0 -5.809 2.010 -5.191 0.00 0.00 N+0 HETATM 102 C UNK 0 -7.120 2.478 -5.174 0.00 0.00 C+0 HETATM 103 O UNK 0 -7.426 3.468 -5.935 0.00 0.00 O+0 HETATM 104 C UNK 0 -8.256 1.973 -4.369 0.00 0.00 C+0 HETATM 105 N UNK 0 -9.154 1.127 -5.170 0.00 0.00 N+0 HETATM 106 C UNK 0 -7.870 1.284 -3.103 0.00 0.00 C+0 HETATM 107 S UNK 0 -7.692 2.440 -1.717 0.00 0.00 S+0 HETATM 108 C UNK 0 -8.350 1.668 -0.234 0.00 0.00 C+0 HETATM 109 C UNK 0 -9.854 1.590 -0.378 0.00 0.00 C+0 HETATM 110 C UNK 0 0.442 -0.257 -2.458 0.00 0.00 C+0 HETATM 111 O UNK 0 1.017 -0.578 -3.563 0.00 0.00 O+0 HETATM 112 N UNK 0 1.178 0.562 -1.582 0.00 0.00 N+0 HETATM 113 C UNK 0 1.542 0.290 -0.205 0.00 0.00 C+0 HETATM 114 C UNK 0 2.972 0.803 0.033 0.00 0.00 C+0 HETATM 115 S UNK 0 4.129 -0.477 0.464 0.00 0.00 S+0 HETATM 116 C UNK 0 3.930 -2.033 -0.369 0.00 0.00 C+0 HETATM 117 C UNK 0 3.320 -1.947 -1.743 0.00 0.00 C+0 HETATM 118 C UNK 0 0.672 0.994 0.781 0.00 0.00 C+0 HETATM 119 O UNK 0 0.393 0.319 1.841 0.00 0.00 O+0 HETATM 120 N UNK 0 0.147 2.280 0.661 0.00 0.00 N+0 HETATM 121 N UNK 0 -1.362 -6.984 -0.063 0.00 0.00 N+0 HETATM 122 C UNK 0 -0.156 -7.673 -0.178 0.00 0.00 C+0 HETATM 123 O UNK 0 -0.205 -8.956 -0.269 0.00 0.00 O+0 HETATM 124 C UNK 0 1.196 -7.078 -0.205 0.00 0.00 C+0 HETATM 125 C UNK 0 2.228 -8.140 -0.531 0.00 0.00 C+0 HETATM 126 N UNK 0 1.567 -6.499 1.056 0.00 0.00 N+0 HETATM 127 C UNK 0 2.571 -5.554 1.314 0.00 0.00 C+0 HETATM 128 O UNK 0 2.276 -4.505 1.995 0.00 0.00 O+0 HETATM 129 H UNK 0 7.598 -7.165 1.775 0.00 0.00 H+0 HETATM 130 H UNK 0 5.798 -7.446 2.123 0.00 0.00 H+0 HETATM 131 H UNK 0 6.389 -7.145 0.466 0.00 0.00 H+0 HETATM 132 H UNK 0 6.697 -4.894 0.791 0.00 0.00 H+0 HETATM 133 H UNK 0 6.947 -5.024 2.595 0.00 0.00 H+0 HETATM 134 H UNK 0 4.730 -4.002 2.171 0.00 0.00 H+0 HETATM 135 H UNK 0 5.387 -5.949 3.911 0.00 0.00 H+0 HETATM 136 H UNK 0 4.089 -6.793 3.030 0.00 0.00 H+0 HETATM 137 H UNK 0 3.791 -5.178 3.840 0.00 0.00 H+0 HETATM 138 H UNK 0 4.315 -6.718 0.832 0.00 0.00 H+0 HETATM 139 H UNK 0 3.594 -5.545 -1.179 0.00 0.00 H+0 HETATM 140 H UNK 0 5.801 -2.697 0.493 0.00 0.00 H+0 HETATM 141 H UNK 0 5.929 -2.294 -2.429 0.00 0.00 H+0 HETATM 142 H UNK 0 8.668 0.167 -0.583 0.00 0.00 H+0 HETATM 143 H UNK 0 8.564 -2.866 -0.299 0.00 0.00 H+0 HETATM 144 H UNK 0 9.899 -1.691 0.195 0.00 0.00 H+0 HETATM 145 H UNK 0 11.197 -0.578 -1.445 0.00 0.00 H+0 HETATM 146 H UNK 0 12.151 -0.561 -3.699 0.00 0.00 H+0 HETATM 147 H UNK 0 11.136 -1.863 -5.461 0.00 0.00 H+0 HETATM 148 H UNK 0 9.113 -3.216 -4.978 0.00 0.00 H+0 HETATM 149 H UNK 0 8.168 -3.220 -2.704 0.00 0.00 H+0 HETATM 150 H UNK 0 7.296 -1.295 1.672 0.00 0.00 H+0 HETATM 151 H UNK 0 8.646 2.025 0.254 0.00 0.00 H+0 HETATM 152 H UNK 0 10.197 0.074 1.782 0.00 0.00 H+0 HETATM 153 H UNK 0 10.783 1.279 0.501 0.00 0.00 H+0 HETATM 154 H UNK 0 10.639 1.482 3.543 0.00 0.00 H+0 HETATM 155 H UNK 0 12.021 1.977 2.437 0.00 0.00 H+0 HETATM 156 H UNK 0 10.424 3.793 3.374 0.00 0.00 H+0 HETATM 157 H UNK 0 10.687 3.835 1.561 0.00 0.00 H+0 HETATM 158 H UNK 0 6.861 4.450 0.966 0.00 0.00 H+0 HETATM 159 H UNK 0 5.923 3.103 1.722 0.00 0.00 H+0 HETATM 160 H UNK 0 6.476 5.690 3.200 0.00 0.00 H+0 HETATM 161 H UNK 0 3.738 3.960 1.185 0.00 0.00 H+0 HETATM 162 H UNK 0 3.153 5.696 -0.379 0.00 0.00 H+0 HETATM 163 H UNK 0 4.865 5.640 0.066 0.00 0.00 H+0 HETATM 164 H UNK 0 1.677 7.508 0.229 0.00 0.00 H+0 HETATM 165 H UNK 0 1.629 9.902 0.777 0.00 0.00 H+0 HETATM 166 H UNK 0 3.663 11.068 1.593 0.00 0.00 H+0 HETATM 167 H UNK 0 5.793 9.800 1.866 0.00 0.00 H+0 HETATM 168 H UNK 0 5.854 7.463 1.331 0.00 0.00 H+0 HETATM 169 H UNK 0 1.903 5.996 2.515 0.00 0.00 H+0 HETATM 170 H UNK 0 1.814 3.378 -0.131 0.00 0.00 H+0 HETATM 171 H UNK 0 0.638 5.438 -0.391 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.082 4.159 -1.399 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.377 4.344 1.174 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.523 6.718 0.859 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.686 6.755 -0.472 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.913 7.363 1.567 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.096 6.041 2.498 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.833 5.391 0.120 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.386 4.362 1.545 0.00 0.00 H+0 HETATM 180 H UNK 0 -4.684 6.176 2.968 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.400 6.624 1.368 0.00 0.00 H+0 HETATM 182 H UNK 0 -5.323 3.721 1.899 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.443 5.479 5.032 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.768 5.533 0.268 0.00 0.00 H+0 HETATM 185 H UNK 0 -6.897 2.135 1.221 0.00 0.00 H+0 HETATM 186 H UNK 0 -9.362 2.856 2.606 0.00 0.00 H+0 HETATM 187 H UNK 0 -8.479 -1.143 2.069 0.00 0.00 H+0 HETATM 188 H UNK 0 -7.523 -1.570 4.370 0.00 0.00 H+0 HETATM 189 H UNK 0 -9.566 -2.121 5.268 0.00 0.00 H+0 HETATM 190 H UNK 0 -10.323 -0.484 4.939 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.129 -1.701 3.615 0.00 0.00 H+0 HETATM 192 H UNK 0 -8.772 0.634 5.467 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.407 0.822 3.144 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.697 -2.270 0.407 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.870 -2.500 1.812 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.646 -2.026 3.195 0.00 0.00 H+0 HETATM 197 H UNK 0 -5.747 -4.979 1.450 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.166 -6.369 2.315 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.670 -6.704 4.086 0.00 0.00 H+0 HETATM 200 H UNK 0 -6.825 -8.415 2.128 0.00 0.00 H+0 HETATM 201 H UNK 0 -4.768 -4.228 -0.532 0.00 0.00 H+0 HETATM 202 H UNK 0 -1.347 -5.784 -1.717 0.00 0.00 H+0 HETATM 203 H UNK 0 -0.462 -4.663 0.735 0.00 0.00 H+0 HETATM 204 H UNK 0 -2.014 -3.936 0.352 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.682 -1.354 -0.127 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.089 -0.874 -1.178 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.981 -2.596 -1.557 0.00 0.00 H+0 HETATM 208 H UNK 0 -2.821 -2.071 0.187 0.00 0.00 H+0 HETATM 209 H UNK 0 -1.655 0.050 -2.034 0.00 0.00 H+0 HETATM 210 H UNK 0 -0.933 -2.524 -3.442 0.00 0.00 H+0 HETATM 211 H UNK 0 -1.050 0.127 -5.761 0.00 0.00 H+0 HETATM 212 H UNK 0 -1.320 1.542 -3.824 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.138 1.638 -4.097 0.00 0.00 H+0 HETATM 214 H UNK 0 -1.282 2.059 -6.189 0.00 0.00 H+0 HETATM 215 H UNK 0 -2.740 -0.557 -7.185 0.00 0.00 H+0 HETATM 216 H UNK 0 -4.999 0.201 -4.395 0.00 0.00 H+0 HETATM 217 H UNK 0 -7.056 -0.714 -5.127 0.00 0.00 H+0 HETATM 218 H UNK 0 -6.978 0.271 -6.702 0.00 0.00 H+0 HETATM 219 H UNK 0 -5.913 -1.109 -6.419 0.00 0.00 H+0 HETATM 220 H UNK 0 -5.027 2.724 -5.074 0.00 0.00 H+0 HETATM 221 H UNK 0 -8.931 2.827 -4.051 0.00 0.00 H+0 HETATM 222 H UNK 0 -9.412 1.719 -5.999 0.00 0.00 H+0 HETATM 223 H UNK 0 -9.992 0.958 -4.575 0.00 0.00 H+0 HETATM 224 H UNK 0 -6.973 0.672 -3.137 0.00 0.00 H+0 HETATM 225 H UNK 0 -8.711 0.582 -2.855 0.00 0.00 H+0 HETATM 226 H UNK 0 -7.946 0.629 -0.088 0.00 0.00 H+0 HETATM 227 H UNK 0 -10.349 1.986 0.522 0.00 0.00 H+0 HETATM 228 H UNK 0 -10.222 2.139 -1.283 0.00 0.00 H+0 HETATM 229 H UNK 0 -10.186 0.526 -0.549 0.00 0.00 H+0 HETATM 230 H UNK 0 1.547 1.522 -1.906 0.00 0.00 H+0 HETATM 231 H UNK 0 1.622 -0.793 0.033 0.00 0.00 H+0 HETATM 232 H UNK 0 3.339 1.311 -0.895 0.00 0.00 H+0 HETATM 233 H UNK 0 2.990 1.557 0.843 0.00 0.00 H+0 HETATM 234 H UNK 0 3.272 -2.681 0.235 0.00 0.00 H+0 HETATM 235 H UNK 0 3.896 -2.654 -2.409 0.00 0.00 H+0 HETATM 236 H UNK 0 2.286 -2.364 -1.768 0.00 0.00 H+0 HETATM 237 H UNK 0 3.423 -0.965 -2.224 0.00 0.00 H+0 HETATM 238 H UNK 0 -0.910 2.420 0.732 0.00 0.00 H+0 HETATM 239 H UNK 0 -2.099 -7.450 0.562 0.00 0.00 H+0 HETATM 240 H UNK 0 1.213 -6.353 -1.042 0.00 0.00 H+0 HETATM 241 H UNK 0 2.933 -7.818 -1.294 0.00 0.00 H+0 HETATM 242 H UNK 0 2.739 -8.454 0.393 0.00 0.00 H+0 HETATM 243 H UNK 0 1.660 -9.014 -0.967 0.00 0.00 H+0 HETATM 244 H UNK 0 0.993 -6.831 1.896 0.00 0.00 H+0 CONECT 1 2 129 130 131 CONECT 2 1 3 132 133 CONECT 3 2 4 5 134 CONECT 4 3 135 136 137 CONECT 5 3 6 127 138 CONECT 6 5 7 139 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 116 140 CONECT 10 9 11 141 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 21 142 CONECT 14 13 15 143 144 CONECT 15 14 16 20 CONECT 16 15 17 145 CONECT 17 16 18 146 CONECT 18 17 19 147 CONECT 19 18 20 148 CONECT 20 19 15 149 CONECT 21 13 22 150 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 28 151 CONECT 25 24 26 152 153 CONECT 26 25 27 154 155 CONECT 27 26 28 156 157 CONECT 28 27 29 24 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 158 159 CONECT 32 31 33 160 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 43 161 CONECT 36 35 37 162 163 CONECT 37 36 38 42 CONECT 38 37 39 164 CONECT 39 38 40 165 CONECT 40 39 41 166 CONECT 41 40 42 167 CONECT 42 41 37 168 CONECT 43 35 44 169 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 120 170 CONECT 47 46 48 171 172 CONECT 48 47 49 173 CONECT 49 48 50 174 175 CONECT 50 49 51 176 177 CONECT 51 50 52 178 179 CONECT 52 51 53 180 181 CONECT 53 52 54 57 182 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 183 CONECT 57 53 58 184 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 108 185 CONECT 61 60 62 186 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 68 187 CONECT 65 64 66 67 188 CONECT 66 65 189 190 191 CONECT 67 65 192 CONECT 68 64 69 193 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 72 194 195 CONECT 72 71 73 196 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 81 197 CONECT 76 75 77 78 198 CONECT 77 76 199 CONECT 78 76 79 80 CONECT 79 78 CONECT 80 78 200 CONECT 81 75 82 201 CONECT 82 81 83 84 CONECT 83 82 CONECT 84 82 85 121 202 CONECT 85 84 86 203 204 CONECT 86 85 87 CONECT 87 86 88 89 205 CONECT 88 87 206 207 208 CONECT 89 87 90 110 209 CONECT 90 89 91 210 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 96 211 CONECT 94 93 95 212 213 CONECT 95 94 214 CONECT 96 93 97 215 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 100 101 216 CONECT 100 99 217 218 219 CONECT 101 99 102 220 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 105 106 221 CONECT 105 104 222 223 CONECT 106 104 107 224 225 CONECT 107 106 108 CONECT 108 107 109 60 226 CONECT 109 108 227 228 229 CONECT 110 89 111 112 CONECT 111 110 CONECT 112 110 113 230 CONECT 113 112 114 118 231 CONECT 114 113 115 232 233 CONECT 115 114 116 CONECT 116 115 117 9 234 CONECT 117 116 235 236 237 CONECT 118 113 119 120 CONECT 119 118 CONECT 120 118 46 238 CONECT 121 84 122 239 CONECT 122 121 123 124 CONECT 123 122 CONECT 124 122 125 126 240 CONECT 125 124 241 242 243 CONECT 126 124 127 244 CONECT 127 126 128 5 CONECT 128 127 CONECT 129 1 CONECT 130 1 CONECT 131 1 CONECT 132 2 CONECT 133 2 CONECT 134 3 CONECT 135 4 CONECT 136 4 CONECT 137 4 CONECT 138 5 CONECT 139 6 CONECT 140 9 CONECT 141 10 CONECT 142 13 CONECT 143 14 CONECT 144 14 CONECT 145 16 CONECT 146 17 CONECT 147 18 CONECT 148 19 CONECT 149 20 CONECT 150 21 CONECT 151 24 CONECT 152 25 CONECT 153 25 CONECT 154 26 CONECT 155 26 CONECT 156 27 CONECT 157 27 CONECT 158 31 CONECT 159 31 CONECT 160 32 CONECT 161 35 CONECT 162 36 CONECT 163 36 CONECT 164 38 CONECT 165 39 CONECT 166 40 CONECT 167 41 CONECT 168 42 CONECT 169 43 CONECT 170 46 CONECT 171 47 CONECT 172 47 CONECT 173 48 CONECT 174 49 CONECT 175 49 CONECT 176 50 CONECT 177 50 CONECT 178 51 CONECT 179 51 CONECT 180 52 CONECT 181 52 CONECT 182 53 CONECT 183 56 CONECT 184 57 CONECT 185 60 CONECT 186 61 CONECT 187 64 CONECT 188 65 CONECT 189 66 CONECT 190 66 CONECT 191 66 CONECT 192 67 CONECT 193 68 CONECT 194 71 CONECT 195 71 CONECT 196 72 CONECT 197 75 CONECT 198 76 CONECT 199 77 CONECT 200 80 CONECT 201 81 CONECT 202 84 CONECT 203 85 CONECT 204 85 CONECT 205 87 CONECT 206 88 CONECT 207 88 CONECT 208 88 CONECT 209 89 CONECT 210 90 CONECT 211 93 CONECT 212 94 CONECT 213 94 CONECT 214 95 CONECT 215 96 CONECT 216 99 CONECT 217 100 CONECT 218 100 CONECT 219 100 CONECT 220 101 CONECT 221 104 CONECT 222 105 CONECT 223 105 CONECT 224 106 CONECT 225 106 CONECT 226 108 CONECT 227 109 CONECT 228 109 CONECT 229 109 CONECT 230 112 CONECT 231 113 CONECT 232 114 CONECT 233 114 CONECT 234 116 CONECT 235 117 CONECT 236 117 CONECT 237 117 CONECT 238 120 CONECT 239 121 CONECT 240 124 CONECT 241 125 CONECT 242 125 CONECT 243 125 CONECT 244 126 MASTER 0 0 0 0 0 0 0 0 244 0 500 0 END SMILES for NP0016653 (Mathermycin)[H]OC(=O)[C@]([H])(O[H])[C@]1([H])N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]4([H])N(C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])C([H])([H])S[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)[C@@]([H])(O[H])C([H])([H])[H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C5([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@]([H])(SC2([H])[H])C([H])([H])[H])C([H])([H])S[C@@]3([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0016653 (Mathermycin)InChI=1S/C80H116N20O25S3/c1-9-36(2)56-74(117)86-38(4)64(107)92-52-35-128-41(7)58-77(120)93-51-34-127-42(8)60(78(121)95-56)96-67(110)48(28-44-21-14-11-15-22-44)89-72(115)53-24-18-26-100(53)55(104)31-84-66(109)47(27-43-19-12-10-13-20-43)88-68(111)49(90-70(51)113)29-82-25-17-16-23-46(79(122)123)87-76(119)59(40(6)126-33-45(81)65(108)85-37(3)63(106)91-50(32-101)69(112)97-58)98-75(118)57(39(5)102)94-54(103)30-83-73(116)61(99-71(52)114)62(105)80(124)125/h10-15,19-22,36-42,45-53,56-62,82,101-102,105H,9,16-18,23-35,81H2,1-8H3,(H,83,116)(H,84,109)(H,85,108)(H,86,117)(H,87,119)(H,88,111)(H,89,115)(H,90,113)(H,91,106)(H,92,107)(H,93,120)(H,94,103)(H,95,121)(H,96,110)(H,97,112)(H,98,118)(H,99,114)(H,122,123)(H,124,125)/t36-,37-,38-,39-,40+,41+,42-,45-,46-,47-,48-,49-,50-,51-,52+,53-,56-,57-,58-,59-,60-,61-,62+/m0/s1 3D Structure for NP0016653 (Mathermycin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C80H116N20O25S3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1854.1000 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1852.75826 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4S,13S,16S,19R,22S,25S,28S,31S,37S,40R,41R,44R,47S,50S,53R,56R,65S,70S,71R)-44-amino-4,16-dibenzyl-22-[(2S)-butan-2-yl]-31-[(R)-carboxy(hydroxy)methyl]-37-[(1S)-1-hydroxyethyl]-50-(hydroxymethyl)-25,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontane-65-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4S,13S,16S,19R,22S,25S,28S,31S,37S,40R,41R,44R,47S,50S,53R,56R,65S,70S,71R)-44-amino-4,16-dibenzyl-22-[(2S)-butan-2-yl]-31-[(R)-carboxy(hydroxy)methyl]-37-[(1S)-1-hydroxyethyl]-50-(hydroxymethyl)-25,41,47,70,71-pentamethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecaazapentacyclo[38.18.9.3^{19,56}.3^{28,53}.0^{9,13}]triheptacontane-65-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H]2NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]3CNCCCC[C@H](NC(=O)C4NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CS[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS[C@@H]4C)C(=O)N[C@@H](CSC2C)C(=O)N3)NC(=O)[C@H](C)NC1=O)[C@@H](O)C(O)=O)[C@H](C)O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C80H116N20O25S3/c1-9-36(2)56-74(117)86-38(4)64(107)92-52-35-128-41(7)58-77(120)93-51-34-127-42(8)60(78(121)95-56)96-67(110)48(28-44-21-14-11-15-22-44)89-72(115)53-24-18-26-100(53)55(104)31-84-66(109)47(27-43-19-12-10-13-20-43)88-68(111)49(90-70(51)113)29-82-25-17-16-23-46(79(122)123)87-76(119)59(40(6)126-33-45(81)65(108)85-37(3)63(106)91-50(32-101)69(112)97-58)98-75(118)57(39(5)102)94-54(103)30-83-73(116)61(99-71(52)114)62(105)80(124)125/h10-15,19-22,36-42,45-53,56-62,82,101-102,105H,9,16-18,23-35,81H2,1-8H3,(H,83,116)(H,84,109)(H,85,108)(H,86,117)(H,87,119)(H,88,111)(H,89,115)(H,90,113)(H,91,106)(H,92,107)(H,93,120)(H,94,103)(H,95,121)(H,96,110)(H,97,112)(H,98,118)(H,99,114)(H,122,123)(H,124,125)/t36-,37-,38-,39-,40+,41+,42?,45-,46-,47-,48-,49-,50-,51-,52+,53-,56-,57-,58-,59?,60-,61-,62+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DNVMJLMJKLCCOS-KSFQLRDRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028474 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684609 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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