Showing NP-Card for Lagmysin (NP0016267)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:17:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:22:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016267 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lagmysin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lagmysin is found in Streptomyces sp. NRRL S-118. Based on a literature review very few articles have been published on lagmysin. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0016267 (Lagmysin)
Mrv1652307042107143D
216218 0 0 0 0 999 V2000
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52164 1 0 0 0 0
52165 1 0 0 0 0
53166 1 0 0 0 0
53167 1 0 0 0 0
53168 1 0 0 0 0
54169 1 0 0 0 0
57170 1 1 0 0 0
58171 1 0 0 0 0
58172 1 0 0 0 0
61173 1 0 0 0 0
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63175 1 0 0 0 0
63176 1 0 0 0 0
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65178 1 0 0 0 0
65179 1 0 0 0 0
65180 1 0 0 0 0
66181 1 0 0 0 0
66182 1 0 0 0 0
66183 1 0 0 0 0
69184 1 0 0 0 0
70185 1 1 0 0 0
71186 1 0 0 0 0
71187 1 0 0 0 0
71188 1 0 0 0 0
74189 1 0 0 0 0
75190 1 0 0 0 0
75191 1 0 0 0 0
78192 1 0 0 0 0
79193 1 6 0 0 0
80194 1 0 0 0 0
80195 1 0 0 0 0
81196 1 0 0 0 0
81197 1 0 0 0 0
83198 1 0 0 0 0
83199 1 0 0 0 0
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98209 1 0 0 0 0
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99211 1 0 0 0 0
100212 1 0 0 0 0
100213 1 0 0 0 0
101214 1 1 0 0 0
104215 1 0 0 0 0
107216 1 0 0 0 0
M END
3D MOL for NP0016267 (Lagmysin)
RDKit 3D
216218 0 0 0 0 0 0 0 0999 V2000
-16.9126 0.0785 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.8751 -2.5572 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.0252 0.0597 1.0774 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.2083 0.6200 4.3390 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4918 0.0568 5.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5115 -0.0235 4.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.3043 0.0810 2.9623 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0199 0.8317 1.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2577 1.4903 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7817 2.2713 2.2066 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.4857 2.3290 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 1.2476 -0.5512 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2660 0.0142 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2482 0.0403 -1.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4813 -1.2126 0.1687 N 0 0 0 0 0 0 0 0 0 0 0 0
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8.6979 1.5178 3.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4551 1.6899 4.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.2362 -0.4508 2.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7000 0.1428 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1911 1.5581 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9924 1.5590 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
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-17.0035 3.4979 0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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3112 1 0
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17130 1 6
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30141 1 0
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41148 1 6
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57170 1 1
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58172 1 0
61173 1 0
62174 1 1
63175 1 0
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66183 1 0
69184 1 0
70185 1 1
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78192 1 0
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100212 1 0
100213 1 0
101214 1 1
104215 1 0
107216 1 0
M END
3D SDF for NP0016267 (Lagmysin)
Mrv1652307042107143D
216218 0 0 0 0 999 V2000
-16.9126 0.0785 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5163 0.5890 2.2647 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.5263 0.9538 3.7409 C 0 0 0 0 0 0 0 0 0 0 0 0
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NP0016267
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NP-MRD
> <SMILES>
[H]OC(=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])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C67H109N19O21/c1-32(2)17-40(58(97)72-25-52(91)70-26-53(92)78-44(22-38-24-69-31-74-38)62(101)85-47(29-87)64(103)82-43(20-35(7)8)61(100)84-46(67(106)107)21-36(9)10)80-60(99)42(19-34(5)6)81-63(102)45-23-51(90)77-41(18-33(3)4)59(98)75-37(11)56(95)71-27-54(93)76-39(14-15-50(68)89)57(96)73-28-55(94)79-48(30-88)66(105)86-16-12-13-49(86)65(104)83-45/h24,31-37,39-49,87-88H,12-23,25-30H2,1-11H3,(H2,68,89)(H,69,74)(H,70,91)(H,71,95)(H,72,97)(H,73,96)(H,75,98)(H,76,93)(H,77,90)(H,78,92)(H,79,94)(H,80,99)(H,81,102)(H,82,103)(H,83,104)(H,84,100)(H,85,101)(H,106,107)/t37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
> <INCHI_KEY>
ZTQPYZKGVGYZEI-MIHBLRRSSA-N
> <FORMULA>
C67H109N19O21
> <MOLECULAR_WEIGHT>
1516.721
> <EXACT_MASS>
1515.804541606
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
216
> <JCHEM_AVERAGE_POLARIZABILITY>
157.58410368520813
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-{[(7S,10S,16S,22S,27aS)-16-(2-carbamoylethyl)-22-(hydroxymethyl)-10-methyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]formamido}-4-methylpentanamido]-4-methylpentanamido]acetamido}acetamido)-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-methylpentanoic acid
> <ALOGPS_LOGP>
-0.24
> <JCHEM_LOGP>
-9.777654296686844
> <ALOGPS_LOGS>
-4.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.2107735650716
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.022567741816444
> <JCHEM_PKA_STRONGEST_BASIC>
6.743829569850109
> <JCHEM_POLAR_SURFACE_AREA>
606.3399999999999
> <JCHEM_REFRACTIVITY>
374.13700000000034
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.49e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-{[(7S,10S,16S,22S,27aS)-16-(2-carbamoylethyl)-22-(hydroxymethyl)-10-methyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]formamido}-4-methylpentanamido]-4-methylpentanamido]acetamido}acetamido)-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-methylpentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016267 (Lagmysin)
RDKit 3D
216218 0 0 0 0 0 0 0 0999 V2000
-16.9126 0.0785 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5163 0.5890 2.2647 C 0 0 2 0 0 0 0 0 0 0 0 0
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-15.3295 1.3829 -0.0584 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.9232 1.9472 -2.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2294 3.0693 -3.4106 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0016267 (Lagmysin)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 -16.913 0.079 1.916 0.00 0.00 C+0 HETATM 2 C UNK 0 -15.516 0.589 2.265 0.00 0.00 C+0 HETATM 3 C UNK 0 -15.526 0.954 3.741 0.00 0.00 C+0 HETATM 4 C UNK 0 -15.248 1.803 1.441 0.00 0.00 C+0 HETATM 5 C UNK 0 -15.329 1.383 -0.058 0.00 0.00 C+0 HETATM 6 N UNK 0 -14.395 0.468 -0.451 0.00 0.00 N+0 HETATM 7 C UNK 0 -13.491 -0.410 -0.821 0.00 0.00 C+0 HETATM 8 O UNK 0 -12.421 -0.424 0.176 0.00 0.00 O+0 HETATM 9 C UNK 0 -13.077 -1.381 -1.795 0.00 0.00 C+0 HETATM 10 C UNK 0 -13.705 -2.715 -1.871 0.00 0.00 C+0 HETATM 11 C UNK 0 -15.160 -2.777 -2.183 0.00 0.00 C+0 HETATM 12 C UNK 0 -15.998 -2.030 -1.188 0.00 0.00 C+0 HETATM 13 C UNK 0 -15.589 -4.254 -2.032 0.00 0.00 C+0 HETATM 14 N UNK 0 -11.619 -1.614 -1.569 0.00 0.00 N+0 HETATM 15 C UNK 0 -10.718 -0.668 -2.152 0.00 0.00 C+0 HETATM 16 O UNK 0 -11.259 0.231 -2.819 0.00 0.00 O+0 HETATM 17 C UNK 0 -9.238 -0.715 -1.981 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.860 -1.690 -0.878 0.00 0.00 C+0 HETATM 19 O UNK 0 -9.247 -2.971 -1.234 0.00 0.00 O+0 HETATM 20 N UNK 0 -8.794 0.611 -1.640 0.00 0.00 N+0 HETATM 21 C UNK 0 -8.181 1.662 -2.306 0.00 0.00 C+0 HETATM 22 O UNK 0 -7.866 1.648 -3.482 0.00 0.00 O+0 HETATM 23 C UNK 0 -7.876 2.919 -1.497 0.00 0.00 C+0 HETATM 24 C UNK 0 -8.861 3.991 -1.657 0.00 0.00 C+0 HETATM 25 C UNK 0 -10.241 3.743 -1.265 0.00 0.00 C+0 HETATM 26 C UNK 0 -11.187 3.186 -2.098 0.00 0.00 C+0 HETATM 27 N UNK 0 -12.336 3.141 -1.479 0.00 0.00 N+0 HETATM 28 C UNK 0 -12.153 3.668 -0.234 0.00 0.00 C+0 HETATM 29 N UNK 0 -10.842 4.044 -0.102 0.00 0.00 N+0 HETATM 30 N UNK 0 -6.576 3.467 -1.837 0.00 0.00 N+0 HETATM 31 C UNK 0 -5.508 2.773 -2.424 0.00 0.00 C+0 HETATM 32 O UNK 0 -5.345 1.666 -2.852 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.228 3.701 -2.525 0.00 0.00 C+0 HETATM 34 N UNK 0 -3.156 3.035 -3.170 0.00 0.00 N+0 HETATM 35 C UNK 0 -2.632 1.811 -2.690 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.147 1.307 -1.642 0.00 0.00 O+0 HETATM 37 C UNK 0 -1.519 1.137 -3.388 0.00 0.00 C+0 HETATM 38 N UNK 0 -1.259 -0.146 -2.715 0.00 0.00 N+0 HETATM 39 C UNK 0 -0.891 -0.113 -1.366 0.00 0.00 C+0 HETATM 40 O UNK 0 -0.802 1.128 -0.889 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.598 -1.131 -0.398 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.452 -2.297 -0.189 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.880 -2.211 0.191 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.859 -1.661 -0.768 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.390 -3.462 0.877 0.00 0.00 C+0 HETATM 46 N UNK 0 -0.252 -0.548 0.931 0.00 0.00 N+0 HETATM 47 C UNK 0 0.944 -1.169 1.476 0.00 0.00 C+0 HETATM 48 O UNK 0 1.510 -2.036 0.746 0.00 0.00 O+0 HETATM 49 C UNK 0 1.531 -0.874 2.791 0.00 0.00 C+0 HETATM 50 C UNK 0 1.028 0.424 3.341 0.00 0.00 C+0 HETATM 51 C UNK 0 1.494 0.786 4.713 0.00 0.00 C+0 HETATM 52 C UNK 0 0.996 -0.252 5.714 0.00 0.00 C+0 HETATM 53 C UNK 0 2.947 0.930 4.929 0.00 0.00 C+0 HETATM 54 N UNK 0 2.982 -0.733 2.446 0.00 0.00 N+0 HETATM 55 C UNK 0 3.791 -1.739 1.864 0.00 0.00 C+0 HETATM 56 O UNK 0 3.446 -2.882 1.541 0.00 0.00 O+0 HETATM 57 C UNK 0 5.205 -1.286 1.597 0.00 0.00 C+0 HETATM 58 C UNK 0 5.870 -0.420 2.534 0.00 0.00 C+0 HETATM 59 C UNK 0 6.667 -1.190 3.570 0.00 0.00 C+0 HETATM 60 O UNK 0 6.310 -1.012 4.755 0.00 0.00 O+0 HETATM 61 N UNK 0 7.729 -2.051 3.269 0.00 0.00 N+0 HETATM 62 C UNK 0 8.918 -1.805 2.508 0.00 0.00 C+0 HETATM 63 C UNK 0 8.875 -2.557 1.196 0.00 0.00 C+0 HETATM 64 C UNK 0 10.080 -2.435 0.321 0.00 0.00 C+0 HETATM 65 C UNK 0 11.323 -3.000 1.007 0.00 0.00 C+0 HETATM 66 C UNK 0 9.847 -3.275 -0.918 0.00 0.00 C+0 HETATM 67 C UNK 0 9.085 -0.342 2.260 0.00 0.00 C+0 HETATM 68 O UNK 0 9.025 0.060 1.077 0.00 0.00 O+0 HETATM 69 N UNK 0 9.310 0.637 3.247 0.00 0.00 N+0 HETATM 70 C UNK 0 10.208 0.620 4.339 0.00 0.00 C+0 HETATM 71 C UNK 0 9.492 0.057 5.535 0.00 0.00 C+0 HETATM 72 C UNK 0 11.511 -0.024 4.110 0.00 0.00 C+0 HETATM 73 O UNK 0 11.957 -0.749 5.067 0.00 0.00 O+0 HETATM 74 N UNK 0 12.304 0.081 2.962 0.00 0.00 N+0 HETATM 75 C UNK 0 12.020 0.832 1.763 0.00 0.00 C+0 HETATM 76 C UNK 0 13.258 1.490 1.302 0.00 0.00 C+0 HETATM 77 O UNK 0 13.782 2.271 2.207 0.00 0.00 O+0 HETATM 78 N UNK 0 13.920 1.403 0.086 0.00 0.00 N+0 HETATM 79 C UNK 0 13.444 1.164 -1.248 0.00 0.00 C+0 HETATM 80 C UNK 0 14.637 1.373 -2.209 0.00 0.00 C+0 HETATM 81 C UNK 0 15.714 0.386 -1.881 0.00 0.00 C+0 HETATM 82 C UNK 0 16.960 0.583 -2.705 0.00 0.00 C+0 HETATM 83 N UNK 0 17.928 -0.412 -2.752 0.00 0.00 N+0 HETATM 84 O UNK 0 17.122 1.660 -3.344 0.00 0.00 O+0 HETATM 85 C UNK 0 12.964 -0.221 -1.456 0.00 0.00 C+0 HETATM 86 O UNK 0 13.367 -1.068 -0.594 0.00 0.00 O+0 HETATM 87 N UNK 0 12.152 -0.669 -2.476 0.00 0.00 N+0 HETATM 88 C UNK 0 10.998 -0.075 -3.078 0.00 0.00 C+0 HETATM 89 C UNK 0 9.953 0.411 -2.162 0.00 0.00 C+0 HETATM 90 O UNK 0 10.325 1.080 -1.174 0.00 0.00 O+0 HETATM 91 N UNK 0 8.535 0.172 -2.310 0.00 0.00 N+0 HETATM 92 C UNK 0 7.676 0.764 -3.295 0.00 0.00 C+0 HETATM 93 C UNK 0 6.853 -0.211 -4.097 0.00 0.00 C+0 HETATM 94 O UNK 0 6.047 -1.037 -3.393 0.00 0.00 O+0 HETATM 95 C UNK 0 6.923 1.947 -2.826 0.00 0.00 C+0 HETATM 96 O UNK 0 7.229 3.069 -3.411 0.00 0.00 O+0 HETATM 97 N UNK 0 5.929 1.966 -1.836 0.00 0.00 N+0 HETATM 98 C UNK 0 4.662 2.695 -1.826 0.00 0.00 C+0 HETATM 99 C UNK 0 4.241 2.751 -0.395 0.00 0.00 C+0 HETATM 100 C UNK 0 5.486 2.329 0.358 0.00 0.00 C+0 HETATM 101 C UNK 0 6.053 1.248 -0.551 0.00 0.00 C+0 HETATM 102 C UNK 0 5.266 0.014 -0.559 0.00 0.00 C+0 HETATM 103 O UNK 0 4.248 0.040 -1.337 0.00 0.00 O+0 HETATM 104 N UNK 0 5.481 -1.213 0.169 0.00 0.00 N+0 HETATM 105 C UNK 0 -15.625 2.518 -0.925 0.00 0.00 C+0 HETATM 106 O UNK 0 -15.258 2.602 -2.091 0.00 0.00 O+0 HETATM 107 O UNK 0 -16.383 3.600 -0.417 0.00 0.00 O+0 HETATM 108 H UNK 0 -17.377 -0.334 2.852 0.00 0.00 H+0 HETATM 109 H UNK 0 -17.571 0.891 1.580 0.00 0.00 H+0 HETATM 110 H UNK 0 -16.812 -0.696 1.158 0.00 0.00 H+0 HETATM 111 H UNK 0 -14.739 -0.163 2.108 0.00 0.00 H+0 HETATM 112 H UNK 0 -16.439 0.469 4.172 0.00 0.00 H+0 HETATM 113 H UNK 0 -15.680 2.020 3.873 0.00 0.00 H+0 HETATM 114 H UNK 0 -14.661 0.531 4.237 0.00 0.00 H+0 HETATM 115 H UNK 0 -15.828 2.660 1.663 0.00 0.00 H+0 HETATM 116 H UNK 0 -14.132 2.035 1.548 0.00 0.00 H+0 HETATM 117 H UNK 0 -16.371 0.789 -0.005 0.00 0.00 H+0 HETATM 118 H UNK 0 -13.480 1.136 0.333 0.00 0.00 H+0 HETATM 119 H UNK 0 -13.070 -0.892 -2.821 0.00 0.00 H+0 HETATM 120 H UNK 0 -13.193 -3.274 -2.709 0.00 0.00 H+0 HETATM 121 H UNK 0 -13.465 -3.269 -0.917 0.00 0.00 H+0 HETATM 122 H UNK 0 -15.405 -2.442 -3.201 0.00 0.00 H+0 HETATM 123 H UNK 0 -16.332 -1.066 -1.570 0.00 0.00 H+0 HETATM 124 H UNK 0 -16.915 -2.620 -0.946 0.00 0.00 H+0 HETATM 125 H UNK 0 -15.418 -1.967 -0.231 0.00 0.00 H+0 HETATM 126 H UNK 0 -16.383 -4.496 -2.759 0.00 0.00 H+0 HETATM 127 H UNK 0 -15.913 -4.383 -0.986 0.00 0.00 H+0 HETATM 128 H UNK 0 -14.688 -4.854 -2.215 0.00 0.00 H+0 HETATM 129 H UNK 0 -11.361 -2.409 -1.025 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.790 -1.005 -2.927 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.376 -1.346 0.082 0.00 0.00 H+0 HETATM 132 H UNK 0 -7.785 -1.625 -0.688 0.00 0.00 H+0 HETATM 133 H UNK 0 -8.994 -3.651 -0.588 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.995 0.835 -0.576 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.818 2.523 -0.430 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.485 4.872 -1.021 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.797 4.364 -2.723 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.928 2.852 -3.125 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.887 3.787 0.542 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.410 4.483 0.732 0.00 0.00 H+0 HETATM 141 H UNK 0 -6.473 4.517 -1.587 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.597 4.614 -2.924 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.991 3.881 -1.431 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.738 3.451 -4.038 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.744 1.037 -4.439 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.619 1.784 -3.176 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.345 -1.039 -3.228 0.00 0.00 H+0 HETATM 148 H UNK 0 0.413 -1.598 -0.768 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.978 -2.967 0.631 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.397 -3.027 -1.077 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.934 -1.445 1.092 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.731 -2.397 -0.911 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.385 -1.512 -1.754 0.00 0.00 H+0 HETATM 154 H UNK 0 -4.341 -0.715 -0.432 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.675 -4.205 0.132 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.576 -3.905 1.512 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.285 -3.221 1.487 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.750 0.160 1.373 0.00 0.00 H+0 HETATM 159 H UNK 0 1.461 -1.723 3.461 0.00 0.00 H+0 HETATM 160 H UNK 0 1.296 1.291 2.664 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.083 0.430 3.343 0.00 0.00 H+0 HETATM 162 H UNK 0 1.021 1.764 5.007 0.00 0.00 H+0 HETATM 163 H UNK 0 1.730 -1.077 5.673 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.037 -0.557 5.406 0.00 0.00 H+0 HETATM 165 H UNK 0 1.016 0.206 6.716 0.00 0.00 H+0 HETATM 166 H UNK 0 3.041 1.326 6.015 0.00 0.00 H+0 HETATM 167 H UNK 0 3.437 1.763 4.350 0.00 0.00 H+0 HETATM 168 H UNK 0 3.506 -0.007 4.976 0.00 0.00 H+0 HETATM 169 H UNK 0 3.344 0.224 2.651 0.00 0.00 H+0 HETATM 170 H UNK 0 5.754 -2.337 1.826 0.00 0.00 H+0 HETATM 171 H UNK 0 6.620 0.281 2.069 0.00 0.00 H+0 HETATM 172 H UNK 0 5.176 0.283 3.035 0.00 0.00 H+0 HETATM 173 H UNK 0 7.656 -3.035 3.663 0.00 0.00 H+0 HETATM 174 H UNK 0 9.821 -2.138 3.050 0.00 0.00 H+0 HETATM 175 H UNK 0 8.600 -3.613 1.292 0.00 0.00 H+0 HETATM 176 H UNK 0 8.026 -2.108 0.581 0.00 0.00 H+0 HETATM 177 H UNK 0 10.277 -1.422 -0.050 0.00 0.00 H+0 HETATM 178 H UNK 0 11.005 -3.665 1.870 0.00 0.00 H+0 HETATM 179 H UNK 0 11.898 -3.656 0.329 0.00 0.00 H+0 HETATM 180 H UNK 0 11.929 -2.190 1.461 0.00 0.00 H+0 HETATM 181 H UNK 0 9.312 -4.189 -0.604 0.00 0.00 H+0 HETATM 182 H UNK 0 10.875 -3.592 -1.279 0.00 0.00 H+0 HETATM 183 H UNK 0 9.311 -2.707 -1.694 0.00 0.00 H+0 HETATM 184 H UNK 0 8.698 1.518 3.177 0.00 0.00 H+0 HETATM 185 H UNK 0 10.455 1.690 4.615 0.00 0.00 H+0 HETATM 186 H UNK 0 9.329 -1.034 5.407 0.00 0.00 H+0 HETATM 187 H UNK 0 9.883 0.340 6.505 0.00 0.00 H+0 HETATM 188 H UNK 0 8.449 0.518 5.494 0.00 0.00 H+0 HETATM 189 H UNK 0 13.236 -0.451 2.954 0.00 0.00 H+0 HETATM 190 H UNK 0 11.700 0.143 0.990 0.00 0.00 H+0 HETATM 191 H UNK 0 11.191 1.558 1.902 0.00 0.00 H+0 HETATM 192 H UNK 0 14.992 1.559 0.167 0.00 0.00 H+0 HETATM 193 H UNK 0 12.714 1.945 -1.515 0.00 0.00 H+0 HETATM 194 H UNK 0 15.013 2.409 -2.097 0.00 0.00 H+0 HETATM 195 H UNK 0 14.200 1.295 -3.206 0.00 0.00 H+0 HETATM 196 H UNK 0 15.330 -0.647 -2.191 0.00 0.00 H+0 HETATM 197 H UNK 0 16.036 0.355 -0.837 0.00 0.00 H+0 HETATM 198 H UNK 0 18.766 -0.360 -3.365 0.00 0.00 H+0 HETATM 199 H UNK 0 17.834 -1.253 -2.172 0.00 0.00 H+0 HETATM 200 H UNK 0 12.384 -1.642 -2.930 0.00 0.00 H+0 HETATM 201 H UNK 0 11.289 0.832 -3.699 0.00 0.00 H+0 HETATM 202 H UNK 0 10.557 -0.764 -3.866 0.00 0.00 H+0 HETATM 203 H UNK 0 8.066 -0.488 -1.603 0.00 0.00 H+0 HETATM 204 H UNK 0 8.417 1.178 -4.120 0.00 0.00 H+0 HETATM 205 H UNK 0 7.517 -0.794 -4.826 0.00 0.00 H+0 HETATM 206 H UNK 0 6.175 0.404 -4.799 0.00 0.00 H+0 HETATM 207 H UNK 0 5.739 -1.848 -3.842 0.00 0.00 H+0 HETATM 208 H UNK 0 3.900 2.198 -2.433 0.00 0.00 H+0 HETATM 209 H UNK 0 4.815 3.737 -2.155 0.00 0.00 H+0 HETATM 210 H UNK 0 4.016 3.782 -0.018 0.00 0.00 H+0 HETATM 211 H UNK 0 3.430 2.036 -0.160 0.00 0.00 H+0 HETATM 212 H UNK 0 6.248 3.126 0.410 0.00 0.00 H+0 HETATM 213 H UNK 0 5.193 2.028 1.347 0.00 0.00 H+0 HETATM 214 H UNK 0 7.099 1.151 -0.267 0.00 0.00 H+0 HETATM 215 H UNK 0 5.827 -2.046 -0.336 0.00 0.00 H+0 HETATM 216 H UNK 0 -17.003 3.498 0.351 0.00 0.00 H+0 CONECT 1 2 108 109 110 CONECT 2 1 3 4 111 CONECT 3 2 112 113 114 CONECT 4 2 5 115 116 CONECT 5 4 6 105 117 CONECT 6 5 7 118 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 119 CONECT 10 9 11 120 121 CONECT 11 10 12 13 122 CONECT 12 11 123 124 125 CONECT 13 11 126 127 128 CONECT 14 9 15 129 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 20 130 CONECT 18 17 19 131 132 CONECT 19 18 133 CONECT 20 17 21 134 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 30 135 CONECT 24 23 25 136 137 CONECT 25 24 26 29 CONECT 26 25 27 138 CONECT 27 26 28 CONECT 28 27 29 139 CONECT 29 28 25 140 CONECT 30 23 31 141 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 142 143 CONECT 34 33 35 144 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 145 146 CONECT 38 37 39 147 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 46 148 CONECT 42 41 43 149 150 CONECT 43 42 44 45 151 CONECT 44 43 152 153 154 CONECT 45 43 155 156 157 CONECT 46 41 47 158 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 54 159 CONECT 50 49 51 160 161 CONECT 51 50 52 53 162 CONECT 52 51 163 164 165 CONECT 53 51 166 167 168 CONECT 54 49 55 169 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 104 170 CONECT 58 57 59 171 172 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 173 CONECT 62 61 63 67 174 CONECT 63 62 64 175 176 CONECT 64 63 65 66 177 CONECT 65 64 178 179 180 CONECT 66 64 181 182 183 CONECT 67 62 68 69 CONECT 68 67 CONECT 69 67 70 184 CONECT 70 69 71 72 185 CONECT 71 70 186 187 188 CONECT 72 70 73 74 CONECT 73 72 CONECT 74 72 75 189 CONECT 75 74 76 190 191 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 192 CONECT 79 78 80 85 193 CONECT 80 79 81 194 195 CONECT 81 80 82 196 197 CONECT 82 81 83 84 CONECT 83 82 198 199 CONECT 84 82 CONECT 85 79 86 87 CONECT 86 85 CONECT 87 85 88 200 CONECT 88 87 89 201 202 CONECT 89 88 90 91 CONECT 90 89 CONECT 91 89 92 203 CONECT 92 91 93 95 204 CONECT 93 92 94 205 206 CONECT 94 93 207 CONECT 95 92 96 97 CONECT 96 95 CONECT 97 95 98 101 CONECT 98 97 99 208 209 CONECT 99 98 100 210 211 CONECT 100 99 101 212 213 CONECT 101 100 102 97 214 CONECT 102 101 103 104 CONECT 103 102 CONECT 104 102 57 215 CONECT 105 5 106 107 CONECT 106 105 CONECT 107 105 216 CONECT 108 1 CONECT 109 1 CONECT 110 1 CONECT 111 2 CONECT 112 3 CONECT 113 3 CONECT 114 3 CONECT 115 4 CONECT 116 4 CONECT 117 5 CONECT 118 6 CONECT 119 9 CONECT 120 10 CONECT 121 10 CONECT 122 11 CONECT 123 12 CONECT 124 12 CONECT 125 12 CONECT 126 13 CONECT 127 13 CONECT 128 13 CONECT 129 14 CONECT 130 17 CONECT 131 18 CONECT 132 18 CONECT 133 19 CONECT 134 20 CONECT 135 23 CONECT 136 24 CONECT 137 24 CONECT 138 26 CONECT 139 28 CONECT 140 29 CONECT 141 30 CONECT 142 33 CONECT 143 33 CONECT 144 34 CONECT 145 37 CONECT 146 37 CONECT 147 38 CONECT 148 41 CONECT 149 42 CONECT 150 42 CONECT 151 43 CONECT 152 44 CONECT 153 44 CONECT 154 44 CONECT 155 45 CONECT 156 45 CONECT 157 45 CONECT 158 46 CONECT 159 49 CONECT 160 50 CONECT 161 50 CONECT 162 51 CONECT 163 52 CONECT 164 52 CONECT 165 52 CONECT 166 53 CONECT 167 53 CONECT 168 53 CONECT 169 54 CONECT 170 57 CONECT 171 58 CONECT 172 58 CONECT 173 61 CONECT 174 62 CONECT 175 63 CONECT 176 63 CONECT 177 64 CONECT 178 65 CONECT 179 65 CONECT 180 65 CONECT 181 66 CONECT 182 66 CONECT 183 66 CONECT 184 69 CONECT 185 70 CONECT 186 71 CONECT 187 71 CONECT 188 71 CONECT 189 74 CONECT 190 75 CONECT 191 75 CONECT 192 78 CONECT 193 79 CONECT 194 80 CONECT 195 80 CONECT 196 81 CONECT 197 81 CONECT 198 83 CONECT 199 83 CONECT 200 87 CONECT 201 88 CONECT 202 88 CONECT 203 91 CONECT 204 92 CONECT 205 93 CONECT 206 93 CONECT 207 94 CONECT 208 98 CONECT 209 98 CONECT 210 99 CONECT 211 99 CONECT 212 100 CONECT 213 100 CONECT 214 101 CONECT 215 104 CONECT 216 107 MASTER 0 0 0 0 0 0 0 0 216 0 436 0 END SMILES for NP0016267 (Lagmysin)[H]OC(=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])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0016267 (Lagmysin)InChI=1S/C67H109N19O21/c1-32(2)17-40(58(97)72-25-52(91)70-26-53(92)78-44(22-38-24-69-31-74-38)62(101)85-47(29-87)64(103)82-43(20-35(7)8)61(100)84-46(67(106)107)21-36(9)10)80-60(99)42(19-34(5)6)81-63(102)45-23-51(90)77-41(18-33(3)4)59(98)75-37(11)56(95)71-27-54(93)76-39(14-15-50(68)89)57(96)73-28-55(94)79-48(30-88)66(105)86-16-12-13-49(86)65(104)83-45/h24,31-37,39-49,87-88H,12-23,25-30H2,1-11H3,(H2,68,89)(H,69,74)(H,70,91)(H,71,95)(H,72,97)(H,73,96)(H,75,98)(H,76,93)(H,77,90)(H,78,92)(H,79,94)(H,80,99)(H,81,102)(H,82,103)(H,83,104)(H,84,100)(H,85,101)(H,106,107)/t37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1 3D Structure for NP0016267 (Lagmysin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C67H109N19O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1516.7210 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1515.80454 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-{[(7S,10S,16S,22S,27aS)-16-(2-carbamoylethyl)-22-(hydroxymethyl)-10-methyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]formamido}-4-methylpentanamido]-4-methylpentanamido]acetamido}acetamido)-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-{[(7S,10S,16S,22S,27aS)-16-(2-carbamoylethyl)-22-(hydroxymethyl)-10-methyl-7-(2-methylpropyl)-1,5,8,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]formamido}-4-methylpentanamido]-4-methylpentanamido]acetamido}acetamido)-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-4-methylpentanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H109N19O21/c1-32(2)17-40(58(97)72-25-52(91)70-26-53(92)78-44(22-38-24-69-31-74-38)62(101)85-47(29-87)64(103)82-43(20-35(7)8)61(100)84-46(67(106)107)21-36(9)10)80-60(99)42(19-34(5)6)81-63(102)45-23-51(90)77-41(18-33(3)4)59(98)75-37(11)56(95)71-27-54(93)76-39(14-15-50(68)89)57(96)73-28-55(94)79-48(30-88)66(105)86-16-12-13-49(86)65(104)83-45/h24,31-37,39-49,87-88H,12-23,25-30H2,1-11H3,(H2,68,89)(H,69,74)(H,70,91)(H,71,95)(H,72,97)(H,73,96)(H,75,98)(H,76,93)(H,77,90)(H,78,92)(H,79,94)(H,80,99)(H,81,102)(H,82,103)(H,83,104)(H,84,100)(H,85,101)(H,106,107)/t37-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZTQPYZKGVGYZEI-MIHBLRRSSA-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 | NPA028410 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 124080857 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
