Showing NP-Card for Canucin B (NP0019075)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:37:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:29:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019075 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Canucin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Canucin B is found in Streptomyces and Streptomyces canus. Based on a literature review very few articles have been published on (2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-({[(3S,6R,9R,16S,22S,27aS)-22-benzyl-1,4,7,11,14,17,20-heptahydroxy-6-methyl-3-(2-methylpropyl)-23-oxo-16-(propan-2-yl)-3H,6H,9H,10H,13H,16H,19H,22H,23H,25H,26H,27H,27aH-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl](hydroxy)methylidene}amino)-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1-hydroxy-3-phenylpropylidene]amino}butanedioic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019075 (Canucin B)
Mrv1652307042107433D
215221 0 0 0 0 999 V2000
-6.3365 -1.1881 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
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16132 1 0 0 0 0
17133 1 0 0 0 0
20134 1 1 0 0 0
21135 1 0 0 0 0
21136 1 0 0 0 0
23137 1 0 0 0 0
24138 1 0 0 0 0
25139 1 0 0 0 0
26140 1 0 0 0 0
27141 1 0 0 0 0
28142 1 0 0 0 0
31143 1 1 0 0 0
32144 1 0 0 0 0
32145 1 0 0 0 0
35146 1 0 0 0 0
36147 1 0 0 0 0
36148 1 0 0 0 0
39149 1 0 0 0 0
40150 1 1 0 0 0
41151 1 6 0 0 0
42152 1 0 0 0 0
42153 1 0 0 0 0
42154 1 0 0 0 0
43155 1 0 0 0 0
43156 1 0 0 0 0
43157 1 0 0 0 0
46158 1 0 0 0 0
47159 1 0 0 0 0
47160 1 0 0 0 0
50161 1 0 0 0 0
51162 1 6 0 0 0
52163 1 0 0 0 0
52164 1 0 0 0 0
54165 1 0 0 0 0
55166 1 0 0 0 0
56167 1 0 0 0 0
57168 1 0 0 0 0
58169 1 0 0 0 0
62170 1 0 0 0 0
62171 1 0 0 0 0
63172 1 0 0 0 0
63173 1 0 0 0 0
64174 1 0 0 0 0
64175 1 0 0 0 0
65176 1 6 0 0 0
68177 1 0 0 0 0
69178 1 6 0 0 0
70179 1 0 0 0 0
70180 1 0 0 0 0
71181 1 6 0 0 0
72182 1 0 0 0 0
72183 1 0 0 0 0
72184 1 0 0 0 0
73185 1 0 0 0 0
73186 1 0 0 0 0
73187 1 0 0 0 0
76188 1 0 0 0 0
77189 1 6 0 0 0
78190 1 0 0 0 0
78191 1 0 0 0 0
78192 1 0 0 0 0
81193 1 0 0 0 0
84194 1 0 0 0 0
85195 1 1 0 0 0
86196 1 0 0 0 0
86197 1 0 0 0 0
88198 1 0 0 0 0
89199 1 0 0 0 0
90200 1 0 0 0 0
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95202 1 6 0 0 0
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98205 1 0 0 0 0
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100207 1 0 0 0 0
101208 1 0 0 0 0
102209 1 0 0 0 0
105210 1 0 0 0 0
106211 1 1 0 0 0
107212 1 0 0 0 0
107213 1 0 0 0 0
110214 1 0 0 0 0
113215 1 0 0 0 0
M END
3D MOL for NP0019075 (Canucin B)
RDKit 3D
215221 0 0 0 0 0 0 0 0999 V2000
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96203 1 0
96204 1 0
98205 1 0
99206 1 0
100207 1 0
101208 1 0
102209 1 0
105210 1 0
106211 1 1
107212 1 0
107213 1 0
110214 1 0
113215 1 0
M END
3D SDF for NP0019075 (Canucin B)
Mrv1652307042107433D
215221 0 0 0 0 999 V2000
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102209 1 0 0 0 0
105210 1 0 0 0 0
106211 1 1 0 0 0
107212 1 0 0 0 0
107213 1 0 0 0 0
110214 1 0 0 0 0
113215 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019075
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[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])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([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)C1([H])[H])C([H])(C([H])([H])[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])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[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])C1=C([H])N([H])C([H])=N1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C79H102N16O18/c1-8-46(6)67(77(110)91-57(37-52-40-80-43-83-52)72(105)87-55(34-49-24-15-10-16-25-49)71(104)92-60(79(112)113)39-65(99)100)94-74(107)56(35-50-26-17-11-18-27-50)89-70(103)54(33-48-22-13-9-14-23-48)88-73(106)58-38-62(96)81-41-64(98)93-66(45(4)5)76(109)82-42-63(97)85-59(36-51-28-19-12-20-29-51)78(111)95-31-21-30-61(95)75(108)90-53(32-44(2)3)69(102)84-47(7)68(101)86-58/h9-20,22-29,40,43-47,53-61,66-67H,8,21,30-39,41-42H2,1-7H3,(H,80,83)(H,81,96)(H,82,109)(H,84,102)(H,85,97)(H,86,101)(H,87,105)(H,88,106)(H,89,103)(H,90,108)(H,91,110)(H,92,104)(H,93,98)(H,94,107)(H,99,100)(H,112,113)/t46-,47+,53-,54-,55-,56-,57-,58+,59-,60-,61-,66-,67-/m0/s1
> <INCHI_KEY>
HFUVEKUMCOZNEW-GWGLQJHZSA-N
> <FORMULA>
C79H102N16O18
> <MOLECULAR_WEIGHT>
1563.779
> <EXACT_MASS>
1562.755800508
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
215
> <JCHEM_AVERAGE_POLARIZABILITY>
158.38318233896297
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(3S,6R,9R,16S,22S,27aS)-22-benzyl-6-methyl-3-(2-methylpropyl)-1,4,7,11,14,17,20,23-octaoxo-16-(propan-2-yl)-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]butanedioic acid
> <ALOGPS_LOGP>
2.68
> <JCHEM_LOGP>
-1.2175132159129707
> <ALOGPS_LOGS>
-5.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.2385516738144124
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.561161862266557
> <JCHEM_PKA_STRONGEST_BASIC>
6.556564761722254
> <JCHEM_POLAR_SURFACE_AREA>
501.8899999999999
> <JCHEM_REFRACTIVITY>
404.6735000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.19e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(3S,6R,9R,16S,22S,27aS)-22-benzyl-16-isopropyl-6-methyl-3-(2-methylpropyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]butanedioic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019075 (Canucin B)
RDKit 3D
215221 0 0 0 0 0 0 0 0999 V2000
-6.3365 -1.1881 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9459 -1.6256 1.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4679 -1.4197 1.5399 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3796 -2.9006 1.6240 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4329 -3.6791 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3090 -6.4484 2.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 -6.0480 4.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4820 1.4061 0.7937 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7572 1.8622 0.4404 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.9370 5.5264 -2.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6656 6.5148 -3.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0019075 (Canucin B)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 -6.337 -1.188 0.488 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.946 -1.626 1.879 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.663 -1.029 2.349 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.845 0.482 2.336 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.468 -1.420 1.540 0.00 0.00 C+0 HETATM 6 N UNK 0 -3.380 -2.901 1.624 0.00 0.00 N+0 HETATM 7 C UNK 0 -3.433 -3.679 0.463 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.680 -2.886 -0.573 0.00 0.00 O+0 HETATM 9 C UNK 0 -3.270 -5.073 0.060 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.043 -6.107 1.081 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.964 -6.096 2.025 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.676 -6.467 1.787 0.00 0.00 C+0 HETATM 13 C UNK 0 0.309 -6.448 2.779 0.00 0.00 C+0 HETATM 14 C UNK 0 0.001 -6.048 4.059 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.282 -5.668 4.334 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.220 -5.696 3.346 0.00 0.00 C+0 HETATM 17 N UNK 0 -2.539 -5.088 -1.157 0.00 0.00 N+0 HETATM 18 C UNK 0 -1.662 -5.794 -1.963 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.249 -6.900 -1.618 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.167 -5.234 -3.253 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.839 -5.671 -4.474 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.289 -5.364 -4.522 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.138 -6.318 -4.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.517 -6.153 -3.986 0.00 0.00 C+0 HETATM 25 C UNK 0 -6.074 -4.984 -4.517 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.223 -4.034 -5.039 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.855 -4.241 -5.030 0.00 0.00 C+0 HETATM 28 N UNK 0 0.249 -5.119 -3.460 0.00 0.00 N+0 HETATM 29 C UNK 0 1.082 -4.415 -2.559 0.00 0.00 C+0 HETATM 30 O UNK 0 0.192 -4.078 -1.567 0.00 0.00 O+0 HETATM 31 C UNK 0 2.305 -3.914 -2.210 0.00 0.00 C+0 HETATM 32 C UNK 0 3.352 -3.111 -2.897 0.00 0.00 C+0 HETATM 33 C UNK 0 4.553 -3.035 -2.000 0.00 0.00 C+0 HETATM 34 O UNK 0 5.110 -4.203 -1.985 0.00 0.00 O+0 HETATM 35 N UNK 0 5.165 -2.068 -1.233 0.00 0.00 N+0 HETATM 36 C UNK 0 4.665 -1.249 -0.141 0.00 0.00 C+0 HETATM 37 C UNK 0 5.665 -0.563 0.704 0.00 0.00 C+0 HETATM 38 O UNK 0 6.775 -1.221 0.705 0.00 0.00 O+0 HETATM 39 N UNK 0 5.631 0.603 1.459 0.00 0.00 N+0 HETATM 40 C UNK 0 4.914 1.144 2.571 0.00 0.00 C+0 HETATM 41 C UNK 0 5.975 1.076 3.716 0.00 0.00 C+0 HETATM 42 C UNK 0 6.336 -0.373 3.868 0.00 0.00 C+0 HETATM 43 C UNK 0 5.273 1.650 4.913 0.00 0.00 C+0 HETATM 44 C UNK 0 4.607 2.590 2.483 0.00 0.00 C+0 HETATM 45 O UNK 0 5.457 3.175 1.696 0.00 0.00 O+0 HETATM 46 N UNK 0 3.678 3.451 3.011 0.00 0.00 N+0 HETATM 47 C UNK 0 2.257 3.503 3.231 0.00 0.00 C+0 HETATM 48 C UNK 0 1.542 4.715 2.749 0.00 0.00 C+0 HETATM 49 O UNK 0 2.416 5.693 2.914 0.00 0.00 O+0 HETATM 50 N UNK 0 0.359 5.109 2.228 0.00 0.00 N+0 HETATM 51 C UNK 0 -0.859 4.570 1.616 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.956 5.116 2.601 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.730 4.641 3.961 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.984 5.371 4.891 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.777 4.903 6.189 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.323 3.676 6.582 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.053 2.956 5.674 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.243 3.436 4.402 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.220 5.244 0.336 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.423 6.314 0.321 0.00 0.00 O+0 HETATM 61 N UNK 0 -2.029 5.164 -0.762 0.00 0.00 N+0 HETATM 62 C UNK 0 -2.605 6.444 -1.390 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.075 6.372 -2.780 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.124 4.885 -3.058 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.636 4.308 -1.718 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.749 2.896 -1.685 0.00 0.00 C+0 HETATM 67 O UNK 0 -3.066 2.617 -0.452 0.00 0.00 O+0 HETATM 68 N UNK 0 -2.659 1.744 -2.453 0.00 0.00 N+0 HETATM 69 C UNK 0 -1.853 1.089 -3.411 0.00 0.00 C+0 HETATM 70 C UNK 0 -2.240 1.509 -4.837 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.559 0.884 -5.967 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.096 1.013 -6.132 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.878 -0.618 -6.098 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.374 1.028 -3.236 0.00 0.00 C+0 HETATM 75 O UNK 0 0.004 2.178 -3.608 0.00 0.00 O+0 HETATM 76 N UNK 0 0.521 0.038 -2.791 0.00 0.00 N+0 HETATM 77 C UNK 0 0.338 -1.309 -2.292 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.995 -1.388 -1.480 0.00 0.00 C+0 HETATM 79 C UNK 0 1.281 -1.807 -1.293 0.00 0.00 C+0 HETATM 80 O UNK 0 1.536 -0.988 -0.318 0.00 0.00 O+0 HETATM 81 N UNK 0 2.020 -2.966 -1.070 0.00 0.00 N+0 HETATM 82 C UNK 0 -2.209 -0.850 2.217 0.00 0.00 C+0 HETATM 83 O UNK 0 -2.088 -1.317 3.360 0.00 0.00 O+0 HETATM 84 N UNK 0 -1.311 0.012 1.702 0.00 0.00 N+0 HETATM 85 C UNK 0 -0.118 0.706 1.946 0.00 0.00 C+0 HETATM 86 C UNK 0 0.911 -0.080 2.737 0.00 0.00 C+0 HETATM 87 C UNK 0 0.622 -0.453 4.098 0.00 0.00 C+0 HETATM 88 C UNK 0 0.733 0.457 5.173 0.00 0.00 C+0 HETATM 89 N UNK 0 0.477 -0.156 6.311 0.00 0.00 N+0 HETATM 90 C UNK 0 0.204 -1.432 6.035 0.00 0.00 C+0 HETATM 91 N UNK 0 0.296 -1.588 4.700 0.00 0.00 N+0 HETATM 92 C UNK 0 0.482 1.406 0.794 0.00 0.00 C+0 HETATM 93 O UNK 0 -0.372 1.643 -0.100 0.00 0.00 O+0 HETATM 94 N UNK 0 1.757 1.862 0.440 0.00 0.00 N+0 HETATM 95 C UNK 0 2.194 2.536 -0.726 0.00 0.00 C+0 HETATM 96 C UNK 0 2.360 4.075 -0.453 0.00 0.00 C+0 HETATM 97 C UNK 0 2.817 4.889 -1.549 0.00 0.00 C+0 HETATM 98 C UNK 0 1.937 5.526 -2.399 0.00 0.00 C+0 HETATM 99 C UNK 0 2.342 6.320 -3.452 0.00 0.00 C+0 HETATM 100 C UNK 0 3.666 6.515 -3.701 0.00 0.00 C+0 HETATM 101 C UNK 0 4.576 5.902 -2.884 0.00 0.00 C+0 HETATM 102 C UNK 0 4.146 5.111 -1.834 0.00 0.00 C+0 HETATM 103 C UNK 0 3.413 2.257 -1.430 0.00 0.00 C+0 HETATM 104 O UNK 0 4.513 1.990 -0.941 0.00 0.00 O+0 HETATM 105 N UNK 0 3.429 2.276 -2.861 0.00 0.00 N+0 HETATM 106 C UNK 0 4.637 2.036 -3.671 0.00 0.00 C+0 HETATM 107 C UNK 0 4.630 0.602 -4.150 0.00 0.00 C+0 HETATM 108 C UNK 0 5.847 0.313 -4.897 0.00 0.00 C+0 HETATM 109 O UNK 0 6.783 1.123 -4.979 0.00 0.00 O+0 HETATM 110 O UNK 0 5.985 -0.910 -5.553 0.00 0.00 O+0 HETATM 111 C UNK 0 4.647 2.926 -4.828 0.00 0.00 C+0 HETATM 112 O UNK 0 3.575 3.623 -5.032 0.00 0.00 O+0 HETATM 113 O UNK 0 5.633 3.133 -5.725 0.00 0.00 O+0 HETATM 114 H UNK 0 -5.495 -0.717 -0.078 0.00 0.00 H+0 HETATM 115 H UNK 0 -6.562 -2.110 -0.126 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.270 -0.609 0.470 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.002 -2.725 1.976 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.751 -1.243 2.575 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.494 -1.271 3.446 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.639 0.794 3.035 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.875 0.925 2.662 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.053 0.865 1.326 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.575 -1.042 0.540 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.288 -3.279 2.554 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.295 -5.417 -0.326 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.984 -7.125 0.567 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.020 -6.225 1.647 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.304 -6.807 0.833 0.00 0.00 H+0 HETATM 129 H UNK 0 1.323 -6.735 2.594 0.00 0.00 H+0 HETATM 130 H UNK 0 0.734 -6.008 4.881 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.527 -5.344 5.362 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.239 -5.390 3.642 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.819 -4.149 -1.690 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.453 -4.131 -3.077 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.404 -5.173 -5.374 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.731 -6.769 -4.685 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.766 -7.246 -3.570 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.213 -6.859 -3.595 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.155 -4.824 -4.515 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.631 -3.110 -5.457 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.220 -3.491 -5.441 0.00 0.00 H+0 HETATM 142 H UNK 0 0.662 -5.538 -4.264 0.00 0.00 H+0 HETATM 143 H UNK 0 2.918 -4.787 -1.780 0.00 0.00 H+0 HETATM 144 H UNK 0 3.606 -3.575 -3.877 0.00 0.00 H+0 HETATM 145 H UNK 0 3.095 -2.060 -3.096 0.00 0.00 H+0 HETATM 146 H UNK 0 6.206 -1.845 -1.436 0.00 0.00 H+0 HETATM 147 H UNK 0 4.122 -1.855 0.641 0.00 0.00 H+0 HETATM 148 H UNK 0 4.034 -0.556 -0.704 0.00 0.00 H+0 HETATM 149 H UNK 0 6.357 1.336 1.123 0.00 0.00 H+0 HETATM 150 H UNK 0 4.135 0.522 2.982 0.00 0.00 H+0 HETATM 151 H UNK 0 6.841 1.689 3.384 0.00 0.00 H+0 HETATM 152 H UNK 0 6.442 -0.618 4.949 0.00 0.00 H+0 HETATM 153 H UNK 0 5.505 -1.052 3.517 0.00 0.00 H+0 HETATM 154 H UNK 0 7.295 -0.610 3.394 0.00 0.00 H+0 HETATM 155 H UNK 0 4.217 1.359 4.937 0.00 0.00 H+0 HETATM 156 H UNK 0 5.444 2.748 4.910 0.00 0.00 H+0 HETATM 157 H UNK 0 5.777 1.246 5.819 0.00 0.00 H+0 HETATM 158 H UNK 0 4.104 4.389 3.400 0.00 0.00 H+0 HETATM 159 H UNK 0 1.711 2.588 3.116 0.00 0.00 H+0 HETATM 160 H UNK 0 2.185 3.635 4.377 0.00 0.00 H+0 HETATM 161 H UNK 0 0.220 6.204 2.238 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.016 3.529 1.701 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.995 6.192 2.597 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.940 4.725 2.265 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.580 6.306 4.548 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.203 5.486 6.885 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.156 3.311 7.603 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.467 2.018 5.998 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.832 2.857 3.674 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.404 7.335 -0.860 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.695 6.275 -1.389 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.636 6.966 -3.519 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.054 6.802 -2.771 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.818 4.664 -3.873 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.093 4.583 -3.265 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.739 4.751 -1.785 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.520 1.017 -2.314 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.130 0.004 -3.469 0.00 0.00 H+0 HETATM 179 H UNK 0 -3.309 1.479 -4.993 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.973 2.615 -4.858 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.013 1.311 -6.915 0.00 0.00 H+0 HETATM 182 H UNK 0 0.106 0.587 -7.197 0.00 0.00 H+0 HETATM 183 H UNK 0 0.533 0.341 -5.522 0.00 0.00 H+0 HETATM 184 H UNK 0 0.304 2.035 -6.229 0.00 0.00 H+0 HETATM 185 H UNK 0 -1.076 -1.141 -6.673 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.059 -1.085 -5.139 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.800 -0.744 -6.743 0.00 0.00 H+0 HETATM 188 H UNK 0 1.518 0.284 -2.811 0.00 0.00 H+0 HETATM 189 H UNK 0 0.151 -2.040 -3.027 0.00 0.00 H+0 HETATM 190 H UNK 0 -1.369 -0.398 -1.463 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.819 -1.840 -0.473 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.663 -2.087 -1.992 0.00 0.00 H+0 HETATM 193 H UNK 0 2.416 -3.283 -0.157 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.664 0.334 0.707 0.00 0.00 H+0 HETATM 195 H UNK 0 -0.413 1.451 2.792 0.00 0.00 H+0 HETATM 196 H UNK 0 1.923 0.284 2.594 0.00 0.00 H+0 HETATM 197 H UNK 0 0.936 -1.092 2.167 0.00 0.00 H+0 HETATM 198 H UNK 0 0.989 1.510 5.046 0.00 0.00 H+0 HETATM 199 H UNK 0 0.477 0.265 7.261 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.051 -2.194 6.750 0.00 0.00 H+0 HETATM 201 H UNK 0 2.478 1.642 1.109 0.00 0.00 H+0 HETATM 202 H UNK 0 1.301 2.572 -1.386 0.00 0.00 H+0 HETATM 203 H UNK 0 3.085 4.080 0.340 0.00 0.00 H+0 HETATM 204 H UNK 0 1.422 4.476 -0.105 0.00 0.00 H+0 HETATM 205 H UNK 0 0.873 5.427 -2.259 0.00 0.00 H+0 HETATM 206 H UNK 0 1.593 6.786 -4.090 0.00 0.00 H+0 HETATM 207 H UNK 0 3.967 7.130 -4.526 0.00 0.00 H+0 HETATM 208 H UNK 0 5.632 6.048 -3.087 0.00 0.00 H+0 HETATM 209 H UNK 0 4.916 4.669 -1.227 0.00 0.00 H+0 HETATM 210 H UNK 0 2.589 2.467 -3.362 0.00 0.00 H+0 HETATM 211 H UNK 0 5.485 2.143 -3.003 0.00 0.00 H+0 HETATM 212 H UNK 0 3.717 0.347 -4.729 0.00 0.00 H+0 HETATM 213 H UNK 0 4.689 -0.013 -3.203 0.00 0.00 H+0 HETATM 214 H UNK 0 6.675 -1.585 -5.224 0.00 0.00 H+0 HETATM 215 H UNK 0 5.560 3.024 -6.739 0.00 0.00 H+0 CONECT 1 2 114 115 116 CONECT 2 1 3 117 118 CONECT 3 2 4 5 119 CONECT 4 3 120 121 122 CONECT 5 3 6 82 123 CONECT 6 5 7 124 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 17 125 CONECT 10 9 11 126 127 CONECT 11 10 12 16 CONECT 12 11 13 128 CONECT 13 12 14 129 CONECT 14 13 15 130 CONECT 15 14 16 131 CONECT 16 15 11 132 CONECT 17 9 18 133 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 28 134 CONECT 21 20 22 135 136 CONECT 22 21 23 27 CONECT 23 22 24 137 CONECT 24 23 25 138 CONECT 25 24 26 139 CONECT 26 25 27 140 CONECT 27 26 22 141 CONECT 28 20 29 142 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 81 143 CONECT 32 31 33 144 145 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 146 CONECT 36 35 37 147 148 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 149 CONECT 40 39 41 44 150 CONECT 41 40 42 43 151 CONECT 42 41 152 153 154 CONECT 43 41 155 156 157 CONECT 44 40 45 46 CONECT 45 44 CONECT 46 44 47 158 CONECT 47 46 48 159 160 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 161 CONECT 51 50 52 59 162 CONECT 52 51 53 163 164 CONECT 53 52 54 58 CONECT 54 53 55 165 CONECT 55 54 56 166 CONECT 56 55 57 167 CONECT 57 56 58 168 CONECT 58 57 53 169 CONECT 59 51 60 61 CONECT 60 59 CONECT 61 59 62 65 CONECT 62 61 63 170 171 CONECT 63 62 64 172 173 CONECT 64 63 65 174 175 CONECT 65 64 66 61 176 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 177 CONECT 69 68 70 74 178 CONECT 70 69 71 179 180 CONECT 71 70 72 73 181 CONECT 72 71 182 183 184 CONECT 73 71 185 186 187 CONECT 74 69 75 76 CONECT 75 74 CONECT 76 74 77 188 CONECT 77 76 78 79 189 CONECT 78 77 190 191 192 CONECT 79 77 80 81 CONECT 80 79 CONECT 81 79 31 193 CONECT 82 5 83 84 CONECT 83 82 CONECT 84 82 85 194 CONECT 85 84 86 92 195 CONECT 86 85 87 196 197 CONECT 87 86 88 91 CONECT 88 87 89 198 CONECT 89 88 90 199 CONECT 90 89 91 200 CONECT 91 90 87 CONECT 92 85 93 94 CONECT 93 92 CONECT 94 92 95 201 CONECT 95 94 96 103 202 CONECT 96 95 97 203 204 CONECT 97 96 98 102 CONECT 98 97 99 205 CONECT 99 98 100 206 CONECT 100 99 101 207 CONECT 101 100 102 208 CONECT 102 101 97 209 CONECT 103 95 104 105 CONECT 104 103 CONECT 105 103 106 210 CONECT 106 105 107 111 211 CONECT 107 106 108 212 213 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 214 CONECT 111 106 112 113 CONECT 112 111 CONECT 113 111 215 CONECT 114 1 CONECT 115 1 CONECT 116 1 CONECT 117 2 CONECT 118 2 CONECT 119 3 CONECT 120 4 CONECT 121 4 CONECT 122 4 CONECT 123 5 CONECT 124 6 CONECT 125 9 CONECT 126 10 CONECT 127 10 CONECT 128 12 CONECT 129 13 CONECT 130 14 CONECT 131 15 CONECT 132 16 CONECT 133 17 CONECT 134 20 CONECT 135 21 CONECT 136 21 CONECT 137 23 CONECT 138 24 CONECT 139 25 CONECT 140 26 CONECT 141 27 CONECT 142 28 CONECT 143 31 CONECT 144 32 CONECT 145 32 CONECT 146 35 CONECT 147 36 CONECT 148 36 CONECT 149 39 CONECT 150 40 CONECT 151 41 CONECT 152 42 CONECT 153 42 CONECT 154 42 CONECT 155 43 CONECT 156 43 CONECT 157 43 CONECT 158 46 CONECT 159 47 CONECT 160 47 CONECT 161 50 CONECT 162 51 CONECT 163 52 CONECT 164 52 CONECT 165 54 CONECT 166 55 CONECT 167 56 CONECT 168 57 CONECT 169 58 CONECT 170 62 CONECT 171 62 CONECT 172 63 CONECT 173 63 CONECT 174 64 CONECT 175 64 CONECT 176 65 CONECT 177 68 CONECT 178 69 CONECT 179 70 CONECT 180 70 CONECT 181 71 CONECT 182 72 CONECT 183 72 CONECT 184 72 CONECT 185 73 CONECT 186 73 CONECT 187 73 CONECT 188 76 CONECT 189 77 CONECT 190 78 CONECT 191 78 CONECT 192 78 CONECT 193 81 CONECT 194 84 CONECT 195 85 CONECT 196 86 CONECT 197 86 CONECT 198 88 CONECT 199 89 CONECT 200 90 CONECT 201 94 CONECT 202 95 CONECT 203 96 CONECT 204 96 CONECT 205 98 CONECT 206 99 CONECT 207 100 CONECT 208 101 CONECT 209 102 CONECT 210 105 CONECT 211 106 CONECT 212 107 CONECT 213 107 CONECT 214 110 CONECT 215 113 MASTER 0 0 0 0 0 0 0 0 215 0 442 0 END SMILES for NP0019075 (Canucin B)[H]OC(=O)C([H])([H])[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])C(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([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)C1([H])[H])C([H])(C([H])([H])[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])C2([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[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])C1=C([H])N([H])C([H])=N1)C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[H] INCHI for NP0019075 (Canucin B)InChI=1S/C79H102N16O18/c1-8-46(6)67(77(110)91-57(37-52-40-80-43-83-52)72(105)87-55(34-49-24-15-10-16-25-49)71(104)92-60(79(112)113)39-65(99)100)94-74(107)56(35-50-26-17-11-18-27-50)89-70(103)54(33-48-22-13-9-14-23-48)88-73(106)58-38-62(96)81-41-64(98)93-66(45(4)5)76(109)82-42-63(97)85-59(36-51-28-19-12-20-29-51)78(111)95-31-21-30-61(95)75(108)90-53(32-44(2)3)69(102)84-47(7)68(101)86-58/h9-20,22-29,40,43-47,53-61,66-67H,8,21,30-39,41-42H2,1-7H3,(H,80,83)(H,81,96)(H,82,109)(H,84,102)(H,85,97)(H,86,101)(H,87,105)(H,88,106)(H,89,103)(H,90,108)(H,91,110)(H,92,104)(H,93,98)(H,94,107)(H,99,100)(H,112,113)/t46-,47+,53-,54-,55-,56-,57-,58+,59-,60-,61-,66-,67-/m0/s1 3D Structure for NP0019075 (Canucin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C79H102N16O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1563.7790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1562.75580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(3S,6R,9R,16S,22S,27aS)-22-benzyl-6-methyl-3-(2-methylpropyl)-1,4,7,11,14,17,20,23-octaoxo-16-(propan-2-yl)-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]butanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-{[(3S,6R,9R,16S,22S,27aS)-22-benzyl-16-isopropyl-6-methyl-3-(2-methylpropyl)-1,4,7,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-9-yl]formamido}-3-phenylpropanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-(1H-imidazol-4-yl)propanamido]-3-phenylpropanamido]butanedioic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N1)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C79H102N16O18/c1-8-46(6)67(77(110)91-57(37-52-40-80-43-83-52)72(105)87-55(34-49-24-15-10-16-25-49)71(104)92-60(79(112)113)39-65(99)100)94-74(107)56(35-50-26-17-11-18-27-50)89-70(103)54(33-48-22-13-9-14-23-48)88-73(106)58-38-62(96)81-41-64(98)93-66(45(4)5)76(109)82-42-63(97)85-59(36-51-28-19-12-20-29-51)78(111)95-31-21-30-61(95)75(108)90-53(32-44(2)3)69(102)84-47(7)68(101)86-58/h9-20,22-29,40,43-47,53-61,66-67H,8,21,30-39,41-42H2,1-7H3,(H,80,83)(H,81,96)(H,82,109)(H,84,102)(H,85,97)(H,86,101)(H,87,105)(H,88,106)(H,89,103)(H,90,108)(H,91,110)(H,92,104)(H,93,98)(H,94,107)(H,99,100)(H,112,113)/t46-,47+,53-,54-,55-,56-,57-,58+,59-,60-,61-,66-,67-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HFUVEKUMCOZNEW-GWGLQJHZSA-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 | NPA027165 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 146683564 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
