Showing NP-Card for Theonellamide A (NP0017640)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 02:18:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:26:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0017640 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Theonellamide A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Theonellamide A is found in Candidatus Entotheonella sp. and Theonella swinhoei. Theonellamide A was first documented in 2016 (PMID: 27601372). Based on a literature review a small amount of articles have been published on Theonellamide A (PMID: 30055131) (PMID: 27159918) (PMID: 27003125). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0017640 (Theonellamide A)
Mrv1652307042107263D
221227 0 0 0 0 999 V2000
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21142 1 0 0 0 0
24143 1 0 0 0 0
25144 1 6 0 0 0
26145 1 0 0 0 0
26146 1 0 0 0 0
28147 1 0 0 0 0
31148 1 6 0 0 0
33149 1 6 0 0 0
34150 1 0 0 0 0
34151 1 0 0 0 0
35152 1 0 0 0 0
36153 1 6 0 0 0
37154 1 0 0 0 0
38155 1 6 0 0 0
39156 1 0 0 0 0
40157 1 1 0 0 0
41158 1 0 0 0 0
42159 1 0 0 0 0
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43161 1 0 0 0 0
44162 1 1 0 0 0
45163 1 0 0 0 0
48164 1 0 0 0 0
48165 1 0 0 0 0
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51168 1 0 0 0 0
51169 1 0 0 0 0
52170 1 1 0 0 0
55171 1 0 0 0 0
56172 1 0 0 0 0
59173 1 6 0 0 0
60174 1 0 0 0 0
61175 1 0 0 0 0
61176 1 0 0 0 0
62177 1 0 0 0 0
65178 1 6 0 0 0
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67181 1 0 0 0 0
67182 1 0 0 0 0
69183 1 0 0 0 0
70184 1 0 0 0 0
73185 1 0 0 0 0
74186 1 0 0 0 0
75187 1 0 0 0 0
78188 1 6 0 0 0
79189 1 6 0 0 0
80190 1 0 0 0 0
82191 1 0 0 0 0
82192 1 0 0 0 0
84193 1 0 0 0 0
87194 1 1 0 0 0
88195 1 0 0 0 0
88196 1 0 0 0 0
90197 1 0 0 0 0
90198 1 0 0 0 0
92199 1 0 0 0 0
97200 1 0 0 0 0
98201 1 6 0 0 0
99202 1 1 0 0 0
100203 1 0 0 0 0
100204 1 0 0 0 0
100205 1 0 0 0 0
101206 1 0 0 0 0
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106210 1 0 0 0 0
107211 1 0 0 0 0
110212 1 0 0 0 0
111213 1 6 0 0 0
112214 1 0 0 0 0
112215 1 0 0 0 0
114216 1 0 0 0 0
115217 1 0 0 0 0
116218 1 0 0 0 0
117219 1 0 0 0 0
118220 1 0 0 0 0
121221 1 0 0 0 0
M CHG 1 30 1
M END
3D MOL for NP0017640 (Theonellamide A)
RDKit 3D
221227 0 0 0 0 0 0 0 0999 V2000
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67181 1 0
67182 1 0
69183 1 0
70184 1 0
73185 1 0
74186 1 0
75187 1 0
78188 1 6
79189 1 6
80190 1 0
82191 1 0
82192 1 0
84193 1 0
87194 1 1
88195 1 0
88196 1 0
90197 1 0
90198 1 0
92199 1 0
97200 1 0
98201 1 6
99202 1 1
100203 1 0
100204 1 0
100205 1 0
101206 1 0
104207 1 0
105208 1 6
106209 1 0
106210 1 0
107211 1 0
110212 1 0
111213 1 6
112214 1 0
112215 1 0
114216 1 0
115217 1 0
116218 1 0
117219 1 0
118220 1 0
121221 1 0
M CHG 1 30 1
M END
3D SDF for NP0017640 (Theonellamide A)
Mrv1652307042107263D
221227 0 0 0 0 999 V2000
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56172 1 0 0 0 0
59173 1 6 0 0 0
60174 1 0 0 0 0
61175 1 0 0 0 0
61176 1 0 0 0 0
62177 1 0 0 0 0
65178 1 6 0 0 0
66179 1 6 0 0 0
67180 1 0 0 0 0
67181 1 0 0 0 0
67182 1 0 0 0 0
69183 1 0 0 0 0
70184 1 0 0 0 0
73185 1 0 0 0 0
74186 1 0 0 0 0
75187 1 0 0 0 0
78188 1 6 0 0 0
79189 1 6 0 0 0
80190 1 0 0 0 0
82191 1 0 0 0 0
82192 1 0 0 0 0
84193 1 0 0 0 0
87194 1 1 0 0 0
88195 1 0 0 0 0
88196 1 0 0 0 0
90197 1 0 0 0 0
90198 1 0 0 0 0
92199 1 0 0 0 0
97200 1 0 0 0 0
98201 1 6 0 0 0
99202 1 1 0 0 0
100203 1 0 0 0 0
100204 1 0 0 0 0
100205 1 0 0 0 0
101206 1 0 0 0 0
104207 1 0 0 0 0
105208 1 6 0 0 0
106209 1 0 0 0 0
106210 1 0 0 0 0
107211 1 0 0 0 0
110212 1 0 0 0 0
111213 1 6 0 0 0
112214 1 0 0 0 0
112215 1 0 0 0 0
114216 1 0 0 0 0
115217 1 0 0 0 0
116218 1 0 0 0 0
117219 1 0 0 0 0
118220 1 0 0 0 0
121221 1 0 0 0 0
M CHG 1 30 1
M END
> <DATABASE_ID>
NP0017640
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(O[H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=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])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C1=C([H])N(C([H])=[N+]1[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C2([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])C(\[H])=C(\C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])/C([H])([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C(=O)N([H])[H])[C@]([H])(C1=C([H])C([H])=C(Br)C([H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H99BrN16O28/c1-34(14-15-37-10-6-4-7-11-37)20-51(99)43-26-56(103)82-49(30-94)69(113)87-48-29-92-28-41(93(33-92)75-63(107)62(106)60(104)53(32-96)121-75)22-45(66(110)90-58(36(3)97)73(117)88-50(31-95)70(114)84-44(65(109)83-43)21-38-12-8-5-9-13-38)81-55(102)24-42(98)23-47(76(119)120)86-71(115)52(100)27-80-72(116)57(35(2)39-16-18-40(77)19-17-39)89-74(118)59(61(105)64(79)108)91-67(111)46(25-54(78)101)85-68(48)112/h4-20,28,33,35-36,42-53,57-63,75,94-100,104-107H,21-27,29-32H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,101,102,103,108,109,110,111,112,113,114,115,116,117,118,119,120)/p+1/b15-14+,34-20+/t35-,36-,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1
> <INCHI_KEY>
WVJFAKMMDQFEDM-UZGFQBTNSA-O
> <FORMULA>
C76H100BrN16O28
> <MOLECULAR_WEIGHT>
1765.623
> <EXACT_MASS>
1763.607086
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
221
> <JCHEM_AVERAGE_POLARIZABILITY>
174.41974567345483
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-7-carboxy-5,10-dihydroxy-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44lambda5,46-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),44-dien-44-ylium
> <ALOGPS_LOGP>
-0.85
> <JCHEM_LOGP>
-15.550239623471743
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.720290316117163
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2316380913993727
> <JCHEM_POLAR_SURFACE_AREA>
713.25
> <JCHEM_REFRACTIVITY>
416.8114000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.57e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-7-carboxy-5,10-dihydroxy-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44lambda5,46-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),44-dien-44-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0017640 (Theonellamide A)
RDKit 3D
221227 0 0 0 0 0 0 0 0999 V2000
7.0477 -4.3726 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5569 -4.2055 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.7655 -6.7237 2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0192 -3.2280 1.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9597 -2.3507 0.9155 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5008 -1.5966 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4190 -1.5022 2.0608 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1531 -0.7949 1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0055 -0.6113 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 0.4840 -0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.4877 5.2785 0.6519 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4996 5.7071 1.6874 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5375 4.5993 2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1799 4.0558 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 2.9039 0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1595 4.1363 2.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3068 4.9793 2.2673 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0272 6.1968 3.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7185 5.8094 4.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5381 4.3530 2.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4458 5.2058 3.1238 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8450 3.0259 2.9893 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4567 1.8650 2.2085 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3995 1.8281 1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8275 1.7103 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5969 2.8216 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.7456 0.3527 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4293 0.4694 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4499 0.6476 3.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4845 0.9036 4.3204 O 0 0 0 0 0 0 0 0 0 0 0 0
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118220 1 0
121221 1 0
M CHG 1 30 1
M END
PDB for NP0017640 (Theonellamide A)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 7.048 -4.373 -0.695 0.00 0.00 C+0 HETATM 2 C UNK 0 7.557 -4.205 0.686 0.00 0.00 C+0 HETATM 3 C UNK 0 8.614 -5.042 1.234 0.00 0.00 C+0 HETATM 4 C UNK 0 9.184 -6.003 0.564 0.00 0.00 C+0 HETATM 5 C UNK 0 10.245 -6.872 1.061 0.00 0.00 C+0 HETATM 6 C UNK 0 10.781 -7.883 0.282 0.00 0.00 C+0 HETATM 7 C UNK 0 11.781 -8.714 0.706 0.00 0.00 C+0 HETATM 8 C UNK 0 12.265 -8.518 1.977 0.00 0.00 C+0 HETATM 9 C UNK 0 11.790 -7.540 2.812 0.00 0.00 C+0 HETATM 10 C UNK 0 10.765 -6.724 2.316 0.00 0.00 C+0 HETATM 11 C UNK 0 7.019 -3.228 1.444 0.00 0.00 C+0 HETATM 12 C UNK 0 5.960 -2.351 0.916 0.00 0.00 C+0 HETATM 13 O UNK 0 6.501 -1.597 -0.093 0.00 0.00 O+0 HETATM 14 C UNK 0 5.419 -1.502 2.061 0.00 0.00 C+0 HETATM 15 C UNK 0 4.153 -0.795 1.682 0.00 0.00 C+0 HETATM 16 C UNK 0 4.005 -0.611 0.221 0.00 0.00 C+0 HETATM 17 O UNK 0 4.515 0.484 -0.221 0.00 0.00 O+0 HETATM 18 N UNK 0 3.403 -1.453 -0.705 0.00 0.00 N+0 HETATM 19 C UNK 0 2.083 -1.982 -0.769 0.00 0.00 C+0 HETATM 20 C UNK 0 2.104 -3.343 -0.049 0.00 0.00 C+0 HETATM 21 O UNK 0 3.029 -4.130 -0.751 0.00 0.00 O+0 HETATM 22 C UNK 0 0.993 -1.126 -0.314 0.00 0.00 C+0 HETATM 23 O UNK 0 1.190 -0.300 0.600 0.00 0.00 O+0 HETATM 24 N UNK 0 -0.334 -1.178 -0.870 0.00 0.00 N+0 HETATM 25 C UNK 0 -0.608 -1.555 -2.241 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.822 -0.841 -2.790 0.00 0.00 C+0 HETATM 27 N UNK 0 -1.544 0.592 -3.016 0.00 0.00 N+0 HETATM 28 C UNK 0 -1.582 1.616 -2.154 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.240 2.731 -2.886 0.00 0.00 C+0 HETATM 30 N UNK 0 -0.994 2.369 -4.200 0.00 0.00 N+1 HETATM 31 C UNK 0 -0.615 3.195 -5.317 0.00 0.00 C+0 HETATM 32 O UNK 0 0.486 3.998 -5.048 0.00 0.00 O+0 HETATM 33 C UNK 0 1.109 4.380 -6.207 0.00 0.00 C+0 HETATM 34 C UNK 0 1.773 5.754 -6.035 0.00 0.00 C+0 HETATM 35 O UNK 0 2.401 6.131 -7.216 0.00 0.00 O+0 HETATM 36 C UNK 0 0.284 4.298 -7.439 0.00 0.00 C+0 HETATM 37 O UNK 0 0.755 5.276 -8.336 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.178 4.559 -7.230 0.00 0.00 C+0 HETATM 39 O UNK 0 -1.381 5.934 -7.357 0.00 0.00 O+0 HETATM 40 C UNK 0 -1.689 4.040 -5.898 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.857 3.327 -6.176 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.185 1.055 -4.261 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.138 4.159 -2.477 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.409 4.499 -1.227 0.00 0.00 C+0 HETATM 45 N UNK 0 -0.899 5.818 -0.786 0.00 0.00 N+0 HETATM 46 C UNK 0 -2.141 6.013 -0.166 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.505 7.205 0.073 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.021 4.907 0.213 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.920 5.291 1.396 0.00 0.00 C+0 HETATM 50 O UNK 0 -3.120 5.536 2.503 0.00 0.00 O+0 HETATM 51 C UNK 0 -4.796 4.086 1.720 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.252 4.502 1.872 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.997 4.450 0.592 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.068 3.834 0.420 0.00 0.00 O+0 HETATM 55 O UNK 0 -6.439 5.151 -0.484 0.00 0.00 O+0 HETATM 56 N UNK 0 -6.911 3.741 2.914 0.00 0.00 N+0 HETATM 57 C UNK 0 -7.380 2.417 2.778 0.00 0.00 C+0 HETATM 58 O UNK 0 -8.458 2.087 3.343 0.00 0.00 O+0 HETATM 59 C UNK 0 -6.685 1.359 2.002 0.00 0.00 C+0 HETATM 60 O UNK 0 -5.511 1.042 2.691 0.00 0.00 O+0 HETATM 61 C UNK 0 -7.525 0.123 1.869 0.00 0.00 C+0 HETATM 62 N UNK 0 -7.032 -0.921 2.745 0.00 0.00 N+0 HETATM 63 C UNK 0 -7.490 -2.249 2.756 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.558 -2.883 3.839 0.00 0.00 O+0 HETATM 65 C UNK 0 -7.922 -3.000 1.527 0.00 0.00 C+0 HETATM 66 C UNK 0 -9.415 -2.746 1.426 0.00 0.00 C+0 HETATM 67 C UNK 0 -10.074 -3.395 0.263 0.00 0.00 C+0 HETATM 68 C UNK 0 -10.117 -3.005 2.709 0.00 0.00 C+0 HETATM 69 C UNK 0 -10.719 -4.226 2.910 0.00 0.00 C+0 HETATM 70 C UNK 0 -11.360 -4.453 4.121 0.00 0.00 C+0 HETATM 71 C UNK 0 -11.414 -3.510 5.120 0.00 0.00 C+0 HETATM 72 Br UNK 0 -12.314 -3.905 6.748 0.00 0.00 Br+0 HETATM 73 C UNK 0 -10.816 -2.286 4.928 0.00 0.00 C+0 HETATM 74 C UNK 0 -10.185 -2.077 3.723 0.00 0.00 C+0 HETATM 75 N UNK 0 -7.587 -4.386 1.748 0.00 0.00 N+0 HETATM 76 C UNK 0 -6.350 -5.009 1.500 0.00 0.00 C+0 HETATM 77 O UNK 0 -5.803 -5.672 2.453 0.00 0.00 O+0 HETATM 78 C UNK 0 -5.607 -4.965 0.194 0.00 0.00 C+0 HETATM 79 C UNK 0 -6.127 -6.092 -0.705 0.00 0.00 C+0 HETATM 80 O UNK 0 -5.965 -7.323 -0.092 0.00 0.00 O+0 HETATM 81 C UNK 0 -7.535 -5.904 -1.054 0.00 0.00 C+0 HETATM 82 N UNK 0 -8.488 -6.892 -0.729 0.00 0.00 N+0 HETATM 83 O UNK 0 -7.912 -4.864 -1.646 0.00 0.00 O+0 HETATM 84 N UNK 0 -4.199 -5.183 0.443 0.00 0.00 N+0 HETATM 85 C UNK 0 -3.133 -5.067 -0.443 0.00 0.00 C+0 HETATM 86 O UNK 0 -2.308 -6.053 -0.482 0.00 0.00 O+0 HETATM 87 C UNK 0 -2.828 -3.933 -1.355 0.00 0.00 C+0 HETATM 88 C UNK 0 -3.660 -4.032 -2.585 0.00 0.00 C+0 HETATM 89 C UNK 0 -3.469 -5.248 -3.392 0.00 0.00 C+0 HETATM 90 N UNK 0 -2.585 -6.311 -3.113 0.00 0.00 N+0 HETATM 91 O UNK 0 -4.176 -5.337 -4.441 0.00 0.00 O+0 HETATM 92 N UNK 0 -1.424 -3.946 -1.712 0.00 0.00 N+0 HETATM 93 C UNK 0 -0.696 -3.024 -2.442 0.00 0.00 C+0 HETATM 94 O UNK 0 -0.000 -3.490 -3.425 0.00 0.00 O+0 HETATM 95 C UNK 0 1.055 4.423 -1.319 0.00 0.00 C+0 HETATM 96 O UNK 0 1.465 3.509 -2.150 0.00 0.00 O+0 HETATM 97 N UNK 0 2.051 5.144 -0.686 0.00 0.00 N+0 HETATM 98 C UNK 0 2.488 5.279 0.652 0.00 0.00 C+0 HETATM 99 C UNK 0 1.500 5.707 1.687 0.00 0.00 C+0 HETATM 100 C UNK 0 0.538 4.599 2.021 0.00 0.00 C+0 HETATM 101 O UNK 0 0.910 6.939 1.462 0.00 0.00 O+0 HETATM 102 C UNK 0 3.180 4.056 1.213 0.00 0.00 C+0 HETATM 103 O UNK 0 2.890 2.904 0.775 0.00 0.00 O+0 HETATM 104 N UNK 0 4.160 4.136 2.229 0.00 0.00 N+0 HETATM 105 C UNK 0 5.307 4.979 2.267 0.00 0.00 C+0 HETATM 106 C UNK 0 5.027 6.197 3.166 0.00 0.00 C+0 HETATM 107 O UNK 0 4.718 5.809 4.455 0.00 0.00 O+0 HETATM 108 C UNK 0 6.538 4.353 2.798 0.00 0.00 C+0 HETATM 109 O UNK 0 7.446 5.206 3.124 0.00 0.00 O+0 HETATM 110 N UNK 0 6.845 3.026 2.989 0.00 0.00 N+0 HETATM 111 C UNK 0 6.457 1.865 2.208 0.00 0.00 C+0 HETATM 112 C UNK 0 7.399 1.828 1.040 0.00 0.00 C+0 HETATM 113 C UNK 0 8.828 1.710 1.473 0.00 0.00 C+0 HETATM 114 C UNK 0 9.597 2.822 1.728 0.00 0.00 C+0 HETATM 115 C UNK 0 10.909 2.681 2.119 0.00 0.00 C+0 HETATM 116 C UNK 0 11.520 1.457 2.276 0.00 0.00 C+0 HETATM 117 C UNK 0 10.746 0.353 2.019 0.00 0.00 C+0 HETATM 118 C UNK 0 9.429 0.469 1.626 0.00 0.00 C+0 HETATM 119 C UNK 0 6.450 0.648 3.046 0.00 0.00 C+0 HETATM 120 O UNK 0 6.484 0.904 4.320 0.00 0.00 O+0 HETATM 121 N UNK 0 6.414 -0.693 2.708 0.00 0.00 N+0 HETATM 122 H UNK 0 7.506 -3.597 -1.363 0.00 0.00 H+0 HETATM 123 H UNK 0 7.246 -5.364 -1.109 0.00 0.00 H+0 HETATM 124 H UNK 0 5.936 -4.259 -0.650 0.00 0.00 H+0 HETATM 125 H UNK 0 8.941 -4.856 2.235 0.00 0.00 H+0 HETATM 126 H UNK 0 8.865 -6.205 -0.470 0.00 0.00 H+0 HETATM 127 H UNK 0 10.386 -8.016 -0.708 0.00 0.00 H+0 HETATM 128 H UNK 0 12.184 -9.494 0.083 0.00 0.00 H+0 HETATM 129 H UNK 0 13.069 -9.187 2.315 0.00 0.00 H+0 HETATM 130 H UNK 0 12.183 -7.402 3.805 0.00 0.00 H+0 HETATM 131 H UNK 0 10.385 -5.942 2.979 0.00 0.00 H+0 HETATM 132 H UNK 0 7.423 -3.159 2.437 0.00 0.00 H+0 HETATM 133 H UNK 0 5.104 -2.995 0.621 0.00 0.00 H+0 HETATM 134 H UNK 0 7.475 -1.557 -0.126 0.00 0.00 H+0 HETATM 135 H UNK 0 5.099 -2.295 2.814 0.00 0.00 H+0 HETATM 136 H UNK 0 4.128 0.182 2.210 0.00 0.00 H+0 HETATM 137 H UNK 0 3.243 -1.318 2.048 0.00 0.00 H+0 HETATM 138 H UNK 0 4.047 -1.759 -1.517 0.00 0.00 H+0 HETATM 139 H UNK 0 1.906 -2.304 -1.853 0.00 0.00 H+0 HETATM 140 H UNK 0 1.118 -3.842 -0.220 0.00 0.00 H+0 HETATM 141 H UNK 0 2.390 -3.269 0.997 0.00 0.00 H+0 HETATM 142 H UNK 0 2.664 -4.354 -1.651 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.129 -0.935 -0.253 0.00 0.00 H+0 HETATM 144 H UNK 0 0.256 -1.142 -2.833 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.975 -1.373 -3.798 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.771 -1.084 -2.305 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.844 1.565 -1.034 0.00 0.00 H+0 HETATM 148 H UNK 0 -0.268 2.519 -6.149 0.00 0.00 H+0 HETATM 149 H UNK 0 1.988 3.680 -6.352 0.00 0.00 H+0 HETATM 150 H UNK 0 2.576 5.587 -5.280 0.00 0.00 H+0 HETATM 151 H UNK 0 1.044 6.496 -5.657 0.00 0.00 H+0 HETATM 152 H UNK 0 2.125 7.006 -7.554 0.00 0.00 H+0 HETATM 153 H UNK 0 0.406 3.324 -7.992 0.00 0.00 H+0 HETATM 154 H UNK 0 0.217 5.274 -9.171 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.714 4.091 -8.100 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.409 6.149 -8.301 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.890 4.939 -5.283 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.555 3.568 -5.542 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.064 0.455 -5.183 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.161 4.660 -2.409 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.683 4.822 -3.257 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.720 3.808 -0.408 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.219 6.600 -0.989 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.481 3.997 0.565 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.735 4.662 -0.609 0.00 0.00 H+0 HETATM 166 H UNK 0 -4.527 6.188 1.172 0.00 0.00 H+0 HETATM 167 H UNK 0 -3.668 5.857 3.255 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.757 3.390 0.856 0.00 0.00 H+0 HETATM 169 H UNK 0 -4.464 3.600 2.663 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.213 5.574 2.174 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.856 5.979 -0.866 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.067 4.187 3.865 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.424 1.686 0.975 0.00 0.00 H+0 HETATM 174 H UNK 0 -5.591 1.329 3.635 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.572 0.422 2.145 0.00 0.00 H+0 HETATM 176 H UNK 0 -7.549 -0.266 0.843 0.00 0.00 H+0 HETATM 177 H UNK 0 -6.266 -0.678 3.438 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.446 -2.578 0.619 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.483 -1.623 1.284 0.00 0.00 H+0 HETATM 180 H UNK 0 -11.168 -3.241 0.372 0.00 0.00 H+0 HETATM 181 H UNK 0 -9.911 -4.476 0.208 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.772 -2.848 -0.664 0.00 0.00 H+0 HETATM 183 H UNK 0 -10.723 -5.026 2.160 0.00 0.00 H+0 HETATM 184 H UNK 0 -11.840 -5.428 4.288 0.00 0.00 H+0 HETATM 185 H UNK 0 -10.836 -1.510 5.697 0.00 0.00 H+0 HETATM 186 H UNK 0 -9.716 -1.094 3.591 0.00 0.00 H+0 HETATM 187 H UNK 0 -8.366 -4.992 2.147 0.00 0.00 H+0 HETATM 188 H UNK 0 -5.836 -3.969 -0.224 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.555 -6.136 -1.649 0.00 0.00 H+0 HETATM 190 H UNK 0 -6.389 -7.322 0.818 0.00 0.00 H+0 HETATM 191 H UNK 0 -8.289 -7.676 -0.041 0.00 0.00 H+0 HETATM 192 H UNK 0 -9.464 -6.925 -1.139 0.00 0.00 H+0 HETATM 193 H UNK 0 -3.949 -5.476 1.446 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.000 -2.956 -0.843 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.462 -3.157 -3.260 0.00 0.00 H+0 HETATM 196 H UNK 0 -4.762 -3.991 -2.363 0.00 0.00 H+0 HETATM 197 H UNK 0 -2.919 -7.279 -2.846 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.551 -6.197 -3.161 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.879 -4.800 -1.354 0.00 0.00 H+0 HETATM 200 H UNK 0 2.656 5.745 -1.383 0.00 0.00 H+0 HETATM 201 H UNK 0 3.324 6.052 0.736 0.00 0.00 H+0 HETATM 202 H UNK 0 2.056 5.879 2.679 0.00 0.00 H+0 HETATM 203 H UNK 0 0.661 4.291 3.080 0.00 0.00 H+0 HETATM 204 H UNK 0 0.783 3.662 1.440 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.517 4.878 1.904 0.00 0.00 H+0 HETATM 206 H UNK 0 0.513 7.250 2.292 0.00 0.00 H+0 HETATM 207 H UNK 0 4.037 3.494 3.075 0.00 0.00 H+0 HETATM 208 H UNK 0 5.591 5.392 1.275 0.00 0.00 H+0 HETATM 209 H UNK 0 5.934 6.853 3.193 0.00 0.00 H+0 HETATM 210 H UNK 0 4.216 6.822 2.772 0.00 0.00 H+0 HETATM 211 H UNK 0 5.489 5.390 4.917 0.00 0.00 H+0 HETATM 212 H UNK 0 7.463 2.771 3.832 0.00 0.00 H+0 HETATM 213 H UNK 0 5.458 2.099 1.783 0.00 0.00 H+0 HETATM 214 H UNK 0 7.216 1.002 0.338 0.00 0.00 H+0 HETATM 215 H UNK 0 7.351 2.756 0.438 0.00 0.00 H+0 HETATM 216 H UNK 0 9.214 3.809 1.626 0.00 0.00 H+0 HETATM 217 H UNK 0 11.540 3.549 2.329 0.00 0.00 H+0 HETATM 218 H UNK 0 12.562 1.361 2.587 0.00 0.00 H+0 HETATM 219 H UNK 0 11.186 -0.631 2.131 0.00 0.00 H+0 HETATM 220 H UNK 0 8.866 -0.421 1.431 0.00 0.00 H+0 HETATM 221 H UNK 0 7.289 -1.260 2.989 0.00 0.00 H+0 CONECT 1 2 122 123 124 CONECT 2 1 3 11 CONECT 3 2 4 125 CONECT 4 3 5 126 CONECT 5 4 6 10 CONECT 6 5 7 127 CONECT 7 6 8 128 CONECT 8 7 9 129 CONECT 9 8 10 130 CONECT 10 9 5 131 CONECT 11 2 12 132 CONECT 12 11 13 14 133 CONECT 13 12 134 CONECT 14 12 15 121 135 CONECT 15 14 16 136 137 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 138 CONECT 19 18 20 22 139 CONECT 20 19 21 140 141 CONECT 21 20 142 CONECT 22 19 23 24 CONECT 23 22 CONECT 24 22 25 143 CONECT 25 24 26 93 144 CONECT 26 25 27 145 146 CONECT 27 26 28 42 CONECT 28 27 29 147 CONECT 29 28 30 43 CONECT 30 29 31 42 CONECT 31 30 32 40 148 CONECT 32 31 33 CONECT 33 32 34 36 149 CONECT 34 33 35 150 151 CONECT 35 34 152 CONECT 36 33 37 38 153 CONECT 37 36 154 CONECT 38 36 39 40 155 CONECT 39 38 156 CONECT 40 38 41 31 157 CONECT 41 40 158 CONECT 42 30 27 159 CONECT 43 29 44 160 161 CONECT 44 43 45 95 162 CONECT 45 44 46 163 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 164 165 CONECT 49 48 50 51 166 CONECT 50 49 167 CONECT 51 49 52 168 169 CONECT 52 51 53 56 170 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 171 CONECT 56 52 57 172 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 61 173 CONECT 60 59 174 CONECT 61 59 62 175 176 CONECT 62 61 63 177 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 75 178 CONECT 66 65 67 68 179 CONECT 67 66 180 181 182 CONECT 68 66 69 74 CONECT 69 68 70 183 CONECT 70 69 71 184 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 185 CONECT 74 73 68 186 CONECT 75 65 76 187 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 84 188 CONECT 79 78 80 81 189 CONECT 80 79 190 CONECT 81 79 82 83 CONECT 82 81 191 192 CONECT 83 81 CONECT 84 78 85 193 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 92 194 CONECT 88 87 89 195 196 CONECT 89 88 90 91 CONECT 90 89 197 198 CONECT 91 89 CONECT 92 87 93 199 CONECT 93 92 94 25 CONECT 94 93 CONECT 95 44 96 97 CONECT 96 95 CONECT 97 95 98 200 CONECT 98 97 99 102 201 CONECT 99 98 100 101 202 CONECT 100 99 203 204 205 CONECT 101 99 206 CONECT 102 98 103 104 CONECT 103 102 CONECT 104 102 105 207 CONECT 105 104 106 108 208 CONECT 106 105 107 209 210 CONECT 107 106 211 CONECT 108 105 109 110 CONECT 109 108 CONECT 110 108 111 212 CONECT 111 110 112 119 213 CONECT 112 111 113 214 215 CONECT 113 112 114 118 CONECT 114 113 115 216 CONECT 115 114 116 217 CONECT 116 115 117 218 CONECT 117 116 118 219 CONECT 118 117 113 220 CONECT 119 111 120 121 CONECT 120 119 CONECT 121 119 14 221 CONECT 122 1 CONECT 123 1 CONECT 124 1 CONECT 125 3 CONECT 126 4 CONECT 127 6 CONECT 128 7 CONECT 129 8 CONECT 130 9 CONECT 131 10 CONECT 132 11 CONECT 133 12 CONECT 134 13 CONECT 135 14 CONECT 136 15 CONECT 137 15 CONECT 138 18 CONECT 139 19 CONECT 140 20 CONECT 141 20 CONECT 142 21 CONECT 143 24 CONECT 144 25 CONECT 145 26 CONECT 146 26 CONECT 147 28 CONECT 148 31 CONECT 149 33 CONECT 150 34 CONECT 151 34 CONECT 152 35 CONECT 153 36 CONECT 154 37 CONECT 155 38 CONECT 156 39 CONECT 157 40 CONECT 158 41 CONECT 159 42 CONECT 160 43 CONECT 161 43 CONECT 162 44 CONECT 163 45 CONECT 164 48 CONECT 165 48 CONECT 166 49 CONECT 167 50 CONECT 168 51 CONECT 169 51 CONECT 170 52 CONECT 171 55 CONECT 172 56 CONECT 173 59 CONECT 174 60 CONECT 175 61 CONECT 176 61 CONECT 177 62 CONECT 178 65 CONECT 179 66 CONECT 180 67 CONECT 181 67 CONECT 182 67 CONECT 183 69 CONECT 184 70 CONECT 185 73 CONECT 186 74 CONECT 187 75 CONECT 188 78 CONECT 189 79 CONECT 190 80 CONECT 191 82 CONECT 192 82 CONECT 193 84 CONECT 194 87 CONECT 195 88 CONECT 196 88 CONECT 197 90 CONECT 198 90 CONECT 199 92 CONECT 200 97 CONECT 201 98 CONECT 202 99 CONECT 203 100 CONECT 204 100 CONECT 205 100 CONECT 206 101 CONECT 207 104 CONECT 208 105 CONECT 209 106 CONECT 210 106 CONECT 211 107 CONECT 212 110 CONECT 213 111 CONECT 214 112 CONECT 215 112 CONECT 216 114 CONECT 217 115 CONECT 218 116 CONECT 219 117 CONECT 220 118 CONECT 221 121 MASTER 0 0 0 0 0 0 0 0 221 0 454 0 END SMILES for NP0017640 (Theonellamide A)[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(O[H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]2([H])N([H])C(=O)[C@@]([H])(N([H])C(=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])([H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C1=C([H])N(C([H])=[N+]1[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C2([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])C(\[H])=C(\C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])/C([H])([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])[C@@]([H])(O[H])C(=O)N([H])[H])[C@]([H])(C1=C([H])C([H])=C(Br)C([H])=C1[H])C([H])([H])[H] INCHI for NP0017640 (Theonellamide A)InChI=1S/C76H99BrN16O28/c1-34(14-15-37-10-6-4-7-11-37)20-51(99)43-26-56(103)82-49(30-94)69(113)87-48-29-92-28-41(93(33-92)75-63(107)62(106)60(104)53(32-96)121-75)22-45(66(110)90-58(36(3)97)73(117)88-50(31-95)70(114)84-44(65(109)83-43)21-38-12-8-5-9-13-38)81-55(102)24-42(98)23-47(76(119)120)86-71(115)52(100)27-80-72(116)57(35(2)39-16-18-40(77)19-17-39)89-74(118)59(61(105)64(79)108)91-67(111)46(25-54(78)101)85-68(48)112/h4-20,28,33,35-36,42-53,57-63,75,94-100,104-107H,21-27,29-32H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,101,102,103,108,109,110,111,112,113,114,115,116,117,118,119,120)/p+1/b15-14+,34-20+/t35-,36-,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1 3D Structure for NP0017640 (Theonellamide A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H100BrN16O28 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1765.6230 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1763.60709 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-7-carboxy-5,10-dihydroxy-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44lambda5,46-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),44-dien-44-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,5R,7S,10S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-17-[(R)-carbamoyl(hydroxy)methyl]-20-(carbamoylmethyl)-7-carboxy-5,10-dihydroxy-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-44-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,8,12,15,18,21,24,27,31,34,37,40,44lambda5,46-tetradecaazatricyclo[21.18.6.1^{43,46}]octatetraconta-43(48),44-dien-44-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H](O)[C@@H]1NC(=O)[C@@H]2CC3=CN(C[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CO)NC1=O)[C@@H](O)\C=C(/C)\C=C\C1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)C1=CC=C(Br)C=C1)C(=O)NC[C@H](O)C(=O)N[C@@H](C[C@@H](O)CC(=O)N2)C(O)=O)C=[N+]3[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H99BrN16O28/c1-34(14-15-37-10-6-4-7-11-37)20-51(99)43-26-56(103)82-49(30-94)69(113)87-48-29-92-28-41(93(33-92)75-63(107)62(106)60(104)53(32-96)121-75)22-45(66(110)90-58(36(3)97)73(117)88-50(31-95)70(114)84-44(65(109)83-43)21-38-12-8-5-9-13-38)81-55(102)24-42(98)23-47(76(119)120)86-71(115)52(100)27-80-72(116)57(35(2)39-16-18-40(77)19-17-39)89-74(118)59(61(105)64(79)108)91-67(111)46(25-54(78)101)85-68(48)112/h4-20,28,33,35-36,42-53,57-63,75,94-100,104-107H,21-27,29-32H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,101,102,103,108,109,110,111,112,113,114,115,116,117,118,119,120)/p+1/b15-14+,34-20+/t35-,36-,42+,43-,44-,45-,46-,47-,48+,49-,50-,51-,52-,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WVJFAKMMDQFEDM-UZGFQBTNSA-O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA028458 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00040481 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 16199122 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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