Showing NP-Card for Acremopeptin (NP0016174)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 01:13:37 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:21:58 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0016174 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acremopeptin | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Acremopeptin is found in Acremonium. Acremopeptin was first documented in 2017 (PMID: 28196979). Based on a literature review very few articles have been published on Acremopeptin. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0016174 (Acremopeptin)
Mrv1652307042107133D
221224 0 0 0 0 999 V2000
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48153 1 0 0 0 0
48154 1 0 0 0 0
49155 1 0 0 0 0
49156 1 0 0 0 0
50157 1 0 0 0 0
50158 1 0 0 0 0
50159 1 0 0 0 0
53160 1 0 0 0 0
55161 1 0 0 0 0
55162 1 0 0 0 0
55163 1 0 0 0 0
56164 1 0 0 0 0
56165 1 0 0 0 0
56166 1 0 0 0 0
59167 1 0 0 0 0
61168 1 0 0 0 0
61169 1 0 0 0 0
61170 1 0 0 0 0
62171 1 0 0 0 0
62172 1 0 0 0 0
62173 1 0 0 0 0
65174 1 0 0 0 0
67175 1 0 0 0 0
67176 1 0 0 0 0
67177 1 0 0 0 0
68178 1 0 0 0 0
68179 1 0 0 0 0
68180 1 0 0 0 0
72181 1 0 0 0 0
72182 1 0 0 0 0
73183 1 0 0 0 0
73184 1 0 0 0 0
74185 1 0 0 0 0
74186 1 0 0 0 0
75187 1 6 0 0 0
78188 1 0 0 0 0
80189 1 0 0 0 0
80190 1 0 0 0 0
80191 1 0 0 0 0
81192 1 0 0 0 0
81193 1 0 0 0 0
82194 1 0 0 0 0
82195 1 0 0 0 0
82196 1 0 0 0 0
85197 1 0 0 0 0
86198 1 6 0 0 0
87199 1 0 0 0 0
87200 1 0 0 0 0
88201 1 1 0 0 0
89202 1 0 0 0 0
89203 1 0 0 0 0
89204 1 0 0 0 0
90205 1 0 0 0 0
90206 1 0 0 0 0
90207 1 0 0 0 0
91208 1 0 0 0 0
91209 1 0 0 0 0
93210 1 0 0 0 0
93211 1 0 0 0 0
94212 1 0 0 0 0
94213 1 0 0 0 0
95214 1 0 0 0 0
95215 1 0 0 0 0
98216 1 0 0 0 0
98217 1 0 0 0 0
99218 1 0 0 0 0
99219 1 0 0 0 0
100220 1 0 0 0 0
100221 1 0 0 0 0
M CHG 1 96 1
M END
3D MOL for NP0016174 (Acremopeptin)
RDKit 3D
221224 0 0 0 0 0 0 0 0999 V2000
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88201 1 1
89202 1 0
89203 1 0
89204 1 0
90205 1 0
90206 1 0
90207 1 0
91208 1 0
91209 1 0
93210 1 0
93211 1 0
94212 1 0
94213 1 0
95214 1 0
95215 1 0
98216 1 0
98217 1 0
99218 1 0
99219 1 0
100220 1 0
100221 1 0
M CHG 1 96 1
M END
3D SDF for NP0016174 (Acremopeptin)
Mrv1652307042107133D
221224 0 0 0 0 999 V2000
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80189 1 0 0 0 0
80190 1 0 0 0 0
80191 1 0 0 0 0
81192 1 0 0 0 0
81193 1 0 0 0 0
82194 1 0 0 0 0
82195 1 0 0 0 0
82196 1 0 0 0 0
85197 1 0 0 0 0
86198 1 6 0 0 0
87199 1 0 0 0 0
87200 1 0 0 0 0
88201 1 1 0 0 0
89202 1 0 0 0 0
89203 1 0 0 0 0
89204 1 0 0 0 0
90205 1 0 0 0 0
90206 1 0 0 0 0
90207 1 0 0 0 0
91208 1 0 0 0 0
91209 1 0 0 0 0
93210 1 0 0 0 0
93211 1 0 0 0 0
94212 1 0 0 0 0
94213 1 0 0 0 0
95214 1 0 0 0 0
95215 1 0 0 0 0
98216 1 0 0 0 0
98217 1 0 0 0 0
99218 1 0 0 0 0
99219 1 0 0 0 0
100220 1 0 0 0 0
100221 1 0 0 0 0
M CHG 1 96 1
M END
> <DATABASE_ID>
NP0016174
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@](N([H])C(=O)[C@](N([H])C(=O)[C@]1([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@@](C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@](C(=O)N([H])[C@@]([H])(C([H])([H])N1C2=[N+](C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])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])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C70H120N16O14/c1-22-67(18,82-60(99)69(20,24-3)76-51(90)46-30-26-38-85(46)44(7)87)57(96)71-34-33-48(88)72-41-49(89)74-62(8,9)53(92)77-65(14,15)56(95)81-70(21,25-4)59(98)80-64(12,13)54(93)78-63(10,11)55(94)79-66(16,17)61(100)86-39-27-31-47(86)52(91)75-68(19,23-2)58(97)73-45(40-43(5)6)42-84-37-29-36-83-35-28-32-50(83)84/h43,45-47H,22-42H2,1-21H3,(H11-,71,72,73,74,75,76,77,78,79,80,81,82,88,89,90,91,92,93,94,95,96,97,98,99)/p+1/t45-,46-,47-,67-,68+,69+,70+/m1/s1
> <INCHI_KEY>
NDXPPLCPMJEQJG-UHFFFAOYSA-O
> <FORMULA>
C70H121N16O14
> <MOLECULAR_WEIGHT>
1410.835
> <EXACT_MASS>
1409.92426906
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
221
> <JCHEM_AVERAGE_POLARIZABILITY>
156.5974656860103
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-{2-[(2S)-2-{[(2R)-1-[2-(2-{2-[(2S)-2-{2-[2-(2-{3-[(2R)-2-[(2S)-2-{[(2R)-1-acetylpyrrolidin-2-yl]formamido}-2-methylbutanamido]-2-methylbutanamido]propanamido}acetamido)-2-methylpropanamido]-2-methylpropanamido}-2-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanoyl]pyrrolidin-2-yl]formamido}-2-methylbutanamido]-4-methylpentyl}-1H,2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium
> <JCHEM_LOGP>
-4.250628128805081
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.771536853731588
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.411912260027757
> <JCHEM_POLAR_SURFACE_AREA>
396.0699999999999
> <JCHEM_REFRACTIVITY>
385.4721000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[(2S)-2-{[(2R)-1-[2-(2-{2-[(2S)-2-{2-[2-(2-{3-[(2R)-2-[(2S)-2-{[(2R)-1-acetylpyrrolidin-2-yl]formamido}-2-methylbutanamido]-2-methylbutanamido]propanamido}acetamido)-2-methylpropanamido]-2-methylpropanamido}-2-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanoyl]pyrrolidin-2-yl]formamido}-2-methylbutanamido]-4-methylpentyl}-2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0016174 (Acremopeptin)
RDKit 3D
221224 0 0 0 0 0 0 0 0999 V2000
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17.5277 -0.4213 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5142 -1.5765 0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9357 0.0401 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
19.9152 0.2996 -0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7866 2.4119 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4533 1.8513 1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3780 1.8611 -2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1431 1.8018 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6103 3.9190 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
16.3975 4.1172 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8311 4.2975 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4747 3.7949 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
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31 32 1 0
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92 93 1 0
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12 8 1 0
75 71 1 0
97 92 1 0
100 96 1 0
1101 1 0
1102 1 0
1103 1 0
2104 1 0
2105 1 0
4106 1 0
4107 1 0
4108 1 0
5109 1 0
8110 1 1
9111 1 0
9112 1 0
10113 1 0
10114 1 0
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14117 1 0
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20121 1 0
20122 1 0
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31136 1 0
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40144 1 0
42145 1 0
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43150 1 0
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50157 1 0
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50159 1 0
53160 1 0
55161 1 0
55162 1 0
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56164 1 0
56165 1 0
56166 1 0
59167 1 0
61168 1 0
61169 1 0
61170 1 0
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62172 1 0
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65174 1 0
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68178 1 0
68179 1 0
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72181 1 0
72182 1 0
73183 1 0
73184 1 0
74185 1 0
74186 1 0
75187 1 6
78188 1 0
80189 1 0
80190 1 0
80191 1 0
81192 1 0
81193 1 0
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82195 1 0
82196 1 0
85197 1 0
86198 1 6
87199 1 0
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88201 1 1
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90205 1 0
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90207 1 0
91208 1 0
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95214 1 0
95215 1 0
98216 1 0
98217 1 0
99218 1 0
99219 1 0
100220 1 0
100221 1 0
M CHG 1 96 1
M END
PDB for NP0016174 (Acremopeptin)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 -15.705 1.682 -2.303 0.00 0.00 C+0 HETATM 2 C UNK 0 -16.922 1.653 -1.382 0.00 0.00 C+0 HETATM 3 C UNK 0 -17.697 0.410 -1.457 0.00 0.00 C+0 HETATM 4 C UNK 0 -18.140 0.262 -2.990 0.00 0.00 C+0 HETATM 5 N UNK 0 -18.991 0.560 -0.764 0.00 0.00 N+0 HETATM 6 C UNK 0 -19.067 0.932 0.599 0.00 0.00 C+0 HETATM 7 O UNK 0 -18.019 1.148 1.234 0.00 0.00 O+0 HETATM 8 C UNK 0 -20.354 1.069 1.299 0.00 0.00 C+0 HETATM 9 C UNK 0 -20.609 2.558 1.528 0.00 0.00 C+0 HETATM 10 C UNK 0 -21.267 2.980 0.254 0.00 0.00 C+0 HETATM 11 C UNK 0 -22.071 1.788 -0.205 0.00 0.00 C+0 HETATM 12 N UNK 0 -21.502 0.654 0.522 0.00 0.00 N+0 HETATM 13 C UNK 0 -22.024 -0.664 0.482 0.00 0.00 C+0 HETATM 14 C UNK 0 -23.219 -1.038 -0.295 0.00 0.00 C+0 HETATM 15 O UNK 0 -21.457 -1.592 1.139 0.00 0.00 O+0 HETATM 16 C UNK 0 -17.081 -0.866 -1.157 0.00 0.00 C+0 HETATM 17 O UNK 0 -17.850 -1.901 -1.235 0.00 0.00 O+0 HETATM 18 N UNK 0 -15.732 -1.069 -0.791 0.00 0.00 N+0 HETATM 19 C UNK 0 -15.176 -2.353 -0.502 0.00 0.00 C+0 HETATM 20 C UNK 0 -15.359 -3.313 -1.640 0.00 0.00 C+0 HETATM 21 C UNK 0 -15.627 -2.918 0.833 0.00 0.00 C+0 HETATM 22 C UNK 0 -17.049 -3.167 1.082 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.650 -2.160 -0.327 0.00 0.00 C+0 HETATM 24 O UNK 0 -13.186 -1.043 -0.249 0.00 0.00 O+0 HETATM 25 N UNK 0 -12.918 -3.351 -0.258 0.00 0.00 N+0 HETATM 26 C UNK 0 -11.595 -3.684 -0.029 0.00 0.00 C+0 HETATM 27 C UNK 0 -10.415 -3.188 -0.726 0.00 0.00 C+0 HETATM 28 C UNK 0 -10.070 -1.736 -0.573 0.00 0.00 C+0 HETATM 29 O UNK 0 -10.360 -0.959 -1.482 0.00 0.00 O+0 HETATM 30 N UNK 0 -9.433 -1.351 0.612 0.00 0.00 N+0 HETATM 31 C UNK 0 -8.916 -0.125 1.075 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.631 0.299 0.416 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.066 -0.370 -0.460 0.00 0.00 O+0 HETATM 34 N UNK 0 -7.071 1.508 0.870 0.00 0.00 N+0 HETATM 35 C UNK 0 -5.759 2.007 0.421 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.477 3.358 1.017 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.689 2.051 -1.054 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.742 1.037 0.963 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.166 -0.090 1.367 0.00 0.00 O+0 HETATM 40 N UNK 0 -3.357 1.296 1.057 0.00 0.00 N+0 HETATM 41 C UNK 0 -2.465 0.271 1.602 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.395 -0.971 0.781 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.116 -0.179 2.965 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.168 0.824 2.027 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.058 2.074 2.211 0.00 0.00 O+0 HETATM 46 N UNK 0 -0.021 -0.002 2.251 0.00 0.00 N+0 HETATM 47 C UNK 0 1.247 0.448 2.712 0.00 0.00 C+0 HETATM 48 C UNK 0 1.073 0.975 4.143 0.00 0.00 C+0 HETATM 49 C UNK 0 2.220 -0.725 2.666 0.00 0.00 C+0 HETATM 50 C UNK 0 1.758 -1.877 3.538 0.00 0.00 C+0 HETATM 51 C UNK 0 1.868 1.533 1.916 0.00 0.00 C+0 HETATM 52 O UNK 0 1.793 1.572 0.653 0.00 0.00 O+0 HETATM 53 N UNK 0 2.590 2.602 2.545 0.00 0.00 N+0 HETATM 54 C UNK 0 3.220 3.641 1.782 0.00 0.00 C+0 HETATM 55 C UNK 0 2.325 4.366 0.843 0.00 0.00 C+0 HETATM 56 C UNK 0 3.753 4.723 2.753 0.00 0.00 C+0 HETATM 57 C UNK 0 4.406 3.136 1.077 0.00 0.00 C+0 HETATM 58 O UNK 0 4.982 2.079 1.501 0.00 0.00 O+0 HETATM 59 N UNK 0 4.968 3.772 -0.097 0.00 0.00 N+0 HETATM 60 C UNK 0 6.150 3.188 -0.722 0.00 0.00 C+0 HETATM 61 C UNK 0 7.366 3.195 0.164 0.00 0.00 C+0 HETATM 62 C UNK 0 6.438 3.943 -1.991 0.00 0.00 C+0 HETATM 63 C UNK 0 5.869 1.752 -1.087 0.00 0.00 C+0 HETATM 64 O UNK 0 4.700 1.377 -0.921 0.00 0.00 O+0 HETATM 65 N UNK 0 6.853 0.912 -1.565 0.00 0.00 N+0 HETATM 66 C UNK 0 6.642 -0.475 -1.892 0.00 0.00 C+0 HETATM 67 C UNK 0 5.554 -0.442 -3.004 0.00 0.00 C+0 HETATM 68 C UNK 0 6.012 -1.255 -0.779 0.00 0.00 C+0 HETATM 69 C UNK 0 7.859 -1.079 -2.459 0.00 0.00 C+0 HETATM 70 O UNK 0 8.614 -0.249 -3.091 0.00 0.00 O+0 HETATM 71 N UNK 0 8.274 -2.433 -2.389 0.00 0.00 N+0 HETATM 72 C UNK 0 7.656 -3.547 -1.753 0.00 0.00 C+0 HETATM 73 C UNK 0 8.622 -4.715 -1.892 0.00 0.00 C+0 HETATM 74 C UNK 0 9.820 -4.242 -2.627 0.00 0.00 C+0 HETATM 75 C UNK 0 9.506 -2.861 -3.086 0.00 0.00 C+0 HETATM 76 C UNK 0 10.635 -1.921 -2.752 0.00 0.00 C+0 HETATM 77 O UNK 0 11.404 -1.598 -3.691 0.00 0.00 O+0 HETATM 78 N UNK 0 10.838 -1.429 -1.461 0.00 0.00 N+0 HETATM 79 C UNK 0 11.932 -0.527 -1.103 0.00 0.00 C+0 HETATM 80 C UNK 0 11.829 0.714 -2.008 0.00 0.00 C+0 HETATM 81 C UNK 0 11.705 0.000 0.297 0.00 0.00 C+0 HETATM 82 C UNK 0 12.676 1.004 0.794 0.00 0.00 C+0 HETATM 83 C UNK 0 13.227 -1.152 -1.284 0.00 0.00 C+0 HETATM 84 O UNK 0 13.331 -1.914 -2.330 0.00 0.00 O+0 HETATM 85 N UNK 0 14.435 -1.111 -0.540 0.00 0.00 N+0 HETATM 86 C UNK 0 15.616 -1.855 -0.983 0.00 0.00 C+0 HETATM 87 C UNK 0 15.854 -3.143 -0.325 0.00 0.00 C+0 HETATM 88 C UNK 0 16.044 -3.248 1.133 0.00 0.00 C+0 HETATM 89 C UNK 0 16.256 -4.765 1.408 0.00 0.00 C+0 HETATM 90 C UNK 0 14.782 -2.882 1.912 0.00 0.00 C+0 HETATM 91 C UNK 0 16.744 -1.021 -1.453 0.00 0.00 C+0 HETATM 92 N UNK 0 17.340 -0.081 -0.562 0.00 0.00 N+0 HETATM 93 C UNK 0 18.134 -0.537 0.553 0.00 0.00 C+0 HETATM 94 C UNK 0 19.356 0.355 0.652 0.00 0.00 C+0 HETATM 95 C UNK 0 18.862 1.766 0.925 0.00 0.00 C+0 HETATM 96 N UNK 0 17.931 2.185 -0.104 0.00 0.00 N+1 HETATM 97 C UNK 0 17.177 1.323 -0.728 0.00 0.00 C+0 HETATM 98 C UNK 0 16.197 2.058 -1.589 0.00 0.00 C+0 HETATM 99 C UNK 0 16.365 3.520 -1.242 0.00 0.00 C+0 HETATM 100 C UNK 0 17.700 3.534 -0.589 0.00 0.00 C+0 HETATM 101 H UNK 0 -15.813 2.524 -3.041 0.00 0.00 H+0 HETATM 102 H UNK 0 -14.804 1.937 -1.704 0.00 0.00 H+0 HETATM 103 H UNK 0 -15.636 0.716 -2.832 0.00 0.00 H+0 HETATM 104 H UNK 0 -17.553 2.547 -1.715 0.00 0.00 H+0 HETATM 105 H UNK 0 -16.616 1.922 -0.354 0.00 0.00 H+0 HETATM 106 H UNK 0 -17.287 -0.236 -3.464 0.00 0.00 H+0 HETATM 107 H UNK 0 -19.016 -0.391 -2.926 0.00 0.00 H+0 HETATM 108 H UNK 0 -18.384 1.263 -3.348 0.00 0.00 H+0 HETATM 109 H UNK 0 -19.873 0.399 -1.275 0.00 0.00 H+0 HETATM 110 H UNK 0 -20.349 0.510 2.264 0.00 0.00 H+0 HETATM 111 H UNK 0 -19.601 3.027 1.636 0.00 0.00 H+0 HETATM 112 H UNK 0 -21.246 2.740 2.410 0.00 0.00 H+0 HETATM 113 H UNK 0 -20.483 3.253 -0.507 0.00 0.00 H+0 HETATM 114 H UNK 0 -21.957 3.849 0.392 0.00 0.00 H+0 HETATM 115 H UNK 0 -23.137 1.948 0.117 0.00 0.00 H+0 HETATM 116 H UNK 0 -21.951 1.705 -1.284 0.00 0.00 H+0 HETATM 117 H UNK 0 -23.825 -1.786 0.300 0.00 0.00 H+0 HETATM 118 H UNK 0 -23.811 -0.128 -0.474 0.00 0.00 H+0 HETATM 119 H UNK 0 -22.889 -1.488 -1.262 0.00 0.00 H+0 HETATM 120 H UNK 0 -15.127 -0.203 -0.717 0.00 0.00 H+0 HETATM 121 H UNK 0 -15.550 -4.362 -1.260 0.00 0.00 H+0 HETATM 122 H UNK 0 -14.427 -3.293 -2.292 0.00 0.00 H+0 HETATM 123 H UNK 0 -16.186 -3.066 -2.320 0.00 0.00 H+0 HETATM 124 H UNK 0 -15.054 -3.880 1.034 0.00 0.00 H+0 HETATM 125 H UNK 0 -15.236 -2.218 1.630 0.00 0.00 H+0 HETATM 126 H UNK 0 -17.573 -3.900 0.456 0.00 0.00 H+0 HETATM 127 H UNK 0 -17.625 -2.234 1.315 0.00 0.00 H+0 HETATM 128 H UNK 0 -17.089 -3.687 2.124 0.00 0.00 H+0 HETATM 129 H UNK 0 -13.573 -4.230 -0.424 0.00 0.00 H+0 HETATM 130 H UNK 0 -11.403 -3.609 1.134 0.00 0.00 H+0 HETATM 131 H UNK 0 -11.528 -4.840 -0.111 0.00 0.00 H+0 HETATM 132 H UNK 0 -10.529 -3.401 -1.836 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.503 -3.750 -0.433 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.307 -2.168 1.336 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.638 0.705 0.893 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.772 -0.129 2.192 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.582 2.107 1.568 0.00 0.00 H+0 HETATM 138 H UNK 0 -4.531 3.749 0.538 0.00 0.00 H+0 HETATM 139 H UNK 0 -5.373 3.267 2.112 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.337 4.026 0.772 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.882 1.356 -1.412 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.512 3.082 -1.439 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.669 1.691 -1.493 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.985 2.198 0.741 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.431 -1.077 0.215 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.201 -0.988 -0.000 0.00 0.00 H+0 HETATM 147 H UNK 0 -2.472 -1.872 1.434 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.756 -1.067 2.803 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.753 0.661 3.318 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.323 -0.408 3.693 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.149 -1.047 2.048 0.00 0.00 H+0 HETATM 152 H UNK 0 2.002 0.943 4.714 0.00 0.00 H+0 HETATM 153 H UNK 0 0.251 0.395 4.663 0.00 0.00 H+0 HETATM 154 H UNK 0 0.689 2.018 4.048 0.00 0.00 H+0 HETATM 155 H UNK 0 2.362 -1.063 1.608 0.00 0.00 H+0 HETATM 156 H UNK 0 3.225 -0.432 3.018 0.00 0.00 H+0 HETATM 157 H UNK 0 2.681 -2.472 3.784 0.00 0.00 H+0 HETATM 158 H UNK 0 1.292 -1.464 4.439 0.00 0.00 H+0 HETATM 159 H UNK 0 1.114 -2.588 2.972 0.00 0.00 H+0 HETATM 160 H UNK 0 2.641 2.591 3.591 0.00 0.00 H+0 HETATM 161 H UNK 0 2.639 5.450 0.806 0.00 0.00 H+0 HETATM 162 H UNK 0 1.240 4.292 1.093 0.00 0.00 H+0 HETATM 163 H UNK 0 2.502 3.957 -0.183 0.00 0.00 H+0 HETATM 164 H UNK 0 4.546 4.321 3.394 0.00 0.00 H+0 HETATM 165 H UNK 0 2.897 5.035 3.367 0.00 0.00 H+0 HETATM 166 H UNK 0 4.114 5.556 2.141 0.00 0.00 H+0 HETATM 167 H UNK 0 4.488 4.623 -0.438 0.00 0.00 H+0 HETATM 168 H UNK 0 7.522 4.264 0.469 0.00 0.00 H+0 HETATM 169 H UNK 0 7.211 2.548 1.024 0.00 0.00 H+0 HETATM 170 H UNK 0 8.234 2.854 -0.453 0.00 0.00 H+0 HETATM 171 H UNK 0 6.473 3.287 -2.886 0.00 0.00 H+0 HETATM 172 H UNK 0 7.376 4.528 -1.922 0.00 0.00 H+0 HETATM 173 H UNK 0 5.626 4.692 -2.213 0.00 0.00 H+0 HETATM 174 H UNK 0 7.835 1.298 -1.707 0.00 0.00 H+0 HETATM 175 H UNK 0 4.543 -0.375 -2.553 0.00 0.00 H+0 HETATM 176 H UNK 0 5.622 -1.427 -3.537 0.00 0.00 H+0 HETATM 177 H UNK 0 5.715 0.402 -3.676 0.00 0.00 H+0 HETATM 178 H UNK 0 5.594 -2.195 -1.236 0.00 0.00 H+0 HETATM 179 H UNK 0 5.101 -0.695 -0.386 0.00 0.00 H+0 HETATM 180 H UNK 0 6.624 -1.421 0.101 0.00 0.00 H+0 HETATM 181 H UNK 0 6.712 -3.907 -2.234 0.00 0.00 H+0 HETATM 182 H UNK 0 7.458 -3.445 -0.673 0.00 0.00 H+0 HETATM 183 H UNK 0 8.143 -5.604 -2.373 0.00 0.00 H+0 HETATM 184 H UNK 0 8.968 -5.039 -0.867 0.00 0.00 H+0 HETATM 185 H UNK 0 10.723 -4.249 -1.951 0.00 0.00 H+0 HETATM 186 H UNK 0 10.043 -4.960 -3.468 0.00 0.00 H+0 HETATM 187 H UNK 0 9.301 -2.836 -4.149 0.00 0.00 H+0 HETATM 188 H UNK 0 10.179 -1.705 -0.700 0.00 0.00 H+0 HETATM 189 H UNK 0 12.866 0.946 -2.419 0.00 0.00 H+0 HETATM 190 H UNK 0 11.189 0.534 -2.869 0.00 0.00 H+0 HETATM 191 H UNK 0 11.545 1.622 -1.430 0.00 0.00 H+0 HETATM 192 H UNK 0 11.633 -0.864 1.020 0.00 0.00 H+0 HETATM 193 H UNK 0 10.678 0.489 0.249 0.00 0.00 H+0 HETATM 194 H UNK 0 13.310 1.393 -0.011 0.00 0.00 H+0 HETATM 195 H UNK 0 13.192 0.715 1.738 0.00 0.00 H+0 HETATM 196 H UNK 0 12.071 1.923 1.109 0.00 0.00 H+0 HETATM 197 H UNK 0 14.468 -0.556 0.331 0.00 0.00 H+0 HETATM 198 H UNK 0 15.188 -2.243 -2.042 0.00 0.00 H+0 HETATM 199 H UNK 0 16.663 -3.672 -0.907 0.00 0.00 H+0 HETATM 200 H UNK 0 14.959 -3.830 -0.565 0.00 0.00 H+0 HETATM 201 H UNK 0 16.857 -2.736 1.608 0.00 0.00 H+0 HETATM 202 H UNK 0 15.318 -5.308 1.188 0.00 0.00 H+0 HETATM 203 H UNK 0 17.015 -5.155 0.696 0.00 0.00 H+0 HETATM 204 H UNK 0 16.499 -4.914 2.459 0.00 0.00 H+0 HETATM 205 H UNK 0 14.867 -1.896 2.419 0.00 0.00 H+0 HETATM 206 H UNK 0 14.570 -3.587 2.742 0.00 0.00 H+0 HETATM 207 H UNK 0 13.924 -2.824 1.217 0.00 0.00 H+0 HETATM 208 H UNK 0 16.455 -0.509 -2.439 0.00 0.00 H+0 HETATM 209 H UNK 0 17.525 -1.746 -1.845 0.00 0.00 H+0 HETATM 210 H UNK 0 17.528 -0.421 1.465 0.00 0.00 H+0 HETATM 211 H UNK 0 18.514 -1.577 0.390 0.00 0.00 H+0 HETATM 212 H UNK 0 19.936 0.040 1.521 0.00 0.00 H+0 HETATM 213 H UNK 0 19.915 0.300 -0.285 0.00 0.00 H+0 HETATM 214 H UNK 0 19.787 2.412 0.930 0.00 0.00 H+0 HETATM 215 H UNK 0 18.453 1.851 1.947 0.00 0.00 H+0 HETATM 216 H UNK 0 16.378 1.861 -2.669 0.00 0.00 H+0 HETATM 217 H UNK 0 15.143 1.802 -1.398 0.00 0.00 H+0 HETATM 218 H UNK 0 15.610 3.919 -0.565 0.00 0.00 H+0 HETATM 219 H UNK 0 16.398 4.117 -2.185 0.00 0.00 H+0 HETATM 220 H UNK 0 17.831 4.298 0.211 0.00 0.00 H+0 HETATM 221 H UNK 0 18.475 3.795 -1.373 0.00 0.00 H+0 CONECT 1 2 101 102 103 CONECT 2 1 3 104 105 CONECT 3 2 4 5 16 CONECT 4 3 106 107 108 CONECT 5 3 6 109 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 12 110 CONECT 9 8 10 111 112 CONECT 10 9 11 113 114 CONECT 11 10 12 115 116 CONECT 12 11 13 8 CONECT 13 12 14 15 CONECT 14 13 117 118 119 CONECT 15 13 CONECT 16 3 17 18 CONECT 17 16 CONECT 18 16 19 120 CONECT 19 18 20 21 23 CONECT 20 19 121 122 123 CONECT 21 19 22 124 125 CONECT 22 21 126 127 128 CONECT 23 19 24 25 CONECT 24 23 CONECT 25 23 26 129 CONECT 26 25 27 130 131 CONECT 27 26 28 132 133 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 134 CONECT 31 30 32 135 136 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 137 CONECT 35 34 36 37 38 CONECT 36 35 138 139 140 CONECT 37 35 141 142 143 CONECT 38 35 39 40 CONECT 39 38 CONECT 40 38 41 144 CONECT 41 40 42 43 44 CONECT 42 41 145 146 147 CONECT 43 41 148 149 150 CONECT 44 41 45 46 CONECT 45 44 CONECT 46 44 47 151 CONECT 47 46 48 49 51 CONECT 48 47 152 153 154 CONECT 49 47 50 155 156 CONECT 50 49 157 158 159 CONECT 51 47 52 53 CONECT 52 51 CONECT 53 51 54 160 CONECT 54 53 55 56 57 CONECT 55 54 161 162 163 CONECT 56 54 164 165 166 CONECT 57 54 58 59 CONECT 58 57 CONECT 59 57 60 167 CONECT 60 59 61 62 63 CONECT 61 60 168 169 170 CONECT 62 60 171 172 173 CONECT 63 60 64 65 CONECT 64 63 CONECT 65 63 66 174 CONECT 66 65 67 68 69 CONECT 67 66 175 176 177 CONECT 68 66 178 179 180 CONECT 69 66 70 71 CONECT 70 69 CONECT 71 69 72 75 CONECT 72 71 73 181 182 CONECT 73 72 74 183 184 CONECT 74 73 75 185 186 CONECT 75 74 76 71 187 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 188 CONECT 79 78 80 81 83 CONECT 80 79 189 190 191 CONECT 81 79 82 192 193 CONECT 82 81 194 195 196 CONECT 83 79 84 85 CONECT 84 83 CONECT 85 83 86 197 CONECT 86 85 87 91 198 CONECT 87 86 88 199 200 CONECT 88 87 89 90 201 CONECT 89 88 202 203 204 CONECT 90 88 205 206 207 CONECT 91 86 92 208 209 CONECT 92 91 93 97 CONECT 93 92 94 210 211 CONECT 94 93 95 212 213 CONECT 95 94 96 214 215 CONECT 96 95 97 100 CONECT 97 96 98 92 CONECT 98 97 99 216 217 CONECT 99 98 100 218 219 CONECT 100 99 96 220 221 CONECT 101 1 CONECT 102 1 CONECT 103 1 CONECT 104 2 CONECT 105 2 CONECT 106 4 CONECT 107 4 CONECT 108 4 CONECT 109 5 CONECT 110 8 CONECT 111 9 CONECT 112 9 CONECT 113 10 CONECT 114 10 CONECT 115 11 CONECT 116 11 CONECT 117 14 CONECT 118 14 CONECT 119 14 CONECT 120 18 CONECT 121 20 CONECT 122 20 CONECT 123 20 CONECT 124 21 CONECT 125 21 CONECT 126 22 CONECT 127 22 CONECT 128 22 CONECT 129 25 CONECT 130 26 CONECT 131 26 CONECT 132 27 CONECT 133 27 CONECT 134 30 CONECT 135 31 CONECT 136 31 CONECT 137 34 CONECT 138 36 CONECT 139 36 CONECT 140 36 CONECT 141 37 CONECT 142 37 CONECT 143 37 CONECT 144 40 CONECT 145 42 CONECT 146 42 CONECT 147 42 CONECT 148 43 CONECT 149 43 CONECT 150 43 CONECT 151 46 CONECT 152 48 CONECT 153 48 CONECT 154 48 CONECT 155 49 CONECT 156 49 CONECT 157 50 CONECT 158 50 CONECT 159 50 CONECT 160 53 CONECT 161 55 CONECT 162 55 CONECT 163 55 CONECT 164 56 CONECT 165 56 CONECT 166 56 CONECT 167 59 CONECT 168 61 CONECT 169 61 CONECT 170 61 CONECT 171 62 CONECT 172 62 CONECT 173 62 CONECT 174 65 CONECT 175 67 CONECT 176 67 CONECT 177 67 CONECT 178 68 CONECT 179 68 CONECT 180 68 CONECT 181 72 CONECT 182 72 CONECT 183 73 CONECT 184 73 CONECT 185 74 CONECT 186 74 CONECT 187 75 CONECT 188 78 CONECT 189 80 CONECT 190 80 CONECT 191 80 CONECT 192 81 CONECT 193 81 CONECT 194 82 CONECT 195 82 CONECT 196 82 CONECT 197 85 CONECT 198 86 CONECT 199 87 CONECT 200 87 CONECT 201 88 CONECT 202 89 CONECT 203 89 CONECT 204 89 CONECT 205 90 CONECT 206 90 CONECT 207 90 CONECT 208 91 CONECT 209 91 CONECT 210 93 CONECT 211 93 CONECT 212 94 CONECT 213 94 CONECT 214 95 CONECT 215 95 CONECT 216 98 CONECT 217 98 CONECT 218 99 CONECT 219 99 CONECT 220 100 CONECT 221 100 MASTER 0 0 0 0 0 0 0 0 221 0 448 0 END SMILES for NP0016174 (Acremopeptin)[H]N(C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@](N([H])C(=O)[C@](N([H])C(=O)[C@]1([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])[C@@](C(=O)N([H])C(C(=O)N([H])C(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@]1([H])C(=O)N([H])[C@@](C(=O)N([H])[C@@]([H])(C([H])([H])N1C2=[N+](C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])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])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0016174 (Acremopeptin)InChI=1S/C70H120N16O14/c1-22-67(18,82-60(99)69(20,24-3)76-51(90)46-30-26-38-85(46)44(7)87)57(96)71-34-33-48(88)72-41-49(89)74-62(8,9)53(92)77-65(14,15)56(95)81-70(21,25-4)59(98)80-64(12,13)54(93)78-63(10,11)55(94)79-66(16,17)61(100)86-39-27-31-47(86)52(91)75-68(19,23-2)58(97)73-45(40-43(5)6)42-84-37-29-36-83-35-28-32-50(83)84/h43,45-47H,22-42H2,1-21H3,(H11-,71,72,73,74,75,76,77,78,79,80,81,82,88,89,90,91,92,93,94,95,96,97,98,99)/p+1/t45-,46-,47-,67-,68+,69+,70+/m1/s1 3D Structure for NP0016174 (Acremopeptin) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C70H121N16O14 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1410.8350 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1409.92427 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1-{2-[(2S)-2-{[(2R)-1-[2-(2-{2-[(2S)-2-{2-[2-(2-{3-[(2R)-2-[(2S)-2-{[(2R)-1-acetylpyrrolidin-2-yl]formamido}-2-methylbutanamido]-2-methylbutanamido]propanamido}acetamido)-2-methylpropanamido]-2-methylpropanamido}-2-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanoyl]pyrrolidin-2-yl]formamido}-2-methylbutanamido]-4-methylpentyl}-1H,2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1-{2-[(2S)-2-{[(2R)-1-[2-(2-{2-[(2S)-2-{2-[2-(2-{3-[(2R)-2-[(2S)-2-{[(2R)-1-acetylpyrrolidin-2-yl]formamido}-2-methylbutanamido]-2-methylbutanamido]propanamido}acetamido)-2-methylpropanamido]-2-methylpropanamido}-2-methylbutanamido]-2-methylpropanamido}-2-methylpropanamido)-2-methylpropanoyl]pyrrolidin-2-yl]formamido}-2-methylbutanamido]-4-methylpentyl}-2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)(NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(CC)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)C(C)(CC)NC(=O)C(C)(CC)NC(=O)C1CCCN1C(C)=O)C(=O)NC(CC(C)C)CN1CCC[N+]2=C1CCC2 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H120N16O14/c1-22-67(18,82-60(99)69(20,24-3)76-51(90)46-30-26-38-85(46)44(7)87)57(96)71-34-33-48(88)72-41-49(89)74-62(8,9)53(92)77-65(14,15)56(95)81-70(21,25-4)59(98)80-64(12,13)54(93)78-63(10,11)55(94)79-66(16,17)61(100)86-39-27-31-47(86)52(91)75-68(19,23-2)58(97)73-45(40-43(5)6)42-84-37-29-36-83-35-28-32-50(83)84/h43,45-47H,22-42H2,1-21H3,(H11-,71,72,73,74,75,76,77,78,79,80,81,82,88,89,90,91,92,93,94,95,96,97,98,99)/p+1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NDXPPLCPMJEQJG-UHFFFAOYSA-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 | NPA021650 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443802 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139589436 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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