Showing NP-Card for Hypelcin B-III (NP0022677)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 07:52:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:39:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0022677 | ||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Hypelcin B-III | ||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
Description | Hypelcin B-III is found in Trichoderma peltatum. It was first documented in 1994 (PMID: 8069957). Based on a literature review very few articles have been published on 4-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[hydroxy(1-{2-[(1-hydroxyethylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-4-(C-hydroxycarbonimidoyl)butylidene}amino)-2-methylpropylidene]amino}-4-methylpentylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}-2-methylpropylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)-2-methylbutylidene]amino}-4-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)butanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0022677 (Hypelcin B-III)Mrv1652307042108103D 291292 0 0 0 0 999 V2000 -5.3838 -7.1009 5.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1377 -6.9444 4.0904 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0591 -5.7540 3.4842 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4148 -6.0702 3.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2433 -4.6171 3.7522 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 -4.0147 4.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 -4.3716 5.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -2.7647 4.4898 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7428 -2.5052 2.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 -1.5375 5.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 -2.9812 5.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 -3.9837 4.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 -4.5613 3.4482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 -4.1834 4.9991 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7442 -3.8197 4.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 -3.3186 2.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4633 -3.2688 2.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 -2.6429 2.0744 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0399 -1.2250 2.0246 C 0 0 1 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100102 1 0 0 0 0 100103 1 0 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 104106 2 0 0 0 0 14107 1 0 0 0 0 107108 1 0 0 0 0 107109 1 0 0 0 0 3110 1 6 0 0 0 110111 2 0 0 0 0 110112 1 0 0 0 0 112113 1 0 0 0 0 113114 1 0 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 116118 1 0 0 0 0 113119 1 0 0 0 0 119120 2 0 0 0 0 119121 1 0 0 0 0 121122 1 0 0 0 0 122123 1 0 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 1 0 0 0 0 125127 2 0 0 0 0 122128 1 0 0 0 0 128129 2 0 0 0 0 128130 1 0 0 0 0 130131 1 0 0 0 0 131132 1 0 0 0 0 132133 1 0 0 0 0 131134 1 0 0 0 0 134135 1 0 0 0 0 135136 1 0 0 0 0 135137 1 0 0 0 0 22 18 1 0 0 0 0 97 93 1 0 0 0 0 1138 1 0 0 0 0 1139 1 0 0 0 0 1140 1 0 0 0 0 2141 1 0 0 0 0 2142 1 0 0 0 0 4143 1 0 0 0 0 4144 1 0 0 0 0 4145 1 0 0 0 0 5146 1 0 0 0 0 9147 1 0 0 0 0 9148 1 0 0 0 0 9149 1 0 0 0 0 10150 1 0 0 0 0 10151 1 0 0 0 0 10152 1 0 0 0 0 11153 1 0 0 0 0 14154 1 1 0 0 0 15155 1 0 0 0 0 18156 1 6 0 0 0 19157 1 0 0 0 0 19158 1 0 0 0 0 20159 1 0 0 0 0 20160 1 0 0 0 0 21161 1 0 0 0 0 21162 1 0 0 0 0 26163 1 0 0 0 0 26164 1 0 0 0 0 26165 1 0 0 0 0 27166 1 0 0 0 0 27167 1 0 0 0 0 27168 1 0 0 0 0 28169 1 0 0 0 0 32170 1 0 0 0 0 32171 1 0 0 0 0 32172 1 0 0 0 0 33173 1 0 0 0 0 33174 1 0 0 0 0 33175 1 0 0 0 0 34176 1 0 0 0 0 37177 1 0 0 0 0 37178 1 0 0 0 0 38179 1 0 0 0 0 42180 1 0 0 0 0 42181 1 0 0 0 0 42182 1 0 0 0 0 43183 1 0 0 0 0 43184 1 0 0 0 0 43185 1 0 0 0 0 44186 1 0 0 0 0 47187 1 6 0 0 0 48188 1 0 0 0 0 48189 1 0 0 0 0 49190 1 1 0 0 0 50191 1 0 0 0 0 50192 1 0 0 0 0 50193 1 0 0 0 0 51194 1 0 0 0 0 51195 1 0 0 0 0 51196 1 0 0 0 0 52197 1 0 0 0 0 56198 1 0 0 0 0 56199 1 0 0 0 0 56200 1 0 0 0 0 57201 1 0 0 0 0 57202 1 0 0 0 0 57203 1 0 0 0 0 58204 1 0 0 0 0 61205 1 6 0 0 0 62206 1 0 0 0 0 62207 1 0 0 0 0 63208 1 0 0 0 0 63209 1 0 0 0 0 65210 1 0 0 0 0 65211 1 0 0 0 0 67212 1 0 0 0 0 71213 1 0 0 0 0 71214 1 0 0 0 0 71215 1 0 0 0 0 72216 1 0 0 0 0 72217 1 0 0 0 0 72218 1 0 0 0 0 73219 1 0 0 0 0 77220 1 0 0 0 0 77221 1 0 0 0 0 77222 1 0 0 0 0 78223 1 0 0 0 0 78224 1 0 0 0 0 78225 1 0 0 0 0 79226 1 0 0 0 0 82227 1 1 0 0 0 83228 1 0 0 0 0 83229 1 0 0 0 0 83230 1 0 0 0 0 84231 1 0 0 0 0 88232 1 0 0 0 0 88233 1 0 0 0 0 88234 1 0 0 0 0 89235 1 0 0 0 0 89236 1 0 0 0 0 89237 1 0 0 0 0 90238 1 0 0 0 0 93239 1 6 0 0 0 94240 1 0 0 0 0 94241 1 0 0 0 0 95242 1 0 0 0 0 95243 1 0 0 0 0 96244 1 0 0 0 0 96245 1 0 0 0 0 101246 1 0 0 0 0 101247 1 0 0 0 0 101248 1 0 0 0 0 102249 1 0 0 0 0 102250 1 0 0 0 0 102251 1 0 0 0 0 103252 1 0 0 0 0 105253 1 0 0 0 0 105254 1 0 0 0 0 105255 1 0 0 0 0 107256 1 1 0 0 0 108257 1 0 0 0 0 108258 1 0 0 0 0 108259 1 0 0 0 0 109260 1 0 0 0 0 109261 1 0 0 0 0 109262 1 0 0 0 0 112263 1 0 0 0 0 113264 1 6 0 0 0 114265 1 0 0 0 0 114266 1 0 0 0 0 115267 1 0 0 0 0 115268 1 0 0 0 0 118269 1 0 0 0 0 121270 1 0 0 0 0 122271 1 6 0 0 0 123272 1 0 0 0 0 123273 1 0 0 0 0 124274 1 0 0 0 0 124275 1 0 0 0 0 126276 1 0 0 0 0 126277 1 0 0 0 0 130278 1 0 0 0 0 131279 1 6 0 0 0 132280 1 0 0 0 0 132281 1 0 0 0 0 133282 1 0 0 0 0 134283 1 0 0 0 0 134284 1 0 0 0 0 135285 1 1 0 0 0 136286 1 0 0 0 0 136287 1 0 0 0 0 136288 1 0 0 0 0 137289 1 0 0 0 0 137290 1 0 0 0 0 137291 1 0 0 0 0 M END > <DATABASE_ID> NP0022677 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([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])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[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])C1([H])[H])C([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(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C90H154N22O25/c1-29-90(28,78(135)98-53(36-39-61(118)119)65(122)96-52(34-37-58(91)115)64(121)95-51(45-113)42-46(2)3)110-77(134)87(22,23)107-70(127)62(48(6)7)100-68(125)56-32-30-40-111(56)80(137)89(26,27)109-75(132)85(18,19)102-60(117)44-93-71(128)81(10,11)105-67(124)55(43-47(4)5)99-73(130)83(14,15)104-66(123)54(35-38-59(92)116)97-74(131)84(16,17)108-76(133)86(20,21)103-63(120)49(8)94-72(129)82(12,13)106-69(126)57-33-31-41-112(57)79(136)88(24,25)101-50(9)114/h46-49,51-57,62,113H,29-45H2,1-28H3,(H2,91,115)(H2,92,116)(H,93,128)(H,94,129)(H,95,121)(H,96,122)(H,97,131)(H,98,135)(H,99,130)(H,100,125)(H,101,114)(H,102,117)(H,103,120)(H,104,123)(H,105,124)(H,106,126)(H,107,127)(H,108,133)(H,109,132)(H,110,134)(H,118,119)/t49-,51-,52+,53+,54-,55-,56+,57-,62+,90+/m0/s1 > <INCHI_KEY> ZUTQWZSSLZQFCA-UHFFFAOYSA-N > <FORMULA> C90H154N22O25 > <MOLECULAR_WEIGHT> 1944.351 > <EXACT_MASS> 1943.145548547 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_ATOM_COUNT> 291 > <JCHEM_AVERAGE_POLARIZABILITY> 202.53800828908413 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4R)-4-{[(1R)-3-carbamoyl-1-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]propyl]carbamoyl}-4-[(2R)-2-{2-[(2R)-2-{[(2R)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-(2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]butanoic acid > <JCHEM_LOGP> -5.724873839333334 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.41070428909009 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.146867405882299 > <JCHEM_POLAR_SURFACE_AREA> 708.13 > <JCHEM_REFRACTIVITY> 493.6240000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 53 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (4R)-4-{[(1R)-3-carbamoyl-1-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]propyl]carbamoyl}-4-[(2R)-2-{2-[(2R)-2-{[(2R)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-(2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]butanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0022677 (Hypelcin B-III)RDKit 3D 291292 0 0 0 0 0 0 0 0999 V2000 -5.3838 -7.1009 5.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1377 -6.9444 4.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0591 -5.7540 3.4842 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4148 -6.0702 3.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2433 -4.6171 3.7522 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 -4.0147 4.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 -4.3716 5.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -2.7647 4.4898 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7428 -2.5052 2.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 -1.5375 5.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4775 -2.9812 5.0684 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 -3.9837 4.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 -4.5613 3.4482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 -4.1834 4.9991 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7442 -3.8197 4.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 -3.3186 2.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4633 -3.2688 2.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 -2.6429 2.0744 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0399 -1.2250 2.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9573 -0.9618 3.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -1.6976 4.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 -2.3245 2.9873 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 -2.5006 3.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 -2.8410 4.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 -2.3372 2.1629 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4913 -1.8838 2.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6747 -3.8280 1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 -1.7064 0.9219 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1531 -0.6814 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8323 -0.0469 1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3091 -0.4040 -0.9495 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0345 -1.7534 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9766 -0.4292 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 0.7064 -1.6719 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3670 2.1011 -1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9370 2.5468 -0.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8605 2.9459 -2.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4078 4.2070 -2.2611 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 4.7472 -3.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2049 3.9169 -4.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 5.9552 -3.1910 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6658 7.2224 -3.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 5.9618 -4.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7734 6.4643 -2.3323 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 6.8845 -0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7451 6.7532 -0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 7.6667 -0.5763 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2447 9.0671 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 10.1973 -0.2277 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3264 10.6747 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1642 9.7893 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8941 7.3564 0.5963 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 7.1248 1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 6.9796 2.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 6.9816 2.9678 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8124 7.8039 4.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 7.8656 2.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 5.7353 3.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 5.3848 4.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 6.1215 5.4539 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 3.8786 5.1219 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7827 3.8589 6.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1387 4.2090 7.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 3.1543 6.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6516 2.2635 7.6118 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 3.0786 5.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 3.4967 4.9600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 4.1526 5.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 5.1685 6.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 3.4829 4.9358 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5485 2.1941 5.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 4.4787 5.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 3.5956 3.4846 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 2.4538 2.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3014 1.3833 3.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 2.7382 1.2286 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5287 3.5998 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 3.9179 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 2.1909 0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 1.5138 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 1.2160 -0.5977 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 1.3633 -2.2138 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3195 2.0955 -3.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 0.1867 -2.8968 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 0.2441 -4.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 1.2725 -5.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9799 -1.0709 -5.0382 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2435 -2.2541 -4.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 -0.8745 -5.9790 C 0 0 0 0 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04-JUL-21 0 HETATM 1 C UNK 0 -5.384 -7.101 5.514 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.138 -6.944 4.090 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.059 -5.754 3.484 0.00 0.00 C+0 HETATM 4 C UNK 0 -7.415 -6.070 3.647 0.00 0.00 C+0 HETATM 5 N UNK 0 -5.243 -4.617 3.752 0.00 0.00 N+0 HETATM 6 C UNK 0 -4.611 -4.015 4.802 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.528 -4.372 5.956 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.818 -2.765 4.490 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.743 -2.505 2.993 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.373 -1.538 5.131 0.00 0.00 C+0 HETATM 11 N UNK 0 -2.478 -2.981 5.068 0.00 0.00 N+0 HETATM 12 C UNK 0 -1.630 -3.984 4.445 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.000 -4.561 3.448 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.258 -4.183 4.999 0.00 0.00 C+0 HETATM 15 N UNK 0 0.744 -3.820 4.068 0.00 0.00 N+0 HETATM 16 C UNK 0 0.564 -3.319 2.802 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.463 -3.269 2.134 0.00 0.00 O+0 HETATM 18 C UNK 0 1.763 -2.643 2.074 0.00 0.00 C+0 HETATM 19 C UNK 0 1.040 -1.225 2.025 0.00 0.00 C+0 HETATM 20 C 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-2.391 0.00 0.00 H+0 HETATM 232 H UNK 0 2.929 -2.336 -3.219 0.00 0.00 H+0 HETATM 233 H UNK 0 2.818 -3.144 -4.837 0.00 0.00 H+0 HETATM 234 H UNK 0 4.373 -2.521 -4.251 0.00 0.00 H+0 HETATM 235 H UNK 0 5.095 -1.286 -5.494 0.00 0.00 H+0 HETATM 236 H UNK 0 4.387 0.182 -6.179 0.00 0.00 H+0 HETATM 237 H UNK 0 4.038 -1.505 -6.893 0.00 0.00 H+0 HETATM 238 H UNK 0 0.980 -1.524 -5.462 0.00 0.00 H+0 HETATM 239 H UNK 0 0.538 -0.864 -8.971 0.00 0.00 H+0 HETATM 240 H UNK 0 0.035 1.198 -6.807 0.00 0.00 H+0 HETATM 241 H UNK 0 -0.468 1.240 -8.489 0.00 0.00 H+0 HETATM 242 H UNK 0 -2.524 0.777 -7.646 0.00 0.00 H+0 HETATM 243 H UNK 0 -1.906 0.216 -6.017 0.00 0.00 H+0 HETATM 244 H UNK 0 -2.516 -1.864 -6.944 0.00 0.00 H+0 HETATM 245 H UNK 0 -2.073 -1.288 -8.624 0.00 0.00 H+0 HETATM 246 H UNK 0 -0.616 -3.146 -9.450 0.00 0.00 H+0 HETATM 247 H UNK 0 -2.206 -3.592 -8.560 0.00 0.00 H+0 HETATM 248 H UNK 0 -1.298 -4.838 -9.460 0.00 0.00 H+0 HETATM 249 H UNK 0 0.999 -5.406 -8.796 0.00 0.00 H+0 HETATM 250 H UNK 0 1.603 -4.022 -7.835 0.00 0.00 H+0 HETATM 251 H UNK 0 1.247 -5.509 -7.023 0.00 0.00 H+0 HETATM 252 H UNK 0 -1.597 -4.334 -5.796 0.00 0.00 H+0 HETATM 253 H UNK 0 -4.472 -4.609 -6.350 0.00 0.00 H+0 HETATM 254 H UNK 0 -3.254 -4.884 -5.044 0.00 0.00 H+0 HETATM 255 H UNK 0 -4.395 -6.250 -5.819 0.00 0.00 H+0 HETATM 256 H UNK 0 0.933 -5.648 6.020 0.00 0.00 H+0 HETATM 257 H UNK 0 -0.989 -6.504 7.287 0.00 0.00 H+0 HETATM 258 H UNK 0 -1.974 -5.075 6.773 0.00 0.00 H+0 HETATM 259 H UNK 0 -0.397 -4.864 7.699 0.00 0.00 H+0 HETATM 260 H UNK 0 -0.033 -7.522 5.232 0.00 0.00 H+0 HETATM 261 H UNK 0 -0.185 -6.448 3.801 0.00 0.00 H+0 HETATM 262 H UNK 0 -1.619 -6.777 4.949 0.00 0.00 H+0 HETATM 263 H UNK 0 -6.222 -4.036 1.250 0.00 0.00 H+0 HETATM 264 H UNK 0 -5.873 -6.043 -0.640 0.00 0.00 H+0 HETATM 265 H UNK 0 -3.009 -5.120 -0.063 0.00 0.00 H+0 HETATM 266 H UNK 0 -3.752 -6.697 0.155 0.00 0.00 H+0 HETATM 267 H UNK 0 -3.716 -5.218 -2.529 0.00 0.00 H+0 HETATM 268 H UNK 0 -4.600 -6.692 -2.149 0.00 0.00 H+0 HETATM 269 H UNK 0 -0.710 -6.352 -1.328 0.00 0.00 H+0 HETATM 270 H UNK 0 -3.472 -3.575 -0.838 0.00 0.00 H+0 HETATM 271 H UNK 0 -3.629 -2.762 -3.459 0.00 0.00 H+0 HETATM 272 H UNK 0 -2.377 -0.928 -1.356 0.00 0.00 H+0 HETATM 273 H UNK 0 -2.079 -1.327 -3.089 0.00 0.00 H+0 HETATM 274 H UNK 0 -1.621 -3.105 -0.640 0.00 0.00 H+0 HETATM 275 H UNK 0 -1.907 -3.820 -2.284 0.00 0.00 H+0 HETATM 276 H UNK 0 1.803 -3.811 -1.812 0.00 0.00 H+0 HETATM 277 H UNK 0 0.553 -4.300 -0.705 0.00 0.00 H+0 HETATM 278 H UNK 0 -4.726 -0.354 -0.832 0.00 0.00 H+0 HETATM 279 H UNK 0 -4.513 1.761 -2.682 0.00 0.00 H+0 HETATM 280 H UNK 0 -5.837 1.726 0.089 0.00 0.00 H+0 HETATM 281 H UNK 0 -5.432 3.131 -1.024 0.00 0.00 H+0 HETATM 282 H UNK 0 -3.756 2.467 0.347 0.00 0.00 H+0 HETATM 283 H UNK 0 -6.220 1.488 -4.020 0.00 0.00 H+0 HETATM 284 H UNK 0 -6.833 2.621 -2.831 0.00 0.00 H+0 HETATM 285 H UNK 0 -7.700 -0.296 -2.856 0.00 0.00 H+0 HETATM 286 H UNK 0 -8.689 2.341 -4.058 0.00 0.00 H+0 HETATM 287 H UNK 0 -8.351 0.772 -4.902 0.00 0.00 H+0 HETATM 288 H UNK 0 -9.744 0.926 -3.719 0.00 0.00 H+0 HETATM 289 H UNK 0 -8.017 0.918 -0.624 0.00 0.00 H+0 HETATM 290 H UNK 0 -9.579 0.784 -1.607 0.00 0.00 H+0 HETATM 291 H UNK 0 -8.682 2.343 -1.616 0.00 0.00 H+0 CONECT 1 2 138 139 140 CONECT 2 1 3 141 142 CONECT 3 2 4 5 110 CONECT 4 3 143 144 145 CONECT 5 3 6 146 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 10 11 CONECT 9 8 147 148 149 CONECT 10 8 150 151 152 CONECT 11 8 12 153 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 107 154 CONECT 15 14 16 155 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 22 156 CONECT 19 18 20 157 158 CONECT 20 19 21 159 160 CONECT 21 20 22 161 162 CONECT 22 21 23 18 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 28 CONECT 26 25 163 164 165 CONECT 27 25 166 167 168 CONECT 28 25 29 169 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 33 34 CONECT 32 31 170 171 172 CONECT 33 31 173 174 175 CONECT 34 31 35 176 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 177 178 CONECT 38 37 39 179 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 43 44 CONECT 42 41 180 181 182 CONECT 43 41 183 184 185 CONECT 44 41 45 186 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 187 CONECT 48 47 49 188 189 CONECT 49 48 50 51 190 CONECT 50 49 191 192 193 CONECT 51 49 194 195 196 CONECT 52 47 53 197 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 57 58 CONECT 56 55 198 199 200 CONECT 57 55 201 202 203 CONECT 58 55 59 204 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 67 205 CONECT 62 61 63 206 207 CONECT 63 62 64 208 209 CONECT 64 63 65 66 CONECT 65 64 210 211 CONECT 66 64 CONECT 67 61 68 212 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 72 73 CONECT 71 70 213 214 215 CONECT 72 70 216 217 218 CONECT 73 70 74 219 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 77 78 79 CONECT 77 76 220 221 222 CONECT 78 76 223 224 225 CONECT 79 76 80 226 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 84 227 CONECT 83 82 228 229 230 CONECT 84 82 85 231 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 89 90 CONECT 88 87 232 233 234 CONECT 89 87 235 236 237 CONECT 90 87 91 238 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 97 239 CONECT 94 93 95 240 241 CONECT 95 94 96 242 243 CONECT 96 95 97 244 245 CONECT 97 96 98 93 CONECT 98 97 99 100 CONECT 99 98 CONECT 100 98 101 102 103 CONECT 101 100 246 247 248 CONECT 102 100 249 250 251 CONECT 103 100 104 252 CONECT 104 103 105 106 CONECT 105 104 253 254 255 CONECT 106 104 CONECT 107 14 108 109 256 CONECT 108 107 257 258 259 CONECT 109 107 260 261 262 CONECT 110 3 111 112 CONECT 111 110 CONECT 112 110 113 263 CONECT 113 112 114 119 264 CONECT 114 113 115 265 266 CONECT 115 114 116 267 268 CONECT 116 115 117 118 CONECT 117 116 CONECT 118 116 269 CONECT 119 113 120 121 CONECT 120 119 CONECT 121 119 122 270 CONECT 122 121 123 128 271 CONECT 123 122 124 272 273 CONECT 124 123 125 274 275 CONECT 125 124 126 127 CONECT 126 125 276 277 CONECT 127 125 CONECT 128 122 129 130 CONECT 129 128 CONECT 130 128 131 278 CONECT 131 130 132 134 279 CONECT 132 131 133 280 281 CONECT 133 132 282 CONECT 134 131 135 283 284 CONECT 135 134 136 137 285 CONECT 136 135 286 287 288 CONECT 137 135 289 290 291 CONECT 138 1 CONECT 139 1 CONECT 140 1 CONECT 141 2 CONECT 142 2 CONECT 143 4 CONECT 144 4 CONECT 145 4 CONECT 146 5 CONECT 147 9 CONECT 148 9 CONECT 149 9 CONECT 150 10 CONECT 151 10 CONECT 152 10 CONECT 153 11 CONECT 154 14 CONECT 155 15 CONECT 156 18 CONECT 157 19 CONECT 158 19 CONECT 159 20 CONECT 160 20 CONECT 161 21 CONECT 162 21 CONECT 163 26 CONECT 164 26 CONECT 165 26 CONECT 166 27 CONECT 167 27 CONECT 168 27 CONECT 169 28 CONECT 170 32 CONECT 171 32 CONECT 172 32 CONECT 173 33 CONECT 174 33 CONECT 175 33 CONECT 176 34 CONECT 177 37 CONECT 178 37 CONECT 179 38 CONECT 180 42 CONECT 181 42 CONECT 182 42 CONECT 183 43 CONECT 184 43 CONECT 185 43 CONECT 186 44 CONECT 187 47 CONECT 188 48 CONECT 189 48 CONECT 190 49 CONECT 191 50 CONECT 192 50 CONECT 193 50 CONECT 194 51 CONECT 195 51 CONECT 196 51 CONECT 197 52 CONECT 198 56 CONECT 199 56 CONECT 200 56 CONECT 201 57 CONECT 202 57 CONECT 203 57 CONECT 204 58 CONECT 205 61 CONECT 206 62 CONECT 207 62 CONECT 208 63 CONECT 209 63 CONECT 210 65 CONECT 211 65 CONECT 212 67 CONECT 213 71 CONECT 214 71 CONECT 215 71 CONECT 216 72 CONECT 217 72 CONECT 218 72 CONECT 219 73 CONECT 220 77 CONECT 221 77 CONECT 222 77 CONECT 223 78 CONECT 224 78 CONECT 225 78 CONECT 226 79 CONECT 227 82 CONECT 228 83 CONECT 229 83 CONECT 230 83 CONECT 231 84 CONECT 232 88 CONECT 233 88 CONECT 234 88 CONECT 235 89 CONECT 236 89 CONECT 237 89 CONECT 238 90 CONECT 239 93 CONECT 240 94 CONECT 241 94 CONECT 242 95 CONECT 243 95 CONECT 244 96 CONECT 245 96 CONECT 246 101 CONECT 247 101 CONECT 248 101 CONECT 249 102 CONECT 250 102 CONECT 251 102 CONECT 252 103 CONECT 253 105 CONECT 254 105 CONECT 255 105 CONECT 256 107 CONECT 257 108 CONECT 258 108 CONECT 259 108 CONECT 260 109 CONECT 261 109 CONECT 262 109 CONECT 263 112 CONECT 264 113 CONECT 265 114 CONECT 266 114 CONECT 267 115 CONECT 268 115 CONECT 269 118 CONECT 270 121 CONECT 271 122 CONECT 272 123 CONECT 273 123 CONECT 274 124 CONECT 275 124 CONECT 276 126 CONECT 277 126 CONECT 278 130 CONECT 279 131 CONECT 280 132 CONECT 281 132 CONECT 282 133 CONECT 283 134 CONECT 284 134 CONECT 285 135 CONECT 286 136 CONECT 287 136 CONECT 288 136 CONECT 289 137 CONECT 290 137 CONECT 291 137 MASTER 0 0 0 0 0 0 0 0 291 0 584 0 END SMILES for NP0022677 (Hypelcin B-III)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@](N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])N(C(=O)C(N([H])C(=O)C(N([H])C(=O)C([H])([H])N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]2([H])N(C(=O)C(N([H])C(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([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])C(=O)N([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[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])C1([H])[H])C([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(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0022677 (Hypelcin B-III)InChI=1S/C90H154N22O25/c1-29-90(28,78(135)98-53(36-39-61(118)119)65(122)96-52(34-37-58(91)115)64(121)95-51(45-113)42-46(2)3)110-77(134)87(22,23)107-70(127)62(48(6)7)100-68(125)56-32-30-40-111(56)80(137)89(26,27)109-75(132)85(18,19)102-60(117)44-93-71(128)81(10,11)105-67(124)55(43-47(4)5)99-73(130)83(14,15)104-66(123)54(35-38-59(92)116)97-74(131)84(16,17)108-76(133)86(20,21)103-63(120)49(8)94-72(129)82(12,13)106-69(126)57-33-31-41-112(57)79(136)88(24,25)101-50(9)114/h46-49,51-57,62,113H,29-45H2,1-28H3,(H2,91,115)(H2,92,116)(H,93,128)(H,94,129)(H,95,121)(H,96,122)(H,97,131)(H,98,135)(H,99,130)(H,100,125)(H,101,114)(H,102,117)(H,103,120)(H,104,123)(H,105,124)(H,106,126)(H,107,127)(H,108,133)(H,109,132)(H,110,134)(H,118,119)/t49-,51-,52+,53+,54-,55-,56+,57-,62+,90+/m0/s1 3D Structure for NP0022677 (Hypelcin B-III) | ||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C90H154N22O25 | ||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1944.3510 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1943.14555 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4R)-4-{[(1R)-3-carbamoyl-1-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]propyl]carbamoyl}-4-[(2R)-2-{2-[(2R)-2-{[(2R)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-(2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4R)-4-{[(1R)-3-carbamoyl-1-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]propyl]carbamoyl}-4-[(2R)-2-{2-[(2R)-2-{[(2R)-1-{2-[2-(2-{2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-(2-{2-[(2S)-2-(2-{[(2S)-1-(2-acetamido-2-methylpropanoyl)pyrrolidin-2-yl]formamido}-2-methylpropanamido)propanamido]-2-methylpropanamido}-2-methylpropanamido)butanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}-3-methylbutanamido]-2-methylpropanamido}-2-methylbutanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(C)(NC(=O)C(C)(C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C1CCCN1C(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(CCC(O)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C90H154N22O25/c1-29-90(28,78(135)98-53(36-39-61(118)119)65(122)96-52(34-37-58(91)115)64(121)95-51(45-113)42-46(2)3)110-77(134)87(22,23)107-70(127)62(48(6)7)100-68(125)56-32-30-40-111(56)80(137)89(26,27)109-75(132)85(18,19)102-60(117)44-93-71(128)81(10,11)105-67(124)55(43-47(4)5)99-73(130)83(14,15)104-66(123)54(35-38-59(92)116)97-74(131)84(16,17)108-76(133)86(20,21)103-63(120)49(8)94-72(129)82(12,13)106-69(126)57-33-31-41-112(57)79(136)88(24,25)101-50(9)114/h46-49,51-57,62,113H,29-45H2,1-28H3,(H2,91,115)(H2,92,116)(H,93,128)(H,94,129)(H,95,121)(H,96,122)(H,97,131)(H,98,135)(H,99,130)(H,100,125)(H,101,114)(H,102,117)(H,103,120)(H,104,123)(H,105,124)(H,106,126)(H,107,127)(H,108,133)(H,109,132)(H,110,134)(H,118,119) | ||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZUTQWZSSLZQFCA-UHFFFAOYSA-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 | NPA016299 | ||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444336 | ||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587623 | ||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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