Edratide (CHEM132955)
| Record Information | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||
| Creation Date | 2026-04-14 20:12:21 UTC | ||||||||
| Update Date | 2026-05-14 19:49:45 UTC | ||||||||
| Accession Number | CHEM132955 | ||||||||
| Identification | |||||||||
| Common Name | Edratide | ||||||||
| Class | Small Molecule | ||||||||
| Description | Not Available | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C111H149N27O28 | ||||||||
| Average Molecular Mass | 2309.574 g/mol | ||||||||
| Monoisotopic Mass | 2308.107 g/mol | ||||||||
| CAS Registry Number | 433922-67-9 | ||||||||
| IUPAC Name | (4S)-4-[(2S)-2-{2-[(2S)-6-amino-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)hexanamido]acetamido}-4-carboxybutanamido]-4-{[(1S)-1-{[(1S,2S)-1-[(carboxymethyl)carbamoyl]-2-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CN)[C@@H](C)CC)C(=O)NCC(O)=O | ||||||||
| InChI Identifier | InChI=1S/C111H149N27O28/c1-5-59(3)94(107(163)123-57-93(150)151)135-103(159)82(49-64-53-119-72-22-11-8-19-69(64)72)131-99(155)77(38-41-92(148)149)127-98(154)76(37-40-91(146)147)125-89(144)55-121-96(152)74(24-13-14-42-112)124-90(145)56-122-106(162)85-26-16-44-137(85)110(166)86-27-17-45-138(86)109(165)78(36-39-87(114)142)129-97(153)75(25-15-43-117-111(115)116)128-108(164)95(60(4)6-2)136-104(160)83(50-65-54-120-73-23-12-9-20-70(65)73)133-105(161)84(58-139)134-102(158)81(48-63-52-118-71-21-10-7-18-68(63)71)132-101(157)80(47-62-30-34-67(141)35-31-62)130-100(156)79(126-88(143)51-113)46-61-28-32-66(140)33-29-61/h7-12,18-23,28-35,52-54,59-60,74-86,94-95,118-120,139-141H,5-6,13-17,24-27,36-51,55-58,112-113H2,1-4H3,(H2,114,142)(H,121,152)(H,122,162)(H,123,163)(H,124,145)(H,125,144)(H,126,143)(H,127,154)(H,128,164)(H,129,153)(H,130,156)(H,131,155)(H,132,157)(H,133,161)(H,134,158)(H,135,159)(H,136,160)(H,146,147)(H,148,149)(H,150,151)(H4,115,116,117)/t59-,60-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,94-,95-/m0/s1 | ||||||||
| InChI Key | VXXZQHUWZSRPAM-CDJUQFLLSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra |
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| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
