Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 23:02:58 UTC |
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Updated at | 2022-09-05 23:02:58 UTC |
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NP-MRD ID | NP0221464 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2r,3s)-3-{[(2s)-2-{[(2r)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(n-hydroxyformamido)pentanoyl]oxy}-n-[(1s)-1-(dihydroxycarbonimidoyl)-4-(n-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid |
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Description | (2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. It was first documented in 2022 (PMID: 36075691). Based on a literature review a significant number of articles have been published on (2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid (PMID: 36075690) (PMID: 36075689) (PMID: 36075688) (PMID: 36075687). |
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Structure | CCCCCCCC[C@H](OC(=O)[C@H](CCCN(O)C=O)N=C(O)[C@H](O)COC(=O)C1=CC=CC=C1O)[C@@H](C)C(O)=N[C@@H](CCCN(O)C(N)=N)C(O)=NO InChI=1S/C34H55N7O13/c1-3-4-5-6-7-8-17-28(22(2)29(45)37-24(30(46)39-50)14-12-19-41(52)34(35)36)54-33(49)25(15-11-18-40(51)21-42)38-31(47)27(44)20-53-32(48)23-13-9-10-16-26(23)43/h9-10,13,16,21-22,24-25,27-28,43-44,50-52H,3-8,11-12,14-15,17-20H2,1-2H3,(H3,35,36)(H,37,45)(H,38,47)(H,39,46)/t22-,24+,25+,27-,28+/m1/s1 |
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Synonyms | Value | Source |
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(2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidate | Generator |
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Chemical Formula | C34H55N7O13 |
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Average Mass | 769.8500 Da |
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Monoisotopic Mass | 769.38578 Da |
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IUPAC Name | (2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid |
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Traditional Name | (2R,3S)-3-{[(2S)-2-{[(2R)-1,2-dihydroxy-3-(2-hydroxybenzoyloxy)propylidene]amino}-5-(N-hydroxyformamido)pentanoyl]oxy}-N-[(1S)-1-(dihydroxycarbonimidoyl)-4-(N-hydroxycarbamimidamido)butyl]-2-methylundecanimidic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC[C@H](OC(=O)[C@H](CCCN(O)C=O)N=C(O)[C@H](O)COC(=O)C1=CC=CC=C1O)[C@@H](C)C(O)=N[C@@H](CCCN(O)C(N)=N)C(O)=NO |
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InChI Identifier | InChI=1S/C34H55N7O13/c1-3-4-5-6-7-8-17-28(22(2)29(45)37-24(30(46)39-50)14-12-19-41(52)34(35)36)54-33(49)25(15-11-18-40(51)21-42)38-31(47)27(44)20-53-32(48)23-13-9-10-16-26(23)43/h9-10,13,16,21-22,24-25,27-28,43-44,50-52H,3-8,11-12,14-15,17-20H2,1-2H3,(H3,35,36)(H,37,45)(H,38,47)(H,39,46)/t22-,24+,25+,27-,28+/m1/s1 |
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InChI Key | ICFNGWYSCWYFGU-GMVPBFASSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | N-acyl-alpha amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Alpha-amino acid ester
- N-acyl-alpha amino acid or derivatives
- O-hydroxybenzoic acid ester
- Salicylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fatty acid ester
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- N-hydroxyguanidine
- Fatty acyl
- Vinylogous acid
- Secondary alcohol
- Guanidine
- Hydroxamic acid
- Carboxylic acid ester
- Carboximidic acid
- Carboximidic acid derivative
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Organic nitrogen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Imine
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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General References | - Abioye AI, Sudfeld CR, Hughes MD, Aboud S, Muhihi A, Ulenga N, Nagu TJ, Wang M, Mugusi F, Fawzi WW: Iron status among HIV-infected adults during the first year of antiretroviral therapy in Tanzania. HIV Med. 2022 Sep 8. doi: 10.1111/hiv.13396. [PubMed:36075691 ]
- Authors unspecified: Resources Round-up. Altern Lab Anim. 2022 Sep 8:2611929221121256. doi: 10.1177/02611929221121256. [PubMed:36075690 ]
- Kim JU, Khan W, Arowoshola L, Ahmad M: Correspondence. Eur Heart J Qual Care Clin Outcomes. 2022 Aug 26. pii: 6677390. doi: 10.1093/ehjqcco/qcac051. [PubMed:36075689 ]
- DaVault L: Field Amputations Facilitated by a Surgical Extraction Team. Am Surg. 2022 Sep 8:31348221114521. doi: 10.1177/00031348221114521. [PubMed:36075688 ]
- Szanyi J, Walles JK, Tesfaye F, Gudeta AN, Bjorkman P: Intrauterine HIV exposure is associated with linear growth restriction among Ethiopian children in the first 18 months of life. Trop Med Int Health. 2022 Sep;27(9):823-830. doi: 10.1111/tmi.13805. Epub 2022 Aug 17. [PubMed:36075687 ]
- LOTUS database [Link]
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