Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:28:38 UTC |
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Update Date | 2016-11-09 01:21:01 UTC |
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Accession Number | CHEM033846 |
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Identification |
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Common Name | Lyciumin D |
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Class | Small Molecule |
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Description | Isolated from Lycium chinense (Chinese boxthorn). Lyciumin D is found in tea, coffee and coffee products, and herbs and spices. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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11-(Butan-2-yl)-3,6,9,12-tetrahydroxy-2-{[1-hydroxy-2-({hydroxy[1-(5-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl)pyrrolidin-2-yl]methylidene}amino)-3-(4-hydroxyphenyl)propylidene]amino}-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-3,6,9,12,16(23),17,19,21-octaene-14-carboxylate | Generator |
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Chemical Formula | C45H57N9O11 |
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Average Molecular Mass | 899.988 g/mol |
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Monoisotopic Mass | 899.418 g/mol |
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CAS Registry Number | 150415-40-0 |
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IUPAC Name | 11-(butan-2-yl)-2-[3-(4-hydroxyphenyl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-3,6,9,12-tetraoxo-5-(propan-2-yl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid |
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Traditional Name | 2-[3-(4-hydroxyphenyl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-5-isopropyl-3,6,9,12-tetraoxo-11-(sec-butyl)-1,4,7,10,13-pentaazatricyclo[14.6.1.0¹⁷,²²]tricosa-16(23),17(22),18,20-tetraene-14-carboxylic acid |
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SMILES | CCC(C)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCC(=O)N2)N2C=C(C[C@@H](NC1=O)C(O)=O)C1=C2C=CC=C1)C(C)C |
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InChI Identifier | InChI=1S/C45H57N9O11/c1-5-24(4)37-42(61)49-31(45(64)65)20-26-22-54(32-10-7-6-9-28(26)32)38(43(62)51-36(23(2)3)41(60)46-21-35(57)50-37)52-39(58)30(19-25-12-14-27(55)15-13-25)48-40(59)33-11-8-18-53(33)44(63)29-16-17-34(56)47-29/h6-7,9-10,12-15,22-24,29-31,33,36-38,55H,5,8,11,16-21H2,1-4H3,(H,46,60)(H,47,56)(H,48,59)(H,49,61)(H,50,57)(H,51,62)(H,52,58)(H,64,65)/t24?,29-,30-,31+,33-,36-,37+,38?/m0/s1 |
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InChI Key | HAUPTKIUBJOOOL-SNDWKQQDSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. |
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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 | Cyclic peptides |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ffx-1933041343-6b45afe24983131a0280 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-003r-8721390000-241142f8e74897c7cb26 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0259-6910000000-df8c0c7bcc83da261c31 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0101020290-6b92bb86a625db446b5f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003r-6930163750-2655d170eb7388e13224 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fdo-9425014400-513c0310b3a1d1e84e63 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000000090-0ec0edfd880ef9ddeaaa | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00l2-9021032350-f918039f141d0e952ebe | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01pp-9540240010-5401a865fb2aa10f08a1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0000000009-a8c90145ae25ee132e29 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f89-9621015367-593988f6ebe7369680bb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01x1-9600230020-28e16869f450a4cc5195 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0040695 |
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FooDB ID | FDB020497 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 85125202 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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