Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 04:28:41 UTC |
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Update Date | 2016-11-09 01:21:01 UTC |
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Accession Number | CHEM033847 |
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Identification |
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Common Name | Lyciumin C |
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Class | Small Molecule |
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Description | Isolated from Lycium chinense (Chinese boxthorn). Lyciumin C 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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8-Benzyl-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}-11-(hydroxymethyl)-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 | C49H57N9O12 |
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Average Molecular Mass | 964.030 g/mol |
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Monoisotopic Mass | 963.413 g/mol |
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CAS Registry Number | 150394-23-3 |
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IUPAC Name | 8-benzyl-11-(hydroxymethyl)-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 | 8-benzyl-11-(hydroxymethyl)-2-[3-(4-hydroxyphenyl)-2-{[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidin-2-yl]formamido}propanamido]-5-isopropyl-3,6,9,12-tetraoxo-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 | CC(C)[C@@H]1NC(=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](NC(=O)[C@@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC1=O)C(O)=O)C1=C2C=CC=C1 |
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InChI Identifier | InChI=1S/C49H57N9O12/c1-26(2)40-46(66)52-33(21-27-9-4-3-5-10-27)42(62)54-36(25-59)44(64)53-35(49(69)70)23-29-24-58(37-12-7-6-11-31(29)37)41(47(67)55-40)56-43(63)34(22-28-14-16-30(60)17-15-28)51-45(65)38-13-8-20-57(38)48(68)32-18-19-39(61)50-32/h3-7,9-12,14-17,24,26,32-36,38,40-41,59-60H,8,13,18-23,25H2,1-2H3,(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,62)(H,55,67)(H,56,63)(H,69,70)/t32-,33-,34-,35+,36+,38-,40-,41?/m0/s1 |
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InChI Key | JJVYOOBAXDVVNT-PVSXJMBXSA-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 | splash10-01r5-0212050119-83bea9deb62303e6c530 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-005c-3200090000-9a3cec487b2f92880980 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0089-9320040000-7b4fd8606d39119e9019 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03ec-0000010029-4cebe3a9375d482a23c9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01po-2210070289-232147356da50ed0f4b0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9520080200-73f2c4b83e4d66aba006 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-0000000009-44623a2416615cdb3a65 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01q9-5210001269-39f2aff0dda623b5e961 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00fr-9400010004-eb54bbf72fba21a9f560 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000000019-740c763274fecbd189be | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03e9-2010000294-60bcac254e3544098d00 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9520010011-b054e20be9ec385c3c37 | 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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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0040696 |
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FooDB ID | FDB020498 |
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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 | 85131758 |
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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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