Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 05:40:37 UTC |
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Update Date | 2016-11-09 01:21:17 UTC |
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Accession Number | CHEM035343 |
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Identification |
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Common Name | O-beta-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->4)]-O-beta-D-galactopyranosyl-(1->4)-O-[6-deoxy-alpha-L-galactopyranosyl-(1->3)]-D-glucose |
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Class | Small Molecule |
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Description | O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose is a lactose-derived oligosaccharide naturally found in human milk detected without prior derivatization or reduction by high-pH anion-exchange chromatography and pulsed amperometric detection (HPAEC-PAD). (PMID: 8953162). |
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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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O-6-Deoxy-a-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->4)-O-[O-b-D-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)]-b-D-galactopyranosyl-(1->4)]-D-glucose | HMDB | O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-beta-D-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-D-glucose | HMDB | O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-beta-delta-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-beta-delta-galactopyranosyl-(1->4)]-delta-glucose | HMDB | N-[(2S,3R,4R,5S,6R)-5-Hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]ethanimidate | Generator, HMDB | O-b-D-Glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-glucose | Generator | O-Β-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1->3)-O-[6-deoxy-α-L-galactopyranosyl-(1->4)]-O-β-D-galactopyranosyl-(1->4)-O-[6-deoxy-α-L-galactopyranosyl-(1->3)]-D-glucose | Generator, HMDB |
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Chemical Formula | C39H67NO28 |
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Average Molecular Mass | 997.939 g/mol |
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Monoisotopic Mass | 997.385 g/mol |
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CAS Registry Number | 185565-23-5 |
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IUPAC Name | N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide |
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Traditional Name | N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide |
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SMILES | C[C@@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O[C@@H]2C[C@H](CO)[C@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C39H67NO28/c1-10-20(49)25(54)28(57)37(60-10)65-31-13(5-41)4-16(62-32(14(47)6-42)33(15(48)7-43)66-38-29(58)26(55)21(50)11(2)61-38)23(52)35(31)68-36-19(40-12(3)46)34(24(53)18(9-45)63-36)67-39-30(59)27(56)22(51)17(8-44)64-39/h7,10-11,13-39,41-42,44-45,47-59H,4-6,8-9H2,1-3H3,(H,40,46)/t10-,11-,13+,14+,15-,16+,17+,18+,19+,20+,21+,22+,23-,24+,25+,26+,27-,28-,29-,30+,31-,32+,33+,34+,35+,36-,37?,38-,39-/m0/s1 |
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InChI Key | RNJJNIREQYKQIV-QDGYNRPDSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | N-acyl-alpha-hexosamines |
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Alternative Parents | |
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Substituents | - Fatty acyl glycoside
- Fatty acyl glycoside of mono- or disaccharide
- N-acyl-alpha-hexosamine
- Alkyl glycoside
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Cyclohexanol
- Cyclitol or derivatives
- Fatty acyl
- Oxane
- Cyclic alcohol
- Acetamide
- Alpha-hydroxyaldehyde
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- Polyol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Carboxylic acid derivative
- Dialkyl ether
- Acetal
- Primary alcohol
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- Organopnictogen compound
- Organic nitrogen compound
- Aldehyde
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | splash10-001i-0000002094-4c438e0335175775be68 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00m0-0100105191-21f335e4aa9d5dc445f0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0019-2300119363-0972d29da66a484d6d0b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00or-2000002159-f996941be685d0327446 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-02e9-2200016169-cd7a006343bc83a45fd9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066r-4512893010-b3a0faa2adb8190ba99a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1011001009-1bc12c3b97c359c51c32 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-5900001015-d13e4456b9aaeaf34c95 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-8500029331-2511037f5f5643b38bc6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0200001394-92280d99f3603e13f6a9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0pc3-1400003971-4ac288b4445e0545d195 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0005-9400011203-f90058fc6ba0f6fc7cd5 | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | 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 | HMDB0002150 |
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FooDB ID | FDB022870 |
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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 | 17216167 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 22833585 |
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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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