Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:38:44 UTC |
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Update date | 2015-07-21 06:57:58 UTC |
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Primary ID | FDB024027 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Difucosyllacto-N-hexaose |
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Description | Difucosyllacto-N-hexaose is an octasaccharide antigen isolated from human milk. Human colostrum is known to be important for the protection of infants against infection by pathogenic microorganisms. Human milk contains numerous oligosaccharides. Their compositions are largely dependent on the blood type of the lactating mother. These oligosaccharides can be classified as either "acidic" or "neutral," depending on the presence or absence of sialic acid moieties. Moderate-to-severe diarrhea of all causes occurs less often in infants whose milk contains high levels of total 2-linked fucosyloligosaccharides as a percent of milk oligosaccharide. Calicivirus diarrhea occurs less often in infants whose mother's milk contains high levels of fucosyloligosaccharides. (PMID: 16289347, 11273599, 3401331, 11273599) [HMDB] |
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CAS Number | 210427-13-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C52H88N2O39 |
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IUPAC name | N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-2-({[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide |
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InChI Identifier | InChI=1S/C52H88N2O39/c1-11-23(62)28(67)34(73)48(80-11)89-41-19(9-59)86-47(22(54-14(4)61)43(41)92-51-37(76)31(70)26(65)16(6-56)84-51)93-44-27(66)20(87-52(38(44)77)88-39-17(7-57)82-45(78)33(72)32(39)71)10-79-46-21(53-13(3)60)42(91-49-35(74)29(68)24(63)12(2)81-49)40(18(8-58)85-46)90-50-36(75)30(69)25(64)15(5-55)83-50/h11-12,15-52,55-59,62-78H,5-10H2,1-4H3,(H,53,60)(H,54,61)/t11-,12-,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-,40-,41-,42-,43-,44+,45?,46-,47+,48-,49-,50+,51+,52+/m1/s1 |
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InChI Key | SUSQQDGHFAOUBW-PVLJGHBYSA-N |
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Isomeric SMILES | C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O[C@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
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Average Molecular Weight | 1365.2451 |
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Monoisotopic Molecular Weight | 1364.496421084 |
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Classification |
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Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
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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 | Oligosaccharides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- N-acyl-alpha-hexosamine
- Glycosyl compound
- O-glycosyl compound
- Oxane
- Acetamide
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Hemiacetal
- Oxacycle
- Organoheterocyclic compound
- Carboxylic acid derivative
- Acetal
- Polyol
- Organopnictogen compound
- Primary alcohol
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Not Available |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f7a-4977000000-3d80053cdd4cdd2cedec | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-9742001010-fd58769a2e96fd880ac1 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4s-9622000000-7409ce651cf5cbeb8137 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0f92-2497210020-a13ed109b78f7711e476 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0f92-0926011323-a323286cdcf62a5e48d8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-070i-2410090602-7143c204fe4f7ba20acd | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0209000000-6e4b32df4c5b3dc611a5 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-7569000000-6091eab3d30212af4a48 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f79-9111000000-bc73575371d493bd1494 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-3392000000-9f51707aa62512d7aa4c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066s-9678000000-586931410a56fdf2fd94 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-02tm-9352000000-d3a47f1137a6c0a16fad | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 8139457 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 9963863 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB06694 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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