Record Information |
---|
Version | 1.0 |
---|
Creation date | 2011-09-21 00:34:33 UTC |
---|
Update date | 2015-07-21 06:57:51 UTC |
---|
Primary ID | FDB023775 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Difucosyllacto-N-hexaose I |
---|
Description | Difucosyllacto-N-hexaose I is an oligosaccharide characterized in breast milk and found in feces of breast-fed infants. The oligosaccharides profile in the feces is similar to that of the ingested milk. Approximately 40% to 50% of the total ingested oligosaccharides can be found in feces of breast-fed infants. Oligosaccharides in human milk represent a group of bioactive molecules that have evolved to be an abundant and diverse component of human milk, even though they have no direct nutritive value to the infant. A recent hypothesis proposes that they could be substrates for the development of the intestinal microflora and the mucosal immune system. (PMID: 11787695, 14530096, 17002410) [HMDB] |
---|
CAS Number | 482638-98-2 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C52H88N2O39 |
---|
IUPAC name | N-[2-({2-[(6-{[3,5-dihydroxy-2-(hydroxymethyl)-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-5-acetamido-2-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]acetamide |
---|
InChI Identifier | InChI=1S/C52H88N2O39/c1-12-25(66)31(72)34(75)48(80-12)88-40-21(10-60)85-47(24(54-15(4)63)43(40)91-50-36(77)33(74)28(69)18(7-57)82-50)93-45-30(71)20(9-59)84-52(38(45)79)89-41-22(11-61)86-46(23(53-14(3)62)42(41)90-49-35(76)32(73)26(67)13(2)81-49)92-44-29(70)19(8-58)83-51(37(44)78)87-39(17(65)6-56)27(68)16(64)5-55/h5,12-13,16-52,56-61,64-79H,6-11H2,1-4H3,(H,53,62)(H,54,63) |
---|
InChI Key | BCUMESVDMXHZRL-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC1OC(OC2C(CO)OC(OC3C(O)C(CO)OC(OC4C(CO)OC(OC5C(O)C(CO)OC(OC(C(O)CO)C(O)C(O)C=O)C5O)C(NC(C)=O)C4OC4OC(C)C(O)C(O)C4O)C3O)C(NC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
---|
Average Molecular Weight | 1365.2451 |
---|
Monoisotopic Molecular Weight | 1364.496421084 |
---|
Classification |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Carbohydrates and carbohydrate conjugates |
---|
Direct Parent | Oligosaccharides |
---|
Alternative Parents | |
---|
Substituents | - Oligosaccharide
- Fatty acyl glycoside
- N-acyl-alpha-hexosamine
- Alkyl glycoside
- Glycosyl compound
- O-glycosyl compound
- Beta-hydroxy aldehyde
- Fatty acyl
- Oxane
- Acetamide
- Alpha-hydroxyaldehyde
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Carbonyl group
- Organopnictogen compound
- Aldehyde
- Primary alcohol
- Organic nitrogen compound
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Source: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Not Available |
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f6t-2869013000-288c6c3b26f893fd7e7e | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0gx4-6935022010-c14b9b7ff8c8a13c4905 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pcd-9843032000-f7124f35875877ee1d69 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000j-3139000110-4be0f7bdff91c366f3ee | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-4749003000-2a7306b716ed173dd7bc | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00b9-5732902201-62f29dc4ec803aea7e2c | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1339000000-8069fd1d1009b28756ae | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-08ms-5779000100-1bdf9dd2781c6fb3d27f | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100021000-cf48acc49cafe750ee3e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-5795001000-aef44161f618d6f96e20 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ldj-9658020010-d10c2081128dacd4450b | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05nb-9612034000-9b6fd9812897d7db7595 | 2021-09-25 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 4390052 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 5219625 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB05823 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|