Record Information |
---|
Version | 5.0 |
---|
Status | Detected and Quantified |
---|
Creation Date | 2007-05-25 10:10:56 UTC |
---|
Update Date | 2021-09-14 15:18:58 UTC |
---|
HMDB ID | HMDB0006612 |
---|
Secondary Accession Numbers | - HMDB0001994
- HMDB01994
- HMDB06612
|
---|
Metabolite Identification |
---|
Common Name | Monofucosyllacto-N-hexaose |
---|
Description | Monofucosyllacto-N-hexaose 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. Monofucosyllacto-N-hexaose has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make monofucosyllacto-N-hexaose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Monofucosyllacto-N-hexaose. |
---|
Structure | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](C[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OO[C@H]2O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(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)[C@H](O)[C@@H]1O InChI=1S/C46H78N2O35/c1-11-23(59)28(64)31(67)42(72-11)79-39-21(47-12(2)55)17(4-14(5-49)36(39)76-43-32(68)29(65)25(61)18(8-52)74-43)82-83-46-35(71)40(34(70)45(81-46)77-37(16(58)7-51)24(60)15(57)6-50)80-41-22(48-13(3)56)38(27(63)20(10-54)73-41)78-44-33(69)30(66)26(62)19(9-53)75-44/h6,11,14-46,49,51-54,57-71H,4-5,7-10H2,1-3H3,(H,47,55)(H,48,56)/t11-,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+,40+,41-,42-,43-,44-,45+,46+/m0/s1 |
---|
Synonyms | Value | Source |
---|
monofucosyllacto-N-Hexaose III | HMDB | O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->6)-O-[O-beta-D-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-O-beta-D-galactopyranosyl-(1->4)- D-glucose | HMDB | O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[beta-delta-galactopyranosyl-(1->4)]-O-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->6)-O-[O-beta-delta-galactopyranosyl-(1->6)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-O-beta-delta-galactopyranosyl-(1->4)- D-glucose | HMDB | monofuco-lacto-N-Hexaose | MeSH, HMDB | N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-3,5-dihydroxy-4-{[(2S,3R,5S,6R)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]ethanimidate | Generator, HMDB |
|
---|
Chemical Formula | C46H78N2O35 |
---|
Average Molecular Weight | 1219.1039 |
---|
Monoisotopic Molecular Weight | 1218.438512276 |
---|
IUPAC Name | N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]acetamide |
---|
Traditional Name | N-[(1R,2R,3R,4R,6R)-6-{[(2R,3R,4R,5R,6R)-4-{[(2S,3R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-2-yl]peroxy}-4-(hydroxymethyl)-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}cyclohexyl]acetamide |
---|
CAS Registry Number | 96656-34-7 |
---|
SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@@H](C[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)OO[C@H]2O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)C(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)[C@H](O)[C@@H]1O |
---|
InChI Identifier | InChI=1S/C46H78N2O35/c1-11-23(59)28(64)31(67)42(72-11)79-39-21(47-12(2)55)17(4-14(5-49)36(39)76-43-32(68)29(65)25(61)18(8-52)74-43)82-83-46-35(71)40(34(70)45(81-46)77-37(16(58)7-51)24(60)15(57)6-50)80-41-22(48-13(3)56)38(27(63)20(10-54)73-41)78-44-33(69)30(66)26(62)19(9-53)75-44/h6,11,14-46,49,51-54,57-71H,4-5,7-10H2,1-3H3,(H,47,55)(H,48,56)/t11-,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+,40+,41-,42-,43-,44-,45+,46+/m0/s1 |
---|
InChI Key | GKEWHGPIQCSUCC-JJGOEJEFSA-N |
---|
Chemical Taxonomy |
---|
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
- Cyclitol or derivatives
- Beta-hydroxy aldehyde
- Fatty acyl
- Oxane
- Alpha-hydroxyaldehyde
- Dialkyl peroxide
- Secondary alcohol
- Polyol
- Carboximidic acid
- Carboximidic acid derivative
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Organic nitrogen compound
- Organonitrogen compound
- Primary alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Aldehyde
- Alcohol
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Solid |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available |
---|
| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 10V, Positive-QTOF | splash10-0zg0-9340000010-dd20bdbb048169b7b5f7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 20V, Positive-QTOF | splash10-053l-9421000043-a9b531208318b3c8bb80 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 40V, Positive-QTOF | splash10-0a5c-8930000056-a4aa38249de23503f741 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 10V, Negative-QTOF | splash10-000j-8900031011-f40528775f2a7634697a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 20V, Negative-QTOF | splash10-004s-4900000110-3c4a2cd2ae0c0f87b114 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 40V, Negative-QTOF | splash10-00g0-4410000921-575cab7137ae87e871ed | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 10V, Positive-QTOF | splash10-0540-9520000001-c7d927ce5ae3ca93904a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 20V, Positive-QTOF | splash10-0bu0-9740000034-32111ea2887eb840c1fe | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 40V, Positive-QTOF | splash10-00kb-9420000012-0f7fdd850c1db6b98714 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 10V, Negative-QTOF | splash10-014l-2930000000-b8b134cd2609ebddcbef | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 20V, Negative-QTOF | splash10-0a4m-5910000002-30079035a38fe73d2efd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Monofucosyllacto-N-hexaose 40V, Negative-QTOF | splash10-0a4l-9100000013-69e5242848d839b63330 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
|
---|