Record Information
Version1.0
Creation date2011-09-21 00:38:25 UTC
Update date2015-07-21 06:57:58 UTC
Primary IDFDB024010
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTrifucosyllacto-N-hexaose
DescriptionTrifucosyllacto-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. Trifucosyllacto-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 trifucosyllacto-N-hexaose a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Trifucosyllacto-N-hexaose.
CAS Number116883-09-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility156 g/LALOGPS
logP-1.4ALOGPS
logP-15ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)11.28ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count43ChemAxon
Hydrogen Donor Count26ChemAxon
Polar Surface Area708.47 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity314.22 m³·mol⁻¹ChemAxon
Polarizability143.4 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC58H98N2O43
IUPAC nameN-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-{[2-({[3-acetamido-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide
InChI IdentifierInChI=1S/C58H98N2O43/c1-13-27(71)34(78)39(83)53(89-13)98-46-23(11-66)95-52(26(60-17(5)68)48(46)101-58-50(38(82)32(76)21(9-64)93-58)103-55-41(85)36(80)29(73)15(3)91-55)102-49-33(77)24(96-57(43(49)87)97-44(19(70)7-62)30(74)18(69)6-61)12-88-51-25(59-16(4)67)47(100-54-40(84)35(79)28(72)14(2)90-54)45(22(10-65)94-51)99-56-42(86)37(81)31(75)20(8-63)92-56/h6,13-15,18-58,62-66,69-87H,7-12H2,1-5H3,(H,59,67)(H,60,68)
InChI KeyYOTBLRKYLWEPOA-UHFFFAOYSA-N
Isomeric SMILESCC1OC(OC2C(O)C(O)C(CO)OC2OC2C(NC(C)=O)C(OC3C(O)C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(OC5OC(C)C(O)C(O)C5O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)OC(CO)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O
Average Molecular Weight1511.3863
Monoisotopic Molecular Weight1510.554329892
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentOligosaccharides
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 FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0007-1339700000-55ef8b1f3d8eddcc22f42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uem-4597400010-4b8a012123d14120f6b22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uyl-4695500000-036684be26fb316df7ba2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01pc-5324900011-5cfb86a872fb9fa090412017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01r6-1813900201-a23760692fd9924d325b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-4800190504-7683a8e993850838398b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0539410000-7a5945f8401a7869f9b92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gc1-0596010000-5ba75e72eb13f081f0e02021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-08g1-9101132000-c8a90c188970fceb4b952021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1312970000-2a935b34849eab92f3bb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-3401920000-624f5596c555188d8bd32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-6923320000-a8d706a57f95b43864422021-09-22View Spectrum
NMRNot Available
ChemSpider ID2637308
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID3392565
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06621
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
AnatidaeExpected but not quantifiedNot AvailableHMDB
BeefaloExpected but not quantifiedNot AvailableHMDB
BisonExpected but not quantifiedNot AvailableHMDB
BuffaloExpected but not quantifiedNot AvailableHMDB
Cattle (Beef, Veal)Expected but not quantifiedNot AvailableHMDB
ChickenExpected but not quantifiedNot AvailableHMDB
Columbidae (Dove, Pigeon)Expected but not quantifiedNot AvailableHMDB
DeerExpected but not quantifiedNot AvailableHMDB
Domestic goatExpected but not quantifiedNot AvailableHMDB
Domestic pigExpected but not quantifiedNot AvailableHMDB
Showing 1 to 10 of 29 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference