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Bovine Metabolome Database



Showing metabocard for O-6-deoxy-a-L-galactopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-[1->3(or 1->6)]-O-[O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-[1->6(or 1->3)]]-O-b-D-galactopyranosyl-(1->4)-D-G (BMDB02295)

Legend: metabolite field enzyme field

Version 1.0
Creation Date 2006-05-22 15:17:46
Update Date 2009-05-05 20:59:22
Accession Number BMDB02295
Common Name O-6-deoxy-a-L-galactopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-[1->3(or 1->6)]-O-[O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-[1->6(or 1->3)]]-O-b-D-galactopyranosyl-(1->4)-D-G
Description O-6-deoxy-a-L-galactopyranosyl-(1->3)-O-b-D-galactopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-[1->3(or 1->6)]-O-[O-b-D-galactopyranosyl-(1->4)-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-[1->6(or 1->3)]]-O-b-D-galactopyranosyl-(1->4)- D-Glucose is an oligosaccharide present in human milk, characteristic of Lewis group, tested serologically in breastfeeding women by chromatographic analysis. (PMID: 9511984)
Synonyms Not Available
Chemical IUPAC Name Not Available
Chemical Formula C40H68N2O31
Chemical Structure Structure
Chemical Taxonomy
Kingdom
  • Organic
Super Class
  • Carbohydrates and Carbohydrate conjugates
Class
  • Carbohydrates
Sub Class
  • Polysaccharides
Family
  • Mammalian_Metabolite
Species
  • aldehyde; acetal; primary alcohol; secondary alcohol; 1,2-diol; secondary carboxylic acid amide; heterocyclic compound
Biofunction
Application
Source
  • Endogenous
Average Molecular Weight 1072.963
Monoisotopic Molecular Weight 1072.380615
Isomeric SMILES CC(=O)N[C@@H]1[C@@H](O)C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OCC1O[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]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)[C@H]1O
Canonical SMILES CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OCC1OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2NC(C)=O)C1O
KEGG Compound ID Not Available
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Not Available
METLIN ID Not Available
PubChem Compound Not Available
PubChem Substance Not Available
ChEBI ID Not Available
CAS Registry Number 210647-98-6
InChI Identifier InChI=1/C40H68N2O31/c1-10(49)41-19-26(58)33(71-38-29(61)27(59)22(54)14(5-45)66-38)17(8-48)68-36(19)64-9-18-25(57)35(31(63)40(69-18)70-32(13(52)4-44)21(53)12(51)3-43)73-37-20(42-11(2)50)34(24(56)16(7-47)65-37)72-39-30(62)28(60)23(55)15(6-46)67-39/h3,12-40,44-48,51-63H,4-9H2,1-2H3,(H,41,49)(H,42,50)/t12-,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-,40-/m0/s1
Synthesis Reference Not Available
Melting Point (Experimental) Not Available
Experimental Water Solubility Not Available Source: PhysProp
Predicted Water Solubility 99.1 mg/mL [Predicted by ALOGPS] Calculated using ALOGPS
Physiological Charge 0
State Solid
Experimental LogP/Hydrophobicity Not Available Source: PhysProp
Predicted LogP/Hydrophobicity -2.35 [Predicted by ALOGPS] Calculated using ALOGPS
Material Safety Data Sheet (MSDS) Not Available
MOL File Show
SDF File Show
PDB File Show
2D Structure
3D Structure
Experimental PDB ID Not Available
Experimental 1H NMR Spectrum Not Available
Experimental 13C NMR Spectrum Not Available
Experimental 13C HSQC Spectrum Not Available
Predicted 1H NMR Spectrum Show Image
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Predicted 13C NMR Spectrum Show Image
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Mass Spectrum Not Available
Simplified TOCSY Spectrum Not Available
BMRB Spectrum Not Available
Cellular Location Not Available
Biofluid Location Not Available
Tissue Location Not Available
Concentrations (Normal) Not Available
Concentrations (Abnormal) Not Available
Pathway Names Not Available
HMDB Pathways Not Available
KEGG Pathways Not Available
SimCell Pathways Not Available
General References Not Available