| Common Name |
O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose
| Description |
O-b-D-glucopyranosyl-(1->3)-O-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)-O-[6-deoxy-a-L-galactopyranosyl-(1->4)]-O-b-D-galactopyranosyl-(1->4)-O-[6-deoxy-a-L-galactopyranosyl-(1->3)]-D-Glucose is a lactose-derived oligosaccharide naturally found in human milk detected without prior derivatization or reduction by high-pH anion-exchange chromatography and plised amperometric detection (HPAEC-PAD). (PMID: 8953162 ).
| Structure |
| Synonyms |
| Value |
Source |
O-6-Deoxy-a-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-a-L-galactopyranosyl-(1->4)-O-[O-b-D-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-b-D-glucopyranosyl-(1->3)]-b-D-galactopyranosyl-(1->4)]-D-glucoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-beta-D-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1->3)]-beta-D-galactopyranosyl-(1->4)]-D-glucoseHMDB
O-6-Deoxy-alpha-L-galactopyranosyl-(1->3)-O-[O-6-deoxy-alpha-L-galactopyranosyl-(1->4)-O-[O-beta-delta-glucopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-delta-glucopyranosyl-(1->3)]-beta-delta-galactopyranosyl-(1->4)]-delta-glucoseHMDB
| Chemical Formlia |
C39H67NO28
| Average Molecliar Weight |
997.9392
| Monoisotopic Molecliar Weight |
997.384960565
| IUPAC Name |
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
| Traditional Name |
N-[(2S,3R,4R,5S,6R)-5-hydroxy-2-{[(1R,2S,3R,5R,6S)-2-hydroxy-5-(hydroxymethyl)-6-{[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-3-{[(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}hexan-3-yl]oxy}cyclohexyl]oxy}-6-(hydroxymethyl)-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]acetamide
| CAS Registry Number |
185565-23-5
| SMILES |
C[C@@H]1O[C@@H](O[C@H]([C@@H](O)C=O)[C@H](O[C@@H]2C[C@H](CO)[C@H](OC3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](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)CO)[C@@H](O)[C@H](O)[C@@H]1O
| InChI Identifier |
InChI=1S/C39H67NO28/c1-10-20(49)25(54)28(57)37(60-10)65-31-13(5-41)4-16(62-32(14(47)6-42)33(15(48)7-43)66-38-29(58)26(55)21(50)11(2)61-38)23(52)35(31)68-36-19(40-12(3)46)34(24(53)18(9-45)63-36)67-39-30(59)27(56)22(51)17(8-44)64-39/h7,10-11,13-39,41-42,44-45,47-59H,4-6,8-9H2,1-3H3,(H,40,46)/t10-,11-,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-/m0/s1
| InChI Key |
RNJJNIREQYKQIV-QDGYNRPDSA-N
| Chemical Taxonomy |
| Classification |
Not classified
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
| Biofunction |
Not Available
| Application |
Not Available
| Cellliar locations |
Not Available
| Physical Properties |
| State |
Solid
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility111.0 mg/mLALOGPS
logP-2.3ALOGPS
logP-11ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)11.38ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count18ChemAxon
Polar Surface Area473.15 Å2ChemAxon
Rotatable Bond Count19ChemAxon
Refractivity211.16 m3·mol-1ChemAxon
Polarizability94.58 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
Not Available
| Biological Properties |
| Cellliar Locations |
Not Available
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB022870
| KNApSAcK ID |
Not Available
| Chemspider ID |
17216167
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB02150
| Metagene Link |
HMDB02150
| METLIN ID |
Not Available
| PubChem Compound |
22833585
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: K-Ras-IN-1
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- Kunz C, Rudloff S, Hintelmann A, Pohlentz G, Egge H: High-pH anion-exchange chromatography with pulsed amperometric detection and molar response factors of human milk oligosaccharides. J Chromatogr B Biomed Appl. 1996 Oct 25;685(2):211-21. [PubMed:8953162 ]
|
PMID: 11588122