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14034-70-9 molecular structure
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bis(cyclohexanamine); {[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid

ChemBase ID: 153161
Molecular Formular: C18H39N2O9P
Molecular Mass: 458.484021
Monoisotopic Mass: 458.23931747
SMILES and InChIs

SMILES:
C1CCC(CC1)N.C1CCC(CC1)N.C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(O)O)O)O)O)O
Canonical SMILES:
NC1CCCCC1.NC1CCCCC1.OC[C@H]1O[C@@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/2C6H13N.C6H13O9P/c2*7-6-4-2-1-3-5-6;7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2*6H,1-5,7H2;2-10H,1H2,(H2,11,12,13)/t;;2-,3-,4+,5-,6+/m..1/s1
InChIKey:
YBPDNWXTAIIEAM-LCFXSEKVSA-N

Cite this record

CBID:153161 http://www.chembase.cn/molecule-153161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(cyclohexanamine); {[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
IUPAC Traditional name
bis(cyclohexylamine) β-D-glucose 1-phosphate
Synonyms
β-D-Glucose 1-phosphate bis(cyclohexylammonium) salt
CAS Number
14034-70-9
MDL Number
MFCD00069780
PubChem SID
162247301
PubChem CID
71311601

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G7920 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311601 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1553719  H Acceptors
H Donor LogD (pH = 5.5) -5.503452 
LogD (pH = 7.4) -6.614425  Log P -3.0561051 
Molar Refractivity 46.7963 cm3 Polarizability 19.793747 Å3
Polar Surface Area 156.91 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Impurities
α-D-Glucose 1-phosphate, essentially free expand Show data source
Empirical Formula (Hill Notation)
C6H13O9P · 2C6H13N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G7920 external link
Biochem/physiol Actions
β-D-Glucose 1-phosphate is a substrate for β-phosphoglucomutase, which converts it to β-glucose 6-phosphate by forming β-glucose 1,6-diphosphate as an intermediate.1,2 β-Phosphoglucomutase is utilized in both the maltose and trehalose catabolic pathways of lactic acid bacteria, generating β-D-glucose 1-phosphate as a metabolite.3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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