Home > Compound List > Compound details
104154-10-1 molecular structure
click picture or here to close

6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid

ChemBase ID: 91936
Molecular Formular: C12H23NO6
Molecular Mass: 277.31412
Monoisotopic Mass: 277.15253746
SMILES and InChIs

SMILES:
OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)CN1CCCCCC(=O)O
Canonical SMILES:
OC[C@H]1N(CCCCCC(=O)O)C[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C12H23NO6/c14-7-8-11(18)12(19)9(15)6-13(8)5-3-1-2-4-10(16)17/h8-9,11-12,14-15,18-19H,1-7H2,(H,16,17)/t8-,9-,11-,12-/m1/s1
InChIKey:
KTNVTDIFZTZBJY-CNVPUSNMSA-N

Cite this record

CBID:91936 http://www.chembase.cn/molecule-91936.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
IUPAC Traditional name
6-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexanoic acid
Synonyms
N-5-Carboxypentyl-deoxymannojirimycin
[2R-(2α,3β,4α,5α)]3,4,5-trihydroxy-2-(hydroxymethyl)-1-piperidinehexanoic Acid
CAS Number
104154-10-1
MDL Number
MFCD01320382
PubChem SID
162078634
PubChem CID
49759910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 49759910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.932996  H Acceptors
H Donor LogD (pH = 5.5) -4.3429475 
LogD (pH = 7.4) -4.3677692  Log P -4.3373756 
Molar Refractivity 66.6101 cm3 Polarizability 26.771713 Å3
Polar Surface Area 121.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Hot Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
160-165°C expand Show data source
162-165°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific TRC TRC
Apollo Scientific Ltd - OR8115T external link
Ligand used for the preparation of an affinity resin specific for Mang mannosidase, an enzyme involved in the post-translational processing of N-linked glycoprotein.
Toronto Research Chemicals - C181150 external link
Ligand used for the preparation of an affinity resin specific for Man9 mannosidase, an enzyme involved in the post-translational processing of N-linked glycoprotein (Man)9(GlcNAc)2.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Schweden, J., et al.: Eur. J. Biochem., 157, 563 (1986)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle