Home > Compound List > Compound details
95079-19-9 molecular structure
click picture or here to close

7-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-phenoxazin-3-one

ChemBase ID: 177407
Molecular Formular: C18H17NO8
Molecular Mass: 375.32948
Monoisotopic Mass: 375.09541651
SMILES and InChIs

SMILES:
c1cc(cc2c1nc1c(o2)cc(=O)cc1)O[C@@H]1OC([C@@H]([C@@H](C1O)O)O)CO
Canonical SMILES:
OCC1O[C@@H](Oc2ccc3c(c2)oc2c(n3)ccc(=O)c2)C([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C18H17NO8/c20-7-14-15(22)16(23)17(24)18(27-14)25-9-2-4-11-13(6-9)26-12-5-8(21)1-3-10(12)19-11/h1-6,14-18,20,22-24H,7H2/t14?,15-,16-,17?,18+/m0/s1
InChIKey:
QULZFZMEBOATFS-HBWZYELFSA-N

Cite this record

CBID:177407 http://www.chembase.cn/molecule-177407.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3H-phenoxazin-3-one
IUPAC Traditional name
7-{[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxazin-3-one
Synonyms
7-(β-D-Galactopyranosyloxy)-3H-phenoxazin-3-one
Resorufin β-D-Galactopyranoside
CAS Number
95079-19-9
PubChem SID
164233317
PubChem CID
71752000

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC R146510 external link Add to cart
PubChem 71752000 external link
Data Source Data ID Price
TRC
R146510 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752000 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.20014  H Acceptors
H Donor LogD (pH = 5.5) -0.4938789 
LogD (pH = 7.4) -0.49388558  Log P -0.4938787 
Molar Refractivity 94.069 cm3 Polarizability 35.23762 Å3
Polar Surface Area 138.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - R146510 external link
β-D-Galactopyranoside is a metabolite of Resorufin (R146500) used as substrate for Escherichia coli β-Galactosidase.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chen, D., et al.: Nucleic Acids Res., 20, 4873 (19920, Shoemaker, G., et al.: Biochemistry, 42, 1707 (2003)
  • • Craig, D., et al.: Biochem. Cell Biol., 88, 451 (2003)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle