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3681-93-4 molecular structure
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5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one

ChemBase ID: 130161
Molecular Formular: C21H20O10
Molecular Mass: 432.3775
Monoisotopic Mass: 432.10564684
SMILES and InChIs

SMILES:
O=c1cc(oc2c(c(O)cc(O)c12)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)c1ccc(O)cc1
Canonical SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O
InChI:
InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
InChIKey:
SGEWCQFRYRRZDC-VPRICQMDSA-N

Cite this record

CBID:130161 http://www.chembase.cn/molecule-130161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
IUPAC Traditional name
vitexin
Synonyms
Vitexin
Apigenin-8-C-glucoside
Vitexin
牡荆素
CAS Number
3681-93-4
EC Number
222-963-8
MDL Number
MFCD00017456
Beilstein Number
67796
PubChem SID
162224445
24872951
PubChem CID
5280441
CHEBI ID
16954
CHEMBL
487417
Chemspider ID
4444098
Wikipedia Title
Vitexin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.172757  H Acceptors 10 
H Donor LogD (pH = 5.5) -0.13382253 
LogD (pH = 7.4) -1.3450572  Log P -0.050631773 
Molar Refractivity 106.0322 cm3 Polarizability 40.765343 Å3
Polar Surface Area 177.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Light yellow powder expand Show data source
Yellow powder expand Show data source
Melting Point
203–204 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95.0% (HPLC) expand Show data source
97.0 expand Show data source
Grade
analytical standard expand Show data source
Empirical Formula (Hill Notation)
C21H20O10 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 49513 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 49513.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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