Structure Database (LMSD)

Common Name
2'',6''-Di-O-Acetyl isovitexin
Systematic Name
Synonyms
LM ID
LMPK12110270
Formula
Exact Mass
Calculate m/z
516.12678
Status
Curated


Classification

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
KMFYISKCEINRIB-WIOLZNRFSA-N
InChi (Click to copy)
InChI=1S/C25H24O12/c1-10(26)34-9-18-21(31)23(33)25(35-11(2)27)24(37-18)20-15(30)8-17-19(22(20)32)14(29)7-16(36-17)12-3-5-13(28)6-4-12/h3-8,18,21,23-25,28,30-33H,9H2,1-2H3/t18-,21-,23+,24+,25-/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O3)C(O)=CC=2O1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 438.00
Topological Polar Surface Area 195.26
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 12
logP 3.56
Molar Refractivity 127.38

Admin

Created at
-
Updated at
15th Dec 2021