Structure Database (LMSD)

OH OH O HO HO O OH HO OH O O O OH O HO HO HO O
Common Name
Isovitexin 7-O-xyloside 2''-O-arabinoside
Systematic Name
Synonyms
LM ID
LMPK12110319
Formula
C31H36O18
Exact Mass
Calculate m/z
696.19017
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

String Representations

InChiKey (Click to copy)
HCYGJWWAIIJCRR-PJUFZTLOSA-N
InChi (Click to copy)
InChI=1S/C31H36O18/c32-7-18-23(39)25(41)29(49-31-27(43)22(38)14(36)9-45-31)28(47-18)20-17(48-30-26(42)21(37)13(35)8-44-30)6-16-19(24(20)40)12(34)5-15(46-16)10-1-3-11(33)4-2-10/h1-6,13-14,18,21-23,25-33,35-43H,7-9H2/t13-,14+,18-,21+,22+,23-,25+,26-,27-,28+,29-,30+,31+/m1/s1
SMILES (Click to copy)
C1(C2C=CC(O)=CC=2)=CC(=O)C2C(O)=C([C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)CO4)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)=CC=2O1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FAADS0035
PubChem CID
102076716

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 6
Aromatic Rings 3
Rotatable Bonds 7
Van der Waals Molecular Volume 575.10
Topological Polar Surface Area 305.10
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 18
logP 1.86
Molar Refractivity 166.71

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Created at
-
Updated at
7th Oct 2021