Structure Database (LMSD)

Common Name
Isovitexin 2''-O-(6'''-feruloyl)glucoside
Systematic Name
Synonyms
LM ID
LMPK12110272
Formula
C37H38O18
Exact Mass
Calculate m/z
770.20582
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
VJSPPRJRRDZQLT-OZOZPFFLSA-N
InChi (Click to copy)
InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)51-14-25-30(45)32(47)34(49)37(54-25)55-36-33(48)29(44)24(13-38)53-35(36)28-20(42)12-23-27(31(28)46)19(41)11-21(52-23)16-4-6-17(39)7-5-16/h2-12,24-25,29-30,32-40,42,44-49H,13-14H2,1H3/b9-3+/t24-,25-,29-,30-,32+,33+,34-,35+,36-,37+/m1/s1
SMILES (Click to copy)
C(=O)(OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C3C(=O)C=C(C4C=CC(O)=CC=4)OC=3C=C2O)O1)/C=C/C1C=CC(O)=C(OC)C=1

Other Databases

METABOLOMICS ID
FL3FAACS0082
PubChem CID
100952217

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 654.80
Topological Polar Surface Area 299.87
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 18
logP 3.94
Molar Refractivity 191.53

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Created at
-
Updated at
7th Oct 2021