Structure Database (LMSD)

HO O HO HO O O HO OH O OH OH O O HO OH O O HO
Common Name
Isovitexin 4'-O-glucoside 2''-O-(E)-ferulate
Systematic Name
Synonyms
LM ID
LMPK12110304
Formula
C37H38O18
Exact Mass
Calculate m/z
770.20582
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)
RCKBGYPJUBEDCP-ZPQKFVBASA-N
InChi (Click to copy)
InChI=1S/C37H38O18/c1-50-22-10-15(2-8-18(22)40)3-9-26(43)55-36-33(48)30(45)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(7-5-16)51-37-34(49)32(47)29(44)25(14-39)54-37/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[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1C1=C(O)C2C(=O)C=C(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)OC=2C=C1O)(/C=C/C1C=CC(O)=C(OC)C=1)=O

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL3FAADS0019
PubChem CID
44257760

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 3.59
Molar Refractivity 191.63

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Created at
-
Updated at
7th Oct 2021