Structure Database (LMSD)

Common Name
Herbacetin 7-methyl ether 3-(2''-(E)-feruloylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12113142
Formula
C32H30O15
Exact Mass
Calculate m/z
654.158475
Status
Active
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)
ZRJRMZVLTQXGBI-VDNSIIFUSA-N
InChi (Click to copy)
InChI=1S/C32H30O15/c1-42-19-11-14(3-9-17(19)35)4-10-22(37)45-31-27(41)24(38)21(13-33)44-32(31)47-30-26(40)23-18(36)12-20(43-2)25(39)29(23)46-28(30)15-5-7-16(34)8-6-15/h3-12,21,24,27,31-36,38-39,41H,13H2,1-2H3/b10-4+/t21-,24-,27+,31-,32+/m1/s1
SMILES (Click to copy)
C1C=C(O)C=CC=1C1=C(O[C@H]2[C@H](OC(/C=C/C3C=CC(O)=C(OC)C=3)=O)[C@@H](O)[C@H](O)[C@@H](CO)O2)C(=O)C2C(O)=CC(OC)=C(O)C=2O1

Other Databases

METABOLOMICS ID
FL5FFAGS0028
PubChem CID
101701428

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 4
Rotatable Bonds 10
Van der Waals Molecular Volume 554.29
Topological Polar Surface Area 237.11
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 4.36
Molar Refractivity 164.59

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Created at
-
Updated at
29th Nov 2021