Structure Database (LMSD)

Systematic Name
4'-O-Methylneobavaisoflavone 7-O-(2''-p-coumaroylglucoside)
Synonyms
LM ID
LMPK12050012
Formula
Exact Mass
Calculate m/z
644.225765
Status
Active

Classification

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZJTGUFCATXASHE-XLTJWZCXSA-N
InChi (Click to copy)
InChI=1S/C36H36O11/c1-20(2)4-8-23-16-22(9-14-28(23)43-3)27-19-44-29-17-25(12-13-26(29)32(27)40)45-36-35(34(42)33(41)30(18-37)46-36)47-31(39)15-7-21-5-10-24(38)11-6-21/h4-7,9-17,19,30,33-38,41-42H,8,18H2,1-3H3/b15-7+/t30-,33-,34+,35-,36-/m1/s1
SMILES (Click to copy)
O([C@H]1[C@H](OC(/C=C/C2C=CC(O)=CC=2)=O)[C@@H](O)[C@H](O)[C@@H](CO)O1)C1C=CC2C(=O)C(C3C=C(C/C=C(/C)\C)C(OC)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 47
Rings 5
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 585.69
Topological Polar Surface Area 167.19
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 11
logP 6.74
Molar Refractivity 176.17

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Created at
-
Updated at
19th Oct 2021