Structure Database (LMSD)

Common Name
Apigenin 7-(3'',6''-di-p-coumarylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12110380
Formula
C39H32O14
Exact Mass
Calculate m/z
724.17921
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)
LHMKSPOTCLVAKR-AVMIHGAISA-N
InChi (Click to copy)
InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2/b15-5+,16-6+/t32-,36-,37-,38+,39-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](OC(/C=C/C3C=CC(O)=CC=3)=O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)=CC2OC(C3C=CC(O)=CC=3)=CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL3FAAGS0046
PubChem CID
21721971

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 5
Rotatable Bonds 12
Van der Waals Molecular Volume 630.14
Topological Polar Surface Area 224.72
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 6.61
Molar Refractivity 190.83

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Created at
-
Updated at
29th Nov 2021