Structure Database (LMSD)

Systematic Name
4'-Hydroxy-5,7-dimethoxyflavanone 4'-[2-(5-Cinnamoyl)-β-D-apiofuranosyl]glucoside
Synonyms
LM ID
LMPK12140594
Formula
C37H40O15
Exact Mass
Calculate m/z
724.236725
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
HKFNELROGJXSLF-YBZKHDPWSA-N
InChi (Click to copy)
InChI=1S/C37H40O15/c1-45-23-14-26(46-2)30-24(39)16-25(50-27(30)15-23)21-9-11-22(12-10-21)49-35-33(32(42)31(41)28(17-38)51-35)52-36-34(43)37(44,19-48-36)18-47-29(40)13-8-20-6-4-3-5-7-20/h3-15,25,28,31-36,38,41-44H,16-19H2,1-2H3/b13-8+/t25?,28-,31-,32+,33-,34+,35-,36+,37-/m1/s1
SMILES (Click to copy)
C1(OC)C=C(OC)C2C(=O)CC(C3C=CC(O[C@H]4[C@H](O[C@H]5[C@@H]([C@@](COC(/C=C/C6C=CC=CC=6)=O)(CO5)O)O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FDAGS0002
PubChem CID
42608088

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 6
Aromatic Rings 3
Rotatable Bonds 13
Van der Waals Molecular Volume 641.97
Topological Polar Surface Area 215.34
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 15
logP 4.46
Molar Refractivity 184.26

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Created at
-
Updated at
26th Oct 2021