Structure Database (LMSD)

Systematic Name
5,7,4'-Trihydroxyflavanone 7-O-arabinosylglucoside
Synonyms
LM ID
LMPK12140249
Formula
C26H30O14
Exact Mass
Calculate m/z
566.16356
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)
RDZXIOLHICKFEI-PGUNIBAKSA-N
InChi (Click to copy)
InChI=1S/C26H30O14/c27-11-3-1-10(2-4-11)16-7-14(29)19-13(28)5-12(6-17(19)39-16)38-26-24(35)22(33)21(32)18(40-26)9-37-25-23(34)20(31)15(30)8-36-25/h1-6,15-16,18,20-28,30-35H,7-9H2/t15-,16?,18+,20-,21+,22-,23+,24+,25-,26+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O2)=CC2OC(C3C=CC(O)=CC=3)CC(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL2FAAGS0015
PubChem CID
42607913

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 5
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 479.34
Topological Polar Surface Area 231.27
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 14
logP 1.59
Molar Refractivity 135.14

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Created at
-
Updated at
26th Oct 2021