Structure Database (LMSD)

Common Name
Homoesperetin 7-rutinoside
Systematic Name
5,7-Dihydroxy-3',4'-dimethoxyflavanone 7-rutinoside
Synonyms
LM ID
LMPK12140387
Formula
C29H36O15
Exact Mass
Calculate m/z
624.205425
Status
Curated
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)
GUMSHIGGVOJLBP-FZIAYWRKSA-N
InChi (Click to copy)
InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17?,20+,22-,23+,24+,25-,26+,27+,28+,29+/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]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C=C(O)C2C(=O)CC(C3C=CC(OC)=C(OC)C=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FAFGS0002
PubChem CID
44630374

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 540.03
Topological Polar Surface Area 229.50
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 2.30
Molar Refractivity 151.20

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Created at
-
Updated at
13th Sep 2021