Structure Database (LMSD)

Common Name
Homobutein 4-glucoside
Systematic Name
Synonyms
LM ID
LMPK12120104
Formula
C22H24O10
Exact Mass
Calculate m/z
448.13695
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Chalcones and dihydrochalcones [PK1212]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GGEYANQDEGRTLH-MTZONIEDSA-N
InChi (Click to copy)
InChI=1S/C22H24O10/c1-30-17-8-11(2-6-14(25)13-5-4-12(24)9-15(13)26)3-7-16(17)31-22-21(29)20(28)19(27)18(10-23)32-22/h2-9,18-24,26-29H,10H2,1H3/b6-2+/t18-,19-,20+,21-,22-/m1/s1
SMILES (Click to copy)
C1(O)C=CC(C(=O)/C=C/C2C=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(OC)C=2)=C(O)C=1

Other Databases

METABOLOMICS ID
FL1C1CGS0004
PubChem CID
42607545

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 2
Rotatable Bonds 7
Van der Waals Molecular Volume 397.06
Topological Polar Surface Area 168.21
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 1.90
Molar Refractivity 113.58

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Updated at
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