Structure Database (LMSD)

Common Name
5-O-Methyleriodictyol 7-glucosyl-(1->4)-galactoside
Systematic Name
7,3',4'-Trihydroxy-5-methoxyflavanone 7-O-β-D-glucopyranosyl- (1-4) -O-β-D-galactopyranoside
Synonyms
LM ID
LMPK12140560
Formula
C28H34O16
Exact Mass
Calculate m/z
626.18469
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)
CEJOKNKJINIMGF-VPINSFGDSA-N
InChi (Click to copy)
InChI=1S/C28H34O16/c1-39-16-5-11(6-17-20(16)14(33)7-15(41-17)10-2-3-12(31)13(32)4-10)40-27-25(38)23(36)26(19(9-30)43-27)44-28-24(37)22(35)21(34)18(8-29)42-28/h2-6,15,18-19,21-32,34-38H,7-9H2,1H3/t15?,18-,19-,21-,22+,23-,24-,25-,26+,27-,28+/m1/s1
SMILES (Click to copy)
C1C(O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)[C@@H](CO)O2)=CC2OC(C3C=C(O)C(O)=CC=3)CC(=O)C=2C=1OC

Other Databases

HMDB ID
HMDB0040470
CHEBI ID
186367
METABOLOMICS ID
FL2FBCGS0002
PubChem CID
102154436

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 531.52
Topological Polar Surface Area 260.73
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 16
logP 1.25
Molar Refractivity 148.21

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Created at
-
Updated at
17th Jun 2024