Structure Database (LMSD)

Common Name
Matteucinol 7-O-beta-D-apiofuranosyl(1->6)-beta-D-glucopyranoside
Systematic Name
5,7-Dihydroxy-4'-methoxy-6,8-di-C-methylflavanone 7-O-β-D-apiofuranosyl-(1->6)-β-D-glucopyranoside
Synonyms
LM ID
LMPK12140329
Formula
C29H36O14
Exact Mass
Calculate m/z
608.21051
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)
SBEVOVWWSQLCJK-JOFSYXLSSA-N
InChi (Click to copy)
InChI=1S/C29H36O14/c1-12-20(32)19-16(31)8-17(14-4-6-15(38-3)7-5-14)41-25(19)13(2)24(12)43-27-23(35)22(34)21(33)18(42-27)9-39-28-26(36)29(37,10-30)11-40-28/h4-7,17-18,21-23,26-28,30,32-37H,8-11H2,1-3H3/t17-,18+,21+,22-,23+,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@](CO)(O)CO3)O2)C(C)=C(O)C2C(=O)C[C@@H](C3C=CC(OC)=CC=3)OC=2C=1C

Other Databases

METABOLOMICS ID
FL2FABGM0002
PubChem CID
637072

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 2
Rotatable Bonds 8
Van der Waals Molecular Volume 531.24
Topological Polar Surface Area 220.27
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 2.51
Molar Refractivity 149.50

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Created at
-
Updated at
26th Oct 2021