Structure Database (LMSD)

Common Name
7-O-Methyltectorigenin 4'-O-gentiobioside
Systematic Name
Synonyms
LM ID
LMPK12050377
Formula
C29H34O16
Exact Mass
Calculate m/z
638.18469
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Isoflavonoids [PK1205]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
GEVYZCAPWHGAOB-SFMJQTNTSA-N
InChi (Click to copy)
InChI=1S/C29H34O16/c1-39-15-7-14-18(22(34)27(15)40-2)19(31)13(9-41-14)11-3-5-12(6-4-11)43-29-26(38)24(36)21(33)17(45-29)10-42-28-25(37)23(35)20(32)16(8-30)44-28/h3-7,9,16-17,20-21,23-26,28-30,32-38H,8,10H2,1-2H3/t16-,17-,20-,21-,23+,24+,25-,26-,28-,29-/m1/s1
SMILES (Click to copy)
C1(OC)C(OC)=C(O)C2C(=O)C(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO[C@H]5[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O5)O4)=CC=3)=COC=2C=1

Other Databases

METABOLOMICS ID
FLIAEAGS0006
PubChem CID
44257346

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 535.28
Topological Polar Surface Area 251.57
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 16
logP 2.52
Molar Refractivity 155.93

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Created at
-
Updated at
19th Oct 2021