Structure Database (LMSD)

HO HO HO HO OH O HO HO O O HO HO HO O O O O O O
Systematic Name
7,4'-Dihydroxy-5-methoxyflavanone 7-neohesperidoside-4'-glucoside
Synonyms
LM ID
LMPK12140540
Formula
C34H44O19
Exact Mass
Calculate m/z
756.247685
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

String Representations

InChiKey (Click to copy)
CXVYODRYHCJCCK-RSWPQMAASA-N
InChi (Click to copy)
InChI=1S/C34H44O19/c1-12-23(38)26(41)29(44)32(47-12)53-31-28(43)25(40)21(11-36)52-34(31)49-15-7-18(46-2)22-16(37)9-17(50-19(22)8-15)13-3-5-14(6-4-13)48-33-30(45)27(42)24(39)20(10-35)51-33/h3-8,12,17,20-21,23-36,38-45H,9-11H2,1-2H3/t12-,17?,20+,21+,23-,24+,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O2)C=C(OC)C2C(=O)CC(C3C=CC(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)OC=2C=1

References

Taxonomy Information

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

Other Databases

METABOLOMICS ID
FL2FBAGS0003
PubChem CID
42608058

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 649.33
Topological Polar Surface Area 301.49
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 1.48
Molar Refractivity 180.42

Admin

Created at
-
Updated at
26th Oct 2021