Structure Database (LMSD)

Common Name
Alhagidin
Systematic Name
5,7,3'-Trihydroxy-4'-methoxyflavanone 7-galactosyl-(1->2)-[rhamnosyl-(1->6)]glucoside
Synonyms
LM ID
LMPK12140381
Formula
C34H44O20
Exact Mass
Calculate m/z
772.2426
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)
RYTOQEJVKIKIBZ-FNEWRYSYSA-N
InChi (Click to copy)
InChI=1S/C34H44O20/c1-11-23(39)26(42)29(45)32(49-11)48-10-21-25(41)28(44)31(54-33-30(46)27(43)24(40)20(9-35)52-33)34(53-21)50-13-6-15(37)22-16(38)8-18(51-19(22)7-13)12-3-4-17(47-2)14(36)5-12/h3-7,11,18,20-21,23-37,39-46H,8-10H2,1-2H3/t11-,18?,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](CO)O3)[C@@H](O)[C@H](O)[C@@H](CO[C@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O3)O2)C=C(O)C2C(=O)CC(C3C=CC(OC)=C(O)C=3)OC=2C=1

Other Databases

METABOLOMICS ID
FL2FAEGS0007
PubChem CID
42607984

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 2
Rotatable Bonds 10
Van der Waals Molecular Volume 658.12
Topological Polar Surface Area 321.72
Hydrogen Bond Donors 11
Hydrogen Bond Acceptors 20
logP 1.53
Molar Refractivity 181.99

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Created at
-
Updated at
26th Oct 2021