Structure Database (LMSD)

Common Name
Rhamnazin 3-(6''-acetylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12112635
Formula
C25H26O13
Exact Mass
Calculate m/z
534.137345
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
WKUPABLMUDSFFT-YZQASPGFSA-N
InChi (Click to copy)
InChI=1S/C25H26O13/c1-10(26)35-9-17-19(29)21(31)22(32)25(37-17)38-24-20(30)18-14(28)7-12(33-2)8-16(18)36-23(24)11-4-5-13(27)15(6-11)34-3/h4-8,17,19,21-22,25,27-29,31-32H,9H2,1-3H3/t17-,19-,21+,22-,25+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(OC)C(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(C)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCDGL0003
PubChem CID
44259613

Calculated Physicochemical Properties

Heavy Atoms 38
Rings 4
Aromatic Rings 3
Rotatable Bonds 8
Van der Waals Molecular Volume 449.43
Topological Polar Surface Area 196.65
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 13
logP 3.25
Molar Refractivity 131.45

Admin

Created at
-
Updated at
23rd Dec 2021