Structure Database (LMSD)

Common Name
Rhamnetin 3,3',4'-triglucoside
Systematic Name
Synonyms
LM ID
LMPK12112610
Formula
C34H42O22
Exact Mass
Calculate m/z
802.21678
Status
Curated
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)
HFRTYTQYRCHGFE-JVZAQKPVSA-N
InChi (Click to copy)
InChI=1S/C34H42O22/c1-49-11-5-12(38)19-15(6-11)50-30(31(23(19)42)56-34-29(48)26(45)22(41)18(9-37)55-34)10-2-3-13(51-32-27(46)24(43)20(39)16(7-35)53-32)14(4-10)52-33-28(47)25(44)21(40)17(8-36)54-33/h2-6,16-18,20-22,24-29,32-41,43-48H,7-9H2,1H3/t16-,17-,18-,20-,21-,22-,24+,25+,26+,27-,28-,29-,32-,33-,34+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)C(O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCCGL0004
PubChem CID
44259589

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 6
Aromatic Rings 3
Rotatable Bonds 11
Van der Waals Molecular Volume 662.16
Topological Polar Surface Area 364.02
Hydrogen Bond Donors 13
Hydrogen Bond Acceptors 22
logP 0.76
Molar Refractivity 188.58

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Created at
-
Updated at
15th Nov 2021