Structure Database (LMSD)

Common Name
Rhamnocitrin 3-rhamninoside
Systematic Name
Synonyms
LM ID
LMPK12112577
Formula
C34H42O19
Exact Mass
Calculate m/z
754.232035
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)
MQMTVWHXCSRCER-YUIHWBQPSA-N
InChi (Click to copy)
InChI=1S/C34H42O19/c1-11-20(37)24(41)26(43)33(49-11)52-30-21(38)12(2)48-32(28(30)45)47-10-18-22(39)25(42)27(44)34(51-18)53-31-23(40)19-16(36)8-15(46-3)9-17(19)50-29(31)13-4-6-14(35)7-5-13/h4-9,11-12,18,20-22,24-28,30,32-39,41-45H,10H2,1-3H3/t11-,12-,18-,20+,21+,22+,24-,25+,26-,27-,28-,30-,32-,33+,34+/m1/s1
SMILES (Click to copy)
C1(OC)=CC2OC(C3C=CC(O)=CC=3)=C(O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO[C@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCAGS0005
PubChem CID
44259559

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 6
Aromatic Rings 3
Rotatable Bonds 9
Van der Waals Molecular Volume 635.79
Topological Polar Surface Area 303.33
Hydrogen Bond Donors 10
Hydrogen Bond Acceptors 19
logP 3.24
Molar Refractivity 182.92

Admin

Created at
-
Updated at
3rd Jan 2022