Structure Database (LMSD)

Common Name
Rhamnocitrin 3-isorhamninoside
Systematic Name
Synonyms
LM ID
LMPK12112578
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)
CGNAHCOLJLGPEQ-PAODLKMBSA-N
InChi (Click to copy)
InChI=1S/C34H42O19/c1-11-20(37)23(40)26(43)33(48-11)52-29-12(2)49-32(28(45)25(29)42)47-10-18-21(38)24(41)27(44)34(51-18)53-31-22(39)19-16(36)8-15(46-3)9-17(19)50-30(31)13-4-6-14(35)7-5-13/h4-9,11-12,18,20-21,23-29,32-38,40-45H,10H2,1-3H3/t11-,12-,18+,20-,21-,23+,24-,25-,26+,27+,28+,29-,32+,33-,34-/m0/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](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](C)O4)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FCAGS0006
PubChem CID
5491232

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

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Created at
-
Updated at
3rd Jan 2022