Structure Database (LMSD)

Common Name
Isorhamnetin 3-(6'''-p-coumaroylglucosyl)-(1->2)-rhamnoside
Systematic Name
Synonyms
  • Quercetin 3'-methyl ether 3-(6'''-p-coumaroylglucosyl)-(1->2)-rhamnoside
LM ID
LMPK12112385
Formula
C37H38O18
Exact Mass
Calculate m/z
770.205821
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View NP-MRD ID(NMR) spectrum

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)
NACZCQPMPCWDEE-APOKSGMJSA-N
InChi (Click to copy)
InChI=1S/C37H38O18/c1-15-27(43)31(47)35(55-36-32(48)30(46)28(44)24(53-36)14-50-25(42)10-5-16-3-7-18(38)8-4-16)37(51-15)54-34-29(45)26-21(41)12-19(39)13-23(26)52-33(34)17-6-9-20(40)22(11-17)49-2/h3-13,15,24,27-28,30-32,35-41,43-44,46-48H,14H2,1-2H3/b10-5+/t15-,24+,27-,28+,30-,31+,32+,35+,36-,37-/m0/s1
SMILES (Click to copy)
C1C=C(O)C(OC)=CC=1C1=C(O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=CC=4)=O)O3)[C@H](O)[C@@H](O)[C@H](C)O2)C(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

CHEBI ID
66097
METABOLOMICS ID
FL5FADGS0028
PubChem CID
11018161

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 6
Aromatic Rings 4
Rotatable Bonds 11
Van der Waals Molecular Volume 654.80
Topological Polar Surface Area 288.87
Hydrogen Bond Donors 9
Hydrogen Bond Acceptors 18
logP 4.63
Molar Refractivity 191.82

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Created at
-
Updated at
3rd Jan 2022