Structure Database (LMSD)

Common Name
Isorhamnetin 7-(6''-p-coumarylglucoside)
Systematic Name
Synonyms
  • Buddlenoid B
LM ID
LMPK12112376
Formula
C31H28O14
Exact Mass
Calculate m/z
624.14791
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)
FSHKRIFUEGZCIN-DPFCLURTSA-N
InChi (Click to copy)
InChI=1S/C31H28O14/c1-41-20-10-15(5-8-18(20)33)30-28(39)26(37)24-19(34)11-17(12-21(24)44-30)43-31-29(40)27(38)25(36)22(45-31)13-42-23(35)9-4-14-2-6-16(32)7-3-14/h2-12,22,25,27,29,31-34,36,38-40H,13H2,1H3/b9-4+/t22-,25-,27+,29-,31-/m1/s1
SMILES (Click to copy)
C1=C(/C=C/C(OC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC3C=C(O)C4C(=O)C(O)=C(C5C=C(OC)C(O)=CC=5)OC=4C=3)O2)=O)C=CC(O)=C1

Other Databases

METABOLOMICS ID
FL5FADGS0019
PubChem CID
10484053

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 528.20
Topological Polar Surface Area 227.88
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 14
logP 4.35
Molar Refractivity 158.03

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Created at
-
Updated at
3rd Jan 2022