Structure Database (LMSD)

Common Name
Hispidulin 7-(6''-E-p-Coumaroylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111154
Formula
C31H28O13
Exact Mass
Calculate m/z
608.152995
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)
UOZVWIWAQMZYKF-KBVNLYGASA-N
InChi (Click to copy)
InChI=1S/C31H28O13/c1-40-30-22(13-21-25(27(30)37)19(34)12-20(42-21)16-5-9-18(33)10-6-16)43-31-29(39)28(38)26(36)23(44-31)14-41-24(35)11-4-15-2-7-17(32)8-3-15/h2-13,23,26,28-29,31-33,36-39H,14H2,1H3/b11-4+/t23-,26-,28+,29-,31-/m1/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C3C=CC(O)=CC=3)=O)O2)C=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1OC

Other Databases

METABOLOMICS ID
FL3FEAGS0050
PubChem CID
6325343

Calculated Physicochemical Properties

Heavy Atoms 44
Rings 5
Aromatic Rings 4
Rotatable Bonds 9
Van der Waals Molecular Volume 519.41
Topological Polar Surface Area 207.65
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 13
logP 4.65
Molar Refractivity 156.37

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Created at
-
Updated at
5th Jan 2022