Structure Database (LMSD)

Common Name
8-Hydroxyapigenin 8-(6''-E-p-coumaroylglucoside)
Systematic Name
Synonyms
LM ID
LMPK12111353
Formula
C30H26O13
Exact Mass
Calculate m/z
594.137345
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)
RZNNHUSPGXVDFH-AOBNGKFQSA-N
InChi (Click to copy)
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-23(36)40-13-22-25(37)26(38)27(39)30(42-22)43-28-20(35)11-18(33)24-19(34)12-21(41-29(24)28)15-4-8-17(32)9-5-15/h1-12,22,25-27,30-33,35,37-39H,13H2/b10-3+/t22-,25-,26+,27-,30+/m1/s1
SMILES (Click to copy)
C1(O)C(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)=C2OC(C3C=CC(O)=CC=3)=CC(=O)C2=C(O)C=1

Other Databases

METABOLOMICS ID
FL3FFAGS0015
PubChem CID
101429503

Calculated Physicochemical Properties

Heavy Atoms 43
Rings 5
Aromatic Rings 4
Rotatable Bonds 8
Van der Waals Molecular Volume 502.11
Topological Polar Surface Area 218.65
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 13
logP 4.34
Molar Refractivity 151.48

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Created at
-
Updated at
4th Jan 2022