Structure Database (LMSD)

Systematic Name
9,10-Dihydro-10-(4-hydroxyphenyl)-pyrano[2,3-h]epicatechin-8-one
Synonyms
LM ID
LMPK12020082
Formula
C24H20O8
Exact Mass
Calculate m/z
436.11582
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]
Flavans, Flavanols and Leucoanthocyanidins [PK1202]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
NHAIWTJLRMSZKP-LEDSTXDGSA-N
InChi (Click to copy)
InChI=1S/C24H20O8/c25-13-4-1-11(2-5-13)14-9-21(30)31-20-10-17(27)15-8-19(29)23(32-24(15)22(14)20)12-3-6-16(26)18(28)7-12/h1-7,10,14,19,23,25-29H,8-9H2/t14-,19+,23+/m0/s1
SMILES (Click to copy)
C12OC(=O)C[C@@H](C3C=CC(O)=CC=3)C=1C1O[C@H](C3C=CC(O)=C(O)C=3)[C@H](O)CC=1C(O)=C2

Other Databases

CHEBI ID
168028
METABOLOMICS ID
FL63ACNN0003
PubChem CID
44257102

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 373.18
Topological Polar Surface Area 140.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 3.27
Molar Refractivity 111.67

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Updated at
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