Structure Database (LMSD)

Common Name
Elephantorrhizol
Systematic Name
(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,6,7,8-pentol
Synonyms
LM ID
LMPK12020151
Formula
C15H14O8
Exact Mass
Calculate m/z
322.06887
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

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/
Elephantorrhiza goetzei (#992692)
Magnoliopsida (#3398)
A new flavan from Elephantorrhiza goetzei,
Fitoterapia, 1999

String Representations

InChiKey (Click to copy)
PONGJRZSHJPTOF-LKFCYVNXSA-N
InChi (Click to copy)
InChI=1S/C15H14O8/c16-7-2-1-5(3-8(7)17)14-9(18)4-6-10(19)11(20)12(21)13(22)15(6)23-14/h1-3,9,14,16-22H,4H2/t9-,14+/m0/s1
SMILES (Click to copy)
C12C[C@H](O)[C@@H](C3C=C(O)C(O)=CC=3)OC=1C(O)=C(O)C(O)=C2O

Other Databases

CHEBI ID
186350
METABOLOMICS ID
FL63GCNS0001
PubChem CID
11988716

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 3
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 263.66
Topological Polar Surface Area 152.91
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 8
logP 1.24
Molar Refractivity 76.46

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Created at
-
Updated at
8th Apr 2025