Structure Database (LMSD)

Common Name
(-)-Amurensisin
Systematic Name
2-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-4,8,9,10-tetrahydroxy-6H-Dibenzo[b,d]pyran-6-one
Synonyms
LM ID
LMPK12020075
Formula
C22H16O10
Exact Mass
Calculate m/z
440.07435
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/
Vitis amurensis (#103351)
Magnoliopsida (#3398)
Procyanidins from the seeds of Vitis amurensis,
Phytochemistry, 2000

String Representations

InChiKey (Click to copy)
MLLKYCCCVKMSMP-FOIQADDNSA-N
InChi (Click to copy)
InChI=1S/C22H16O10/c23-8-3-12(24)9-5-15(27)20(31-16(9)4-8)7-1-10-17-11(6-13(25)18(28)19(17)29)22(30)32-21(10)14(26)2-7/h1-4,6,15,20,23-29H,5H2/t15-,20-/m1/s1
SMILES (Click to copy)
C12C(=O)OC3=C(O)C=C([C@@H]4[C@H](O)CC5C(O)=CC(O)=CC=5O4)C=C3C=1C(O)=C(O)C(O)=C2

Other Databases

METABOLOMICS ID
FL63ACNC0006
PubChem CID
44257099

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 5
Aromatic Rings 4
Rotatable Bonds 1
Van der Waals Molecular Volume 345.26
Topological Polar Surface Area 183.12
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 10
logP 3.40
Molar Refractivity 110.12

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Created at
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Updated at
16th Apr 2025