Structure Database (LMSD)

Common Name
Dryopteric acid
Systematic Name
Synonyms
LM ID
LMPK12020078
Formula
C17H16O8
Exact Mass
Calculate m/z
348.08452
Status
Active
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/

String Representations

InChiKey (Click to copy)
SBSHGFDVQPIUCS-SZQIBGDISA-N
InChi (Click to copy)
InChI=1S/C17H16O8/c18-8-4-12(21)15-9(6-14(22)23)16(24)17(25-13(15)5-8)7-1-2-10(19)11(20)3-7/h1-5,9,16-21,24H,6H2,(H,22,23)/t9-,16+,17+/m0/s1
SMILES (Click to copy)
C1C2O[C@H](C3C=C(O)C(O)=CC=3)[C@H](O)[C@@H](CC(O)=O)C=2C(O)=CC=1O

Other Databases

CHEBI ID
178336
METABOLOMICS ID
FL63ACNM0001
PubChem CID
11393902

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 295.62
Topological Polar Surface Area 149.75
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 8
logP 1.85
Molar Refractivity 84.42

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Updated at
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