Structure Database (LMSD)

Common Name
3'-Deoxydryopteric acid
Systematic Name
(2R,4S)-3,4-Dihydro-2α-(4-hydroxyphenyl)-3α,5,7-trihydroxy-2H-1-benzopyran-4-acetic acid
Synonyms
LM ID
LMPK12020034
Formula
C17H16O7
Exact Mass
Calculate m/z
332.089605
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/
Selliguea feei (#194882)
Polypodiopsida (#241806)
Flavonoids and a proanthocyanidin from rhizomes of Selliguea feei,
Phytochemistry, 1994

String Representations

InChiKey (Click to copy)
FCSOHSUDNFXNPU-YMRXKLBXSA-N
InChi (Click to copy)
InChI=1S/C17H16O7/c18-9-3-1-8(2-4-9)17-16(23)11(7-14(21)22)15-12(20)5-10(19)6-13(15)24-17/h1-6,11,16-20,23H,7H2,(H,21,22)/t11-,16+,17+/m0/s1
SMILES (Click to copy)
C1C2O[C@H](C3C=CC(O)=CC=3)[C@H](O)[C@@H](CC(O)=O)C=2C(O)=CC=1O

Other Databases

CHEBI ID
187235
METABOLOMICS ID
FL63AANM0001
PubChem CID
10088118

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 3
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 286.83
Topological Polar Surface Area 129.52
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 7
logP 2.14
Molar Refractivity 82.76

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Created at
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Updated at
1st May 2025