Structure Database (LMSD)

Common Name
Anastatin A
Systematic Name
(2S)-2,3-Dihydro-5,7,8-trihydroxy-2-(4-hydroxyphenyl)-4H-Benzofuro[3,2-g]-1-benzopyran-4-one
Synonyms
LM ID
LMPK12140273
Formula
C21H14O7
Exact Mass
Calculate m/z
378.073955
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavanones [PK1214]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
DBSPNTHFWOUQFX-HNNXBMFYSA-N
InChi (Click to copy)
InChI=1S/C21H14O7/c22-10-3-1-9(2-4-10)15-7-14(25)20-18(27-15)8-17-19(21(20)26)11-5-12(23)13(24)6-16(11)28-17/h1-6,8,15,22-24,26H,7H2/t15-/m0/s1
SMILES (Click to copy)
C12C(O)=C3C4C=C(O)C(O)=CC=4OC3=CC=1O[C@H](C1C=CC(O)=CC=1)CC2=O

Other Databases

CHEBI ID
187746
METABOLOMICS ID
FL2FAANF0011
PubChem CID
10134240

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 312.49
Topological Polar Surface Area 120.59
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 3.99
Molar Refractivity 97.37

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Updated at
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