Structure Database (LMSD)

Common Name
Anastatin B
Systematic Name
(2S)-2,3-Dihydro-5,9,10-trihydroxy-2-(4-hydroxyphenyl)-4H-benzofuro[2,3-h]-1-benzopyran-4-one
Synonyms
LM ID
LMPK12140274
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)
ZXWMKYBQWBZFAK-INIZCTEOSA-N
InChi (Click to copy)
InChI=1S/C21H14O7/c22-10-3-1-9(2-4-10)16-7-14(25)20-15(26)8-18-19(21(20)28-16)11-5-12(23)13(24)6-17(11)27-18/h1-6,8,16,22-24,26H,7H2/t16-/m0/s1
SMILES (Click to copy)
C12C(O)=CC3OC4C=C(O)C(O)=CC=4C=3C=1O[C@H](C1C=CC(O)=CC=1)CC2=O

Other Databases

METABOLOMICS ID
FL2FAANF0012
PubChem CID
10407286

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 5
Aromatic Rings 4
Rotatable Bonds 1
Van der Waals Molecular Volume 301.59
Topological Polar Surface Area 122.43
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 7
logP 4.11
Molar Refractivity 99.14

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Updated at
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