Structure Database (LMSD)

Common Name
Sisafolin
Systematic Name
5,4'-Dihydroxy-7,2'-dimethoxy-6-formyl-4-phenylcoumarin
Synonyms
LM ID
LMPK12100036
Formula
C18H14O7
Exact Mass
Calculate m/z
342.073955
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Neoflavonoids [PK1210]

References

Taxonomy Information

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

String Representations

InChiKey (Click to copy)
ZXKVXOALVPANGD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C18H14O7/c1-23-13-5-9(20)3-4-10(13)11-6-16(21)25-15-7-14(24-2)12(8-19)18(22)17(11)15/h3-8,20,22H,1-2H3
SMILES (Click to copy)
C1(OC)C(C=O)=C(O)C2C(C3C(OC)=CC(O)=CC=3)=CC(=O)OC=2C=1

Other Databases

METABOLOMICS ID
FLNAALNM0001
PubChem CID
44257545

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 3
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 287.95
Topological Polar Surface Area 106.20
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.60
Molar Refractivity 89.85

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Updated at
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