Structure Database (LMSD)

Common Name
Dalbergin
Systematic Name
Synonyms
LM ID
LMPK12100003
Formula
C16H12O4
Exact Mass
Calculate m/z
268.07356
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
AZELSOYQOIUPBZ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O4/c1-19-15-9-14-12(7-13(15)17)11(8-16(18)20-14)10-5-3-2-4-6-10/h2-9,17H,1H3
SMILES (Click to copy)
C12C=C(OC)C(O)=CC=1C(C1C=CC=CC=1)=CC(=O)O2

Other Databases

KEGG ID
C10414
CHEBI ID
4308
PubChem CID
442768

Calculated Physicochemical Properties

Heavy Atoms 20
Rings 3
Aromatic Rings 3
Rotatable Bonds 2
Van der Waals Molecular Volume 229.62
Topological Polar Surface Area 59.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 4.07
Molar Refractivity 76.24

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Updated at
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