Structure Database (LMSD)

Common Name
Crombenin
Systematic Name
4,4?,6,6?,7?-pentahydroxyisochroman-3?-spiro-2-coumaran-3-one
Synonyms
  • 1',4'-Dihydro-4,4',6,6',7'-pentahydroxyspiro[benzofuran-2 (3H),3'-[3H-2]benzopyran]-3-one
LM ID
LMPK12130077
Formula
C16H12O8
Exact Mass
Calculate m/z
332.05322
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Aurone flavonoids [PK1213]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/
Acacia (#3808)
Magnoliopsida (#3398)
Structure and synthesis of crombenin, a natural spirocoumaranone,
J Chem Soc, Chem Commun, 1972

String Representations

InChiKey (Click to copy)
AZXDUXHNBXWISJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H12O8/c17-7-2-11(20)13-12(3-7)24-16(15(13)22)14(21)8-4-10(19)9(18)1-6(8)5-23-16/h1-4,14,17-21H,5H2
SMILES (Click to copy)
C12C(=O)C3(OCC4C=C(O)C(O)=CC=4C3O)OC=1C=C(O)C=C2O

Other Databases

CHEBI ID
196356
METABOLOMICS ID
FL1BUNNS0001
PubChem CID
42607794

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 2
Rotatable Bonds 0
Van der Waals Molecular Volume 265.96
Topological Polar Surface Area 140.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 1.33
Molar Refractivity 77.49

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Created at
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Updated at
12th Aug 2026