Structure Database (LMSD)

H H OH O OH O O O
Common Name
6-Demethylsterigmatocystin
Systematic Name
Synonyms
LM ID
LMPK10000002
Formula
C17H10O6
Exact Mass
Calculate m/z
310.04774
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aflatoxins and related substances [PK10]

String Representations

InChiKey (Click to copy)
RQQOEIJLJPCYJR-BWKAKNAASA-N
InChi (Click to copy)
InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H/t7-,17+/m0/s1
SMILES (Click to copy)
C12OC3=C(C(O)=CC=C3)C(=O)C=1C(=CC1O[C@@]3([H])OC=C[C@@]3([H])C2=1)O

References

Other Databases

KEGG ID
C03683
CHEBI ID
18236
PubChem CID
5280620

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 5
Aromatic Rings 3
Rotatable Bonds 0
Van der Waals Molecular Volume 239.78
Topological Polar Surface Area 93.27
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 3.89
Molar Refractivity 81.32

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Created at
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Updated at
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