Structure Database (LMSD)

Common Name
griseorhodin A
Systematic Name
Synonyms
LM ID
LMPK13020001
Status
Active
Exact Mass
Calculate m/z
508.06418
Formula
C25H16O12
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Aromatic polyketides [PK13]
Naphthalenes and naphthoquinones [PK1302]

String Representations

InChiKey (Click to copy)
MRNNMFMPNANLHB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C25H16O12/c1-6-3-7-4-8-19(17(29)11(7)24(32)34-6)36-25(23-20(8)35-23)22(31)14-16(28)12-9(26)5-10(33-2)15(27)13(12)18(30)21(14)37-25/h3-5,20,22-23,28-31H,1-2H3
SMILES (Click to copy)
C12C(=O)C(OC)=CC(=O)C=1C(O)=C1C(O)C3(OC4C(O)=C5C(=O)OC(C)=CC5=CC=4C4OC34)OC1=C2O

References

Other Databases

KEGG ID
C12048
CHEBI ID
29606
PubChem CID
5282051

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 7
Aromatic Rings 2
Rotatable Bonds 1
Van der Waals Molecular Volume 409.18
Topological Polar Surface Area 187.79
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 12
logP 2.47
Molar Refractivity 118.28

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Created at
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Updated at
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