Structure Database (LMSD)

Common Name
Dihydromethylsterigmatocystin
Systematic Name
Synonyms
LM ID
LMPK10000004
Formula
C18H14O7
Exact Mass
Calculate m/z
342.073955
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
FAYWFTGEUVDVPA-ULCDLSAGSA-N
InChi (Click to copy)
InChI=1S/C18H14O7/c1-22-16-12-13(20)11-8(19)3-2-4-9(11)24-15(12)10-7-5-6-23-18(7)25-17(10)14(16)21/h2-4,7,18-19,21H,5-6H2,1H3/t7-,18+/m0/s1
SMILES (Click to copy)
C12OC3=C(C(O)=CC=C3)C(=O)C=1C(=C(O)C1O[C@@]3([H])OCC[C@@]3([H])C2=1)OC

Other Databases

KEGG ID
C03944
CHEBI ID
4572
PubChem CID
5280636

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings 3
Rotatable Bonds 1
Van der Waals Molecular Volume 268.51
Topological Polar Surface Area 102.50
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 4.06
Molar Refractivity 88.71

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Updated at
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