Structure Database (LMSD)

HO O NH 2 OH O OH O HO O
Common Name
4-Dedimethylamino-4-oxo-anhydrotetracycline
Systematic Name
Synonyms
LM ID
LMPK07000007
Formula
C20H15NO8
Exact Mass
Calculate m/z
397.079769
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Linear tetracyclines [PK07]

String Representations

InChiKey (Click to copy)
OJQSYBOSDDVFNO-REVXXAFSSA-N
InChi (Click to copy)
InChI=1S/C20H15NO8/c1-6-7-3-2-4-10(22)11(7)15(24)12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26/h2-4,9,22,24-25,29H,5H2,1H3,(H2,21,28)/t9?,20-/m0/s1
SMILES (Click to copy)
C12C(O)=C3C(C=CC=C3O)=C(C)C=1CC1[C@@](O)(C(=O)C(=C(O)C1=O)C(=O)N)C2=O

References

Other Databases

KEGG ID
C06627
PubChem CID
54719888

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 349.14
Topological Polar Surface Area 175.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 0.45
Molar Refractivity 98.33

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Created at
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Updated at
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