Structure Database (LMSD)

Cl OH O NH 2 HO OH O O O HO
Common Name
4-Dedimethylamine-4-oxo-anhydro-7-Cl-tetracycline
Systematic Name
Synonyms
LM ID
LMPK07000006
Formula
C20H14ClNO8
Exact Mass
Calculate m/z
431.040797
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)
QVXDDJGWOXLKSL-NKJPJYLMSA-N
InChi (Click to copy)
InChI=1S/C20H14ClNO8/c1-5-6-4-7-14(24)16(26)13(19(22)29)18(28)20(7,30)17(27)11(6)15(25)12-9(23)3-2-8(21)10(5)12/h2-3,7,23,25-26,30H,4H2,1H3,(H2,22,29)/t7?,20-/m0/s1
SMILES (Click to copy)
[C@@]12(O)C(=O)C(=C(O)C(=O)C1CC1C(=C(O)C3C(=C(Cl)C=CC=3O)C=1C)C2=O)C(=O)N

References

Other Databases

KEGG ID
C06626
PubChem CID
54719887

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 364.35
Topological Polar Surface Area 175.22
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 1.16
Molar Refractivity 102.70

Admin

Created at
-
Updated at
-