Structure Database (LMSD)

O NH 2 O OH N H H HO HO HO O OH
Common Name
Doxycycline
Systematic Name
Synonyms
LM ID
LMPK07000001
Formula
C22H24N2O8
Exact Mass
Calculate m/z
444.153268
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)
JBIWCJUYHHGXTC-AKNGSSGZSA-N
InChi (Click to copy)
InChI=1S/C22H24N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,14-15,17,25,27-29,32H,1-3H3,(H2,23,31)/t7-,10+,14+,15-,17-,22-/m0/s1
SMILES (Click to copy)
[C@@]12([H])[C@H]([C@@]3([H])C(C(=O)C4=C(C=CC=C4O)[C@@H]3C)=C([C@]1(O)C(=O)C(=C([C@H]2N(C)C)O)C(=O)N)O)O

References

Other Databases

KEGG ID
C06973
HMDB ID
HMDB0014399
CHEBI ID
50845
PubChem CID
54671203
PDB ID
DXT

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 1
Rotatable Bonds 2
Van der Waals Molecular Volume 400.02
Topological Polar Surface Area 181.62
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 0.51
Molar Refractivity 111.31

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Created at
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Updated at
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