Structure Database (LMSD)

HO O NH 2 OH H 2 N OH O HO O
Common Name
4-Dedimethyl-6-dehydro-anhydrotetracycline
Systematic Name
Synonyms
LM ID
LMPK07000008
Formula
C20H18N2O7
Exact Mass
Calculate m/z
398.111403
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)
INUFQOJZVFLXMQ-RQHCSDSKSA-N
InChi (Click to copy)
InChI=1S/C20H18N2O7/c1-6-7-3-2-4-10(23)11(7)15(24)12-8(6)5-9-14(21)16(25)13(19(22)28)18(27)20(9,29)17(12)26/h2-4,9,14,23-25,29H,5,21H2,1H3,(H2,22,28)/t9?,14-,20-/m0/s1
SMILES (Click to copy)
C12C(O)=C3C(C=CC=C3O)=C(C)C=1CC1[C@@](O)(C(=O)C(=C(O)[C@H]1N)C(=O)N)C2=O

References

Other Databases

KEGG ID
C06654
PubChem CID
54719889

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 353.99
Topological Polar Surface Area 184.17
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 7
logP 0.49
Molar Refractivity 101.81

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Created at
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Updated at
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