Structure Database (LMSD)

Common Name
DMG-MINO
Systematic Name
9-(N,N-dimethylglycylamido)minocycline
Synonyms
LM ID
LMPK07000009
Formula
C27H35N5O8
Exact Mass
Calculate m/z
557.248565
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

String Representations

InChiKey (Click to copy)
CTFJMTPWQZXWGH-ISIOAQNYSA-N
InChi (Click to copy)
InChI=1S/C27H35N5O8/c1-30(2)10-16(33)29-14-9-15(31(3)4)12-7-11-8-13-20(32(5)6)23(36)19(26(28)39)25(38)27(13,40)24(37)17(11)22(35)18(12)21(14)34/h9,11,13,20,34,36-37,40H,7-8,10H2,1-6H3,(H2,28,39)(H,29,33)/t11-,13-,20-,27-/m0/s1
SMILES (Click to copy)
C1=C(NC(=O)CN(C)C)C(O)=C2C(=O)C3=C(O)[C@]4(O)C(=O)C(=C([C@H]([C@]4([H])C[C@]3([H])CC2=C1N(C)C)N(C)C)O)C(N)=O

Other Databases

KEGG ID
C12011
CHEBI ID
29569
PubChem CID
54704423

Calculated Physicochemical Properties

Heavy Atoms 40
Rings 4
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 516.88
Topological Polar Surface Area 196.97
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 11
logP 0.54
Molar Refractivity 146.70

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Created at
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Updated at
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