Structure Database (LMSD)

Common Name
Rifamycin
Systematic Name
Synonyms
LM ID
LMPK05000005
Status
Active
Exact Mass
Calculate m/z
697.309829
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
HJYYPODYNSCCOU-ODRIEIDWSA-N
InChi (Click to copy)
InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
SMILES (Click to copy)
C1(=CC2NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]([C@@H](OC)C=CO[C@]3(C)C(C4=C(C(C)=C(O)C(=C41)C=2O)O3)=O)C)C)O

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 661.06
Topological Polar Surface Area 205.45
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 6.19
Molar Refractivity 186.38

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Created at
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Updated at
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