Structure Database (LMSD)

Common Name
Erythromycin E
Systematic Name
Synonyms
LM ID
LMPK04000011
Status
Active
Exact Mass
Calculate m/z
747.440509
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)
PRUSTPADOGZAML-PWCWPZNUSA-N
InChi (Click to copy)
InChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-27(40)24(38(10)11)14-19(3)48-33)21(5)28-23(32(43)49-25)16-47-37(52-28)17-35(8,46-12)30(42)22(6)51-37/h18-25,27-31,33,40-42,44-45H,13-17H2,1-12H3/t18-,19-,20+,21+,22+,23-,24+,25-,27-,28+,29-,30+,31-,33?,34-,35-,36-,37?/m1/s1
SMILES (Click to copy)
C12(O[C@H]([C@H](O)[C@](C)(OC)C1)C)OC[C@H]1C(=O)O[C@H](CC)[C@](O)(C)[C@H](O)[C@H](C(=O)[C@H](C)C[C@](O)(C)[C@H](OC3O[C@@H](C[C@H](N(C)C)[C@H]3O)C)[C@@H](C)[C@@H]1O2)C

References

Other Databases

Wikipedia
KEGG ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 728.00
Topological Polar Surface Area 213.49
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 15
logP 5.42
Molar Refractivity 193.14

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Created at
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Updated at
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