Structure Database (LMSD)

HO OH O OH OH N O O O O O OH O O O
Common Name
Erythromycin E
Systematic Name
Synonyms
LM ID
LMPK04000011
Formula
C37H65NO14
Exact Mass
Calculate m/z
747.440509
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Macrolides and lactone polyketides [PK04]

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
Erythromycin
KEGG ID
C06634
PubChem CID
5462331

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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