Structure database (LMSD)

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LM IDLMPK04000011
Common NameErythromycin E (W)
Systematic Name-
Synonyms-
Exact Mass
747.4405 (neutral)    Calculate m/z:
FormulaC37H65NO14
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID5462331
KEGG IDC06634
InChIKeyPRUSTPADOGZAML-PWCWPZNUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C37H65NO14/c1-13-25-36(9,45)29(41)20(4)26(39)18(2)15-34(7,44)31(50-33-2
7(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
SMILESC12(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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms52Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
728.00Topological Polar
Surface Area
213.49Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
15
 logP5.42Molar
Refractivity
193.14