Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMPK04000042
Common Name	Troleandomycin (W)
Systematic Name	-
Synonyms	-
Exact Mass	813.4511 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C41H67NO15
Category	Polyketides [PK]
Main Class	Macrolides and lactone polyketides [PK04]
Sub Class	-
PubChem CID	202225
KEGG ID	C12753
HMDB ID	HMDB0015448
InChIKey	LQCLVBQBTUVCEQ-QTFUVMRISA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-3 9(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55- 29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-, 22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1
SMILES	[C@@]12(C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@H](C)[C@@H](O[C@@ H]3O[C@H]([C@H](OC(=O)C)[C@@H](OC)C3)C)[C@H](C)[C@H]([C@@H](C)C1)O[C@@H]1O[C@@H] (C[C@H](N(C)C)[C@H]1OC(=O)C)C)OC2
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 57 Rings 4 Aromatic Rings 0 Rotatable Bonds 12   van der Waals Molecular Volume 798.07 Topological Polar Surface Area 190.40 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 16   logP 7.63 Molar Refractivity 209.41