Structure database (LMSD)

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
MS Spectra	-
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