Structure database (LMSD)

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LM IDLMPK04000042
Common NameTroleandomycin (W)
Systematic Name-
Synonyms-
Exact Mass
813.4511 (neutral)    Calculate m/z:
FormulaC41H67NO15
CategoryPolyketides [PK]
Main ClassMacrolides and lactone polyketides [PK04]
Sub Class-
PubChem CID202225
KEGG IDC12753
HMDB IDHMDB0015448
InChIKeyLQCLVBQBTUVCEQ-QTFUVMRISA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms57Rings4Aromatic Rings0Rotatable Bonds12
 van der Waals
Molecular Volume
798.07Topological Polar
Surface Area
190.40Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
16
 logP7.63Molar
Refractivity
209.41