Structure database (LMSD)

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LM IDLMPK05000003
Common NameRifamycin B (W)
Systematic Name-
Synonyms-
Exact Mass
755.3153 (neutral)    Calculate m/z:
FormulaC39H49NO14
CategoryPolyketides [PK]
Main ClassAnsamycins and related polyketides [PK05]
Sub Class-
PubChem Compound ID (CID)5459948
METABOLOMICS ID-
KEGG IDC01848
HMDB ID-
YMDB ID-
CHEBI ID17876
InChIKeySQTCRTQCPJICLD-KTQDUKAHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(3
4(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)52-14-13-25(50-9)19(3)35(53-23(7)41
)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,44-47H,16H2,1-9H3,(H,40,49
)(H,42,43)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1
SMILESCO[C@@H]1C=CO[C@]2(C)Oc3c(c4c(c(O)c(cc4OCC(O)=O)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O
)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)c(O)c3C)C2=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms54Rings5Aromatic Rings2Rotatable Bonds6
 van der Waals
Molecular Volume
710.60Topological Polar
Surface Area
231.75Hydrogen
Bond Donors
6Hydrogen
Bond Acceptors
14
 logP6.23Molar
Refractivity
198.33    
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