Structure Database (LMSD)

Common Name
Rifamycin B
Systematic Name
Synonyms
LM ID
LMPK05000003
Formula
C39H49NO14
Exact Mass
Calculate m/z
755.315309
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Ansamycins and related polyketides [PK05]

String Representations

InChiKey (Click to copy)
SQTCRTQCPJICLD-KTQDUKAHSA-N
InChi (Click to copy)
InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(51-16-27(42)43)28-29(34(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
SMILES (Click to copy)
C12=C3C(=CC(=C1O)NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H]([C@H](OC(=O)C)[C@H](C)[C@@H](OC)C=CO[C@]1(C)C(C3=C(C(C)=C2O)O1)=O)C)C)OCC(=O)O

Other Databases

Wikipedia
Rifamycin
KEGG ID
C01848
CHEBI ID
17876
PubChem CID
5459948

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 5
Aromatic Rings 2
Rotatable Bonds 6
Van der Waals Molecular Volume 710.60
Topological Polar Surface Area 231.75
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 14
logP 6.23
Molar Refractivity 198.33

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Created at
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Updated at
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