Structure Database (LMSD)

Common Name
Rifamycin
Systematic Name
Synonyms
LM ID
LMPK05000005
Formula
C37H47NO12
Exact Mass
Calculate m/z
697.309829
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)
HJYYPODYNSCCOU-ODRIEIDWSA-N
InChi (Click to copy)
InChI=1S/C37H47NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46)/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1
SMILES (Click to copy)
C1(=CC2NC(=O)C(=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]([C@@H](OC)C=CO[C@]3(C)C(C4=C(C(C)=C(O)C(=C41)C=2O)O3)=O)C)C)O

Other Databases

Wikipedia
Rifamycin
KEGG ID
C12044
CHEBI ID
29673
PubChem CID
6324616
GuidePharm ID
4570

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 5
Aromatic Rings 2
Rotatable Bonds 3
Van der Waals Molecular Volume 661.06
Topological Polar Surface Area 205.45
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 12
logP 6.19
Molar Refractivity 186.38

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Created at
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Updated at
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