Structure Database (LMSD)

Common Name
Rifamycin O
Systematic Name
Synonyms
LM ID
LMPK05000004
Formula
C39H47NO14
Exact Mass
Calculate m/z
753.299659
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)
RAFHKEAPVIWLJC-KQOHHTLASA-N
InChi (Click to copy)
InChI=1S/C39H47NO14/c1-17-11-10-12-18(2)37(48)40-24-15-39(51-16-26(42)53-39)29-27(33(24)46)32(45)22(6)35-28(29)36(47)38(8,54-35)50-14-13-25(49-9)19(3)34(52-23(7)41)21(5)31(44)20(4)30(17)43/h10-15,17,19-21,25,30-31,34,43-45H,16H2,1-9H3,(H,40,48)/b11-10+,14-13+,18-12-/t17-,19+,20+,21+,25-,30-,31+,34+,38-,39?/m0/s1
SMILES (Click to copy)
C1(=O)OC2(OC1)C=C1NC(C(=CC=C[C@@H]([C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@H](C)[C@@H](OC)C=CO[C@]3(C)C(C4=C(C(C)=C(O)C(C1=O)=C42)O3)=O)C)C)=O

Other Databases

Wikipedia
Rifamycin
KEGG ID
C01849
CHEBI ID
16324
PubChem CID
5280468

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 6
Aromatic Rings 1
Rotatable Bonds 3
Van der Waals Molecular Volume 709.14
Topological Polar Surface Area 221.73
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 14
logP 4.89
Molar Refractivity 191.68

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Created at
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Updated at
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