Novobiocin

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Systematic / IUPAC Name: [(3R,4S,5R,6R)-5-Hydroxy-6-(4-hydroxy-3-{[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino}-8-methyl-2-oxochromen-7-yl)oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate

ID: Reference1663

Other Names: Streptonivicin;
Inamycin;
Spheromycin;
Cardelmycin;
Novobiocine ; more

Formula: C31H36N2O11

Class: Therapeutics/Prescription Drugs

Spectral Data

Novobiocin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 63
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/26/2016 7:17:16 AM
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Identificators

InChI InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
InChI Key YJQPYGGHQPGBLI-KGSXXDOSSA-N
Canonical SMILES CC1=C(C=CC2=C1OC(=O)C(=C2O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O
CAS 303811
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Other Names Streptonivicin;
Inamycin;
Spheromycin;
Cardelmycin;
Novobiocine;
Novobiocinum;
Crystallinic acid;
Cathocin;
Cathomycin;
Robiocina;
Sirbiocina;
Stilbiocina;
Albamix;
(3R,4S,5R,6R)-5-Hydroxy-6-({4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)benzamido]-8-methyl-2-oxochromen-7-yl}oxy)-3-methoxy-2,2-dimethyloxan-4-yl carbamate

In Other Databases

ChEMBL CHEMBL36506
ChemSpider 10226117
ChEBI CHEBI:28368
HMDb HMDB15185
DrugBank DB01051
KEGG C05080
Wikipedia Novobiocin
PubChem 54675769