Bafilomycin B1
Bafilomycin B1 Structure
Systematic / IUPAC Name: (5R)-2,4-Dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxooxacyclohexadeca-4,6,12,14-tetraen-2-yl]-2-pentanyl}-3-O-{(2E)-4-[(2-hydroxy-5-oxo-1-cyclopenten-1-yl)amino]-4-oxo-2-butenoyl}-5-isopropyl-4-methyl-α-D-threo-pentopyranose
ID: Reference6514
Other Names:
Setamycin ;
4-[(2E-Hydroxy-5-oxo-1-cyclopenten-1-yl)amino]-4-oxo-tetrahydro-2R-hydroxy-2-[2R-hydroxy-3S-[10S-hydroxy-3S,15-dimethoxy-7,9S,11R,13-tetramethyl-16-oxooxacyclohexadeca-4E,6E,12E,14Z-tetraen-2R-yl]-1S-methylbutyl]-5S-methyl-6R-(1-methylethyl)-2H-pyran-4R-yl ester-2-butenoic acid
Formula: C44H65NO13
Class: Endogenous Metabolites
Spectral Data
Bafilomycin B1 mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | Orbitrap Elite |
| No. of Spectral Trees | 1 |
| No. of Spectra | 522 |
| Tandem Spectra | MS1, MS2, MS3 |
| Ionization Methods | NSI |
| Analyzers | IT; FT |
| Last Modification | 3/27/2017 8:45:32 AM |
Identificators
| InChI | InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12+,18-17+,24-13+,25-20+,34-21-/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42+,44+/m0/s1 |
| InChI Key | KFUFLYSBMNNJTF-ANDWMEETSA-N |
| Canonical SMILES | CC1CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C |
| CAS | 88899563 |
| Splash | |
| Other Names |
Setamycin ; 4-[(2E-Hydroxy-5-oxo-1-cyclopenten-1-yl)amino]-4-oxo-tetrahydro-2R-hydroxy-2-[2R-hydroxy-3S-[10S-hydroxy-3S,15-dimethoxy-7,9S,11R,13-tetramethyl-16-oxooxacyclohexadeca-4E,6E,12E,14Z-tetraen-2R-yl]-1S-methylbutyl]-5S-methyl-6R-(1-methylethyl)-2H-pyran-4R-yl ester-2-butenoic acid |
In Other Databases
| ChemSpider | 24666047 |
| ChEMBL | CHEMBL1076858 |
| PubChem | 46881064 |