MassBank of North America

Spectrum NGA04306 for Erythromycin

Rating: ★★★☆☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-0002-0493710000-48d6889e4fb713655168
Submitter:
Toshihiko Nogawa

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Kingdom
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Organic compounds
- Superclass
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  Organic oxygen compounds
  - Class
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    Organooxygen compounds
    - Subclass
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      Carbohydrates and carbohydrate conjugates
      - Intermediate Parent 1
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        Aminosaccharides

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Polyketides
InChI Create New Query Add to Query	InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3
InChIKey Create New Query Add to Query	ULGZDMOVFRHVEP-UHFFFAOYSA-N
molecular formula Create New Query Add to Query	C37H67NO13
total exact mass Create New Query Add to Query	733.4612412040001
SMILES Create New Query Add to Query	O=C1OC(CC)C(O)(C)C(O)C(C(=O)C(C)CC(O)(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)C(OC3OC(C)C(O)C(OC)(C)C3)C1C)C

External Identifier	Value
cas Create New Query Add to Query	114-07-8
chemspider Create New Query Add to Query	12041
pubchem cid Create New Query Add to Query	3255

Mass Spectral Metadata

Name	Value
exact mass Create New Query Add to Query	733.9454
accession Create New Query Add to Query	NGA04306
date Create New Query Add to Query	2018.04.04
author Create New Query Add to Query	Nogawa T, Okano A, CSRS, RIKEN
license Create New Query Add to Query	BY-CC
comment Create New Query Add to Query	Origin: Microbe
instrument Create New Query Add to Query	Agilent 6410 Triple Quadrupole LC/MS system
instrument type Create New Query Add to Query	LC-ESI-QQQ
ms level Create New Query Add to Query	MS2
ionization mode Create New Query Add to Query	negative
spectral entropy Create New Query Add to Query	4.310037744836972
normalized entropy Create New Query Add to Query	0.8826976422901851
precursor type Create New Query Add to Query	[M+HCOO]-