MassBank of North America

Spectrum NGA05209 for 17alpha-Strophadogenin

Rating: ★★★☆☆

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

SPLASH:
splash10-0udi-0003900000-81ce57d8e05e4c4afb11
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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  Lipids and lipid-like molecules
  - Class
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    Steroids and steroid derivatives
    - Subclass
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      Steroid lactones

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Steroids
InChI Create New Query Add to Query	InChI=1S/C23H32O7/c1-20-5-3-15-16(4-7-22(28)9-14(25)2-6-21(15,22)12-24)23(20,29)10-17(26)19(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14?,15?,16?,17?,19-,20-,21+,22?,23?/m1/s1
InChIKey Create New Query Add to Query	LKRKDJSHACERQF-NBJYSJMPSA-N
molecular formula Create New Query Add to Query	C23H32O7
total exact mass Create New Query Add to Query	420.214803364
SMILES Create New Query Add to Query	O=CC12CCC(O)CC2(O)CCC3C1CCC4(C)C(C5=CC(=O)OC5)C(O)CC34O

External Identifier	Value
chemspider Create New Query Add to Query	10259292

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	NGA05209
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: Plant, Cardanolides
exact mass Create New Query Add to Query	420.5073
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	3.7143274802249335
normalized entropy Create New Query Add to Query	0.8428781757609892
precursor type Create New Query Add to Query	[M+HCOO]-