MassBank of North America

Spectrum CCMSLIB00000851871 for NCGC00384613-01_C25H40O5_(5beta,8alpha,9beta,10alpha,13alpha,16beta)-16-Hydroxy-17-[(3-methylbutanoyl)oxy]kauran-18-oic acid

Rating: ★★★★☆

Originally submitted to the Global Natural Product Social Molecular Networking Library as GNPS

SPLASH:
splash10-0a4i-1941000000-330edf2c47f3c4367613
Submitter:
GNPS Team

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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    Prenol lipids
    - Subclass
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      Diterpenoids

Compound Metadata

Name	Value
cas number Create New Query Add to Query	n/a
pubmed id Create New Query Add to Query	n/a
InChI Create New Query Add to Query	InChI=1S/C25H40O5/c1-16(2)12-20(26)30-15-25(29)14-24-11-8-18-22(3,19(24)7-6-17(25)13-24)9-5-10-23(18,4)21(27)28/h16-19,29H,5-15H2,1-4H3,(H,27,28)/t17-,18+,19+,22-,23-,24+,25+/m1/s1
molecular formula Create New Query Add to Query	C25H40O5
total exact mass Create New Query Add to Query	420.28757437999997
SMILES Create New Query Add to Query	O=C(OCC1(O)CC23CCC4C(C(=O)O)(C)CCCC4(C)C3CCC1C2)CC(C)C
InChIKey Create New Query Add to Query	FIOZUJXSEZUYCS-MTSAZYMTSA-N

Mass Spectral Metadata

Name	Value
ion source Create New Query Add to Query	LC-ESI
compound source Create New Query Add to Query	isolated
instrument Create New Query Add to Query	Maxis II HD Q-TOF Bruker
exact mass Create New Query Add to Query	420.288
charge state Create New Query Add to Query	1
ionization mode Create New Query Add to Query	positive
source file Create New Query Add to Query	C8_RC8_01_8021.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
author Create New Query Add to Query	mwang87, Jadhav/Dorrestein, lfnothias
spectral entropy Create New Query Add to Query	4.175754530480146
normalized entropy Create New Query Add to Query	0.6610172027397703
precursor m/z Create New Query Add to Query	403.284
precursor type Create New Query Add to Query	[M-H2O+H]+
mass accuracy Create New Query Add to Query	9.411779292025791 ppm
mass error Create New Query Add to Query	0.0037956200000053286 Da