MassBank of North America

Spectrum CCMSLIB00000849250 for NCGC00380242-01_C30H42O9_Card-20(22)-enolide, 1,3-bis(acetyloxy)-14,15-epoxy-7,21-dihydroxy-4,4,8-trimethyl-, (1alpha,3alpha,7alpha,9xi,13alpha,15beta,17alpha)-

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

SPLASH:
splash10-0002-0001690000-6260c52281e004a51cfd
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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      Triterpenoids

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/C30H42O9/c1-14(31)36-21-13-22(37-15(2)32)28(6)18-8-9-27(5)17(16-10-24(34)38-25(16)35)11-23-30(27,39-23)29(18,7)20(33)12-19(28)26(21,3)4/h10,17-23,25,33,35H,8-9,11-13H2,1-7H3/t17-,18?,19?,20+,21+,22-,23+,25?,27-,28+,29-,30+/m0/s1
molecular formula Create New Query Add to Query	C30H42O9
total exact mass Create New Query Add to Query	546.282882924
SMILES Create New Query Add to Query	O=C1OC(O)C(=C1)C2CC3OC34C2(C)CCC5C6(C)C(OC(=O)C)CC(OC(=O)C)C(C)(C)C6CC(O)C54C
InChIKey Create New Query Add to Query	VODAHSRZQBCHLA-KCMDGGSUSA-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	546.283
charge state Create New Query Add to Query	1
ionization mode Create New Query Add to Query	negative
source file Create New Query Add to Query	G9_GG9_01_8245.mzXML
ms level Create New Query Add to Query	MS2
origin Create New Query Add to Query	GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
author Create New Query Add to Query	mwang87, Jadhav/Dorrestein, lfnothias
spectral entropy Create New Query Add to Query	2.419398755701331
normalized entropy Create New Query Add to Query	0.47272404859725153
precursor m/z Create New Query Add to Query	591.281
precursor type Create New Query Add to Query	[M+FA-H]-