MassBank of North America

Spectrum VF-NPL-LTQ006912 for 3Beta-Acetoxydeoxodihydrogedunin

Rating: ★★★★☆

Originally submitted to the Vaniya/Fiehn Natural Products Library

SPLASH:
splash10-02ti-0010900000-0ce2f25951cb037776da
Submitter:
Arpana Vaniya

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
InChI Create New Query Add to Query	InChI=1S/C30H40O8/c1-16(31)35-21-9-11-27(5)19-8-12-28(6)23(18-10-13-34-15-18)37-25(33)24-30(28,38-24)29(19,7)22(36-17(2)32)14-20(27)26(21,3)4/h10,13,15,19-24H,8-9,11-12,14H2,1-7H3/t19?,20?,21-,22+,23-,24+,27+,28-,29-,30+/m0/s1
molecular formula Create New Query Add to Query	C30H40O8
total exact mass Create New Query Add to Query	528.27231824
SMILES Create New Query Add to Query	O=C(OC1CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C)C(OC(=O)C)CC2C1(C)C)C6=COC=C6)C
InChIKey Create New Query Add to Query	LCTHKUJMKQOYDY-ZYIGBFDLSA-N

Mass Spectral Metadata

Name	Value
collision energy Create New Query Add to Query	35
raw filename Create New Query Add to Query	NP_C3_112_p2_C10_iTree_NEG_23.raw
ionization mode Create New Query Add to Query	negative
instrument type Create New Query Add to Query	Linear Ion Trap
instrument Create New Query Add to Query	Thermo Finnigan LTQ
author Create New Query Add to Query	Arpana Vaniya
source introduction Create New Query Add to Query	direct infusion
source voltage Create New Query Add to Query	3.50 kV
capillary temperature Create New Query Add to Query	275 C
ion source Create New Query Add to Query	ESI Ion Max
spectral entropy Create New Query Add to Query	1.4811108617072593
normalized entropy Create New Query Add to Query	0.9202659203344102
precursor m/z Create New Query Add to Query	527.2672262462045
precursor type Create New Query Add to Query	M-H
mass accuracy Create New Query Add to Query	4.142123947404128 ppm
mass error Create New Query Add to Query	0.0021840062045157538 Da