Dataset

CHOLESTAN-3,6-DIONE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP007251 contains the MS mass spectrum of CHOLESTAN-3,6-DIONE with the InChIkey LNGLEOIUQBVRRY-JYQHCDCXSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-18,20-24H,6-16H2,1-5H3/t18-,20+,21-,22+,23+,24?,26-,27-/m1/s1
SMILES	[H]C(C)(CCCC(C)C)C(C1(C)4)([H])CCC1(C(C([H])2CC4)([H])CC(=O)C(C3)C2(C)CCC3=O)[H]
InChI Key	LNGLEOIUQBVRRY-JYQHCDCXSA-N
Molecular Formula	C27H44O2
Exact Mass	400.334 g/mol

Data and Resources

CHOLESTAN-3,6-DIONEHTML

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Related Molecule ⌄

(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP007251
Version
Author
Maintainer
Language
MetadataPublished	2016-01-19
Related Molecule	(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL2482342	SureChEMBL
13492-22-3	ACToR
3082038	PubChem
J46.688C	Nikkaji
The data in this table is sourced from UniChem at EBI.