Dataset

STIGMASTEROL; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP008291 contains the MS mass spectrum of STIGMASTEROL with the InChIkey HCXVJBMSMIARIN-PHZDYDNGSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES	CC(C4([H])C(C=CC([H])(CC)C(C)C)([H])C)(C([H])1CC4)CCC(C3(C)2)(C([H])(CC=C2CC([H])(O)CC3)1)[H]
InChI Key	HCXVJBMSMIARIN-PHZDYDNGSA-N
Molecular Formula	C29H48O
Exact Mass	412.371 g/mol

Data and Resources

STIGMASTEROLHTML

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Related Molecule ⌄

(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

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-JP008291
Version
Author
Maintainer
Language
MetadataPublished	2016-01-19
Related Molecule	(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEBI:28824	chebi
LMST01040123	lipidmaps
CHEMBL400247	chembl
23999	surechembl
5280794	pubchem
99WUK5D0Y8	fdasrs
PD017693	probes_and_drugs
MEYSEO	CCDC
192301	brenda
2584	brenda
44832	brenda
69551	brenda
HMDB0000937	hmdb
Molport-004-956-055	molport
50376364	bindingdb
The data in this table is sourced from UniChem at EBI.