Dataset

STIGMASTEROL

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP002749 contains the MS mass spectrum of STIGMASTEROL with the InChIkey HCXVJBMSMIARIN-PHZDYDNGSA-N.

Chemical Info

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

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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-JP002749
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:56:35.899946
MetadataModified	2024-01-11T15:56:36.075106
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL400247	ChEMBL
28824	ChEBI
56310573	PubChem: Drugs of the Future
C05442	KEGG Ligand
512178	eMolecules
ZINC000004096712	ZINC
69551	Brenda
CB4333449	ChemicalBook
28824	Rhea
MTBLC28824	Metabolights
HMDB0000937	Human Metabolome Database
2584	Brenda
50376364	BindingDB
LMST01040123	LipidMaps
STIGMASTEROL	rxnorm
HY-N0131	MedChemExpress
J348.308H	Nikkaji
SCHEMBL23999	SureChEMBL
MEYSEO	CCDC
J4.635C	Nikkaji
Stigmasterol(Stigmasterin)	Selleck
16576215	PubChem: Thomson Pharma
5280794	PubChem
16015575	PubChem: Thomson Pharma
60018452	NMRShiftDB
PD017693	ProbesDrugs
99WUK5D0Y8	FDA SRS
The data in this table is sourced from UniChem at EBI.