Dataset

STIGMASTEROL

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP002860 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-JP002860
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:25:41.150608
MetadataModified	2025-02-09T13:00:16.391292
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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