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

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

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.