Dataset

ERGOSTEROL

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP011384 contains the MS mass spectrum of ERGOSTEROL with the InChIkey DNVPQKQSNYMLRS-NBEWGGKZSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22+,24-,25+,26+,27+,28-/m1/s1
SMILES C(=CC([H])(C)C(C)C)C(C(C4)([H])C(C3(C4)[H])(CCC(C=23)(C(C1)(C)C(=CC2)CC(O)C1)[H])C)([H])C
InChI Key DNVPQKQSNYMLRS-NBEWGGKZSA-N
Molecular Formula C28H44O
Exact Mass 396.339 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-JP011384
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T15:54:57.330532
MetadataModified 2024-01-11T15:54:57.484028
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL21927817 SureChEMBL
ZINC000003982479 ZINC
SCHEMBL11239074 SureChEMBL
60018765 NMRShiftDB
7067893 PubChem
CHEMBL222608 ChEMBL
The data in this table is sourced from UniChem at EBI.