Dataset

Sclareol

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00408 contains the MS2 mass spectrum of Sclareol with the InChIkey XVULBTBTFGYVRC-HHUCQEJWSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
SMILES C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)(C)C
InChI Key XVULBTBTFGYVRC-HHUCQEJWSA-N
Molecular Formula C20H36O2
Exact Mass 308.272 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00408
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:23:17.939239
MetadataModified 2024-01-11T22:23:18.107211
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
36845 Brenda
9053 Rhea
CB2173575 ChemicalBook
163263 PubChem
14800851 PubChem: Thomson Pharma
MTBLC9053 Metabolights
ZINC000003881344 ZINC
228603 Brenda
DTXSID0047111 EPA CompTox Dashboard
LMPR0104030010 LipidMaps
HY-N0128 MedChemExpress
60018952 NMRShiftDB
PD087201 ProbesDrugs
SCHEMBL873931 SureChEMBL
B607NP0Q8Y FDA SRS
KUGMOR CCDC
J13.989K Nikkaji
MCULE-9063642375 Mcule
CHEMBL294740 ChEMBL
9053 ChEBI
C09183 KEGG Ligand
29537036 eMolecules
The data in this table is sourced from UniChem at EBI.