Dataset

methyl (2S,13bS,14aS,1R,4aR)-2-hydroxy-1,2,3,4,5,8,14,13b,14a,4a-decahydrobenz o[1,2-g]indolo[2,3-a]quinolizinecarboxylate

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00919 contains the MS2 mass spectrum of methyl (2S,13bS,14aS,1R,4aR)-2-hydroxy-1,2,3,4,5,8,14,13b,14a,4a-decahydrobenz o[1,2-g]indolo[2,3-a]quinolizinecarboxylate with the InChIkey BLGXFZZNTVWLAY-SCYLSFHTSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1
SMILES COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O
InChI Key BLGXFZZNTVWLAY-SCYLSFHTSA-N
Molecular Formula C21H26N2O3
Exact Mass 354.194 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-BML00919
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:27:19.808808
MetadataModified 2024-01-11T22:27:19.959042
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
8969 PubChem
CB4129677 ChemicalBook
HMDB0015464 Human Metabolome Database
95376 Brenda
MTBLC10093 Metabolights
yohimbine DailyMed
1933610 eMolecules
MCULE-1043513122 Mcule
SCHEMBL33954 SureChEMBL
14852160 PubChem: Thomson Pharma
LSM-2779 LINCS
PD009520 ProbesDrugs
14754428 PubChem: Thomson Pharma
60026147 NMRShiftDB
2Y49VWD90Q FDA SRS
yohimbine Atlas
PA451946 PharmGKB
146-48-5 ACToR
C09256 KEGG Ligand
CHEMBL15245 ChEMBL
10093 ChEBI
DB01392 DrugBank
YOHIMBINE clinicaltrials
YOHIMBINE HYDROCHLORIDE clinicaltrials
HY-12715 MedChemExpress
YOCON rxnorm
YOHIMBINE rxnorm
YOHIMBINE HYDROCHLORIDE rxnorm
YOHIMBINE DailyMed
50203564 BindingDB
50013515 BindingDB
ZZZSHG CCDC
J9.366A Nikkaji
102 Guide to Pharmacology
3659 DrugCentral
DTXSID9040130 EPA CompTox Dashboard
ZINC000003860825 ZINC
The data in this table is sourced from UniChem at EBI.