Dataset

Abietic acid

This MassBank record with Accession MSBNK-Washington_State_Univ-BML80662 contains the MS mass spectrum of Abietic acid with the InChIkey RSWGJHLUYNHPMX-ONCXSQPRSA-N.

Chemical Info

InChI	InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
SMILES	CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
InChI Key	RSWGJHLUYNHPMX-ONCXSQPRSA-N
Molecular Formula	C20H30O2
Exact Mass	302.225 g/mol

Data and Resources

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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-BML80662
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:27:31.796524
MetadataModified	2024-01-11T22:27:31.989968
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
3524	Brenda
CB1381555	ChemicalBook
50442901	BindingDB
MTBLC28987	Metabolights
169638	Brenda
147849	Brenda
16889676	PubChem: Thomson Pharma
A9H	PDBe
ZINC000002267806	ZINC
LMPR0104050001	LipidMaps
DTXSID7022047	EPA CompTox Dashboard
YAWMOY	CCDC
20191826	NMRShiftDB
J10.135D	Nikkaji
10569	PubChem
SCHEMBL28888	SureChEMBL
V3DHX33184	FDA SRS
PD011897	ProbesDrugs
CHEMBL71893	ChEMBL
28987	ChEBI
C06087	KEGG Ligand
30079519	eMolecules
6882806	eMolecules
The data in this table is sourced from UniChem at EBI.