Dataset

ABIETIC ACID; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP011063 contains the MS mass spectrum of ABIETIC ACID with the InChIkey RSWGJHLUYNHPMX-ONCXSQPRSA-N.

Chemical Information

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)C(C3)=CC(=C2)C([H])(C3)C(C)(C1)C([H])(C2)C(C)(C(O)=O)CC1
InChI Key	RSWGJHLUYNHPMX-ONCXSQPRSA-N
Molecular Formula	C20H30O2
Exact Mass	302.225 g/mol

Data and Resources

ABIETIC ACIDHTML

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Related Molecule ⌄

(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

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-JP011063
Version
Author
Maintainer
Language
MetadataPublished	2016-01-19
Related Molecule	(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEBI:28987	chebi
LMPR0104050001	lipidmaps
A9H	rcsb_pdb
CHEMBL71893	chembl
28888	surechembl
10569	pubchem
V3DHX33184	fdasrs
PD011897	probes_and_drugs
YAWMOY	CCDC
147849	brenda
169638	brenda
191931	brenda
3524	brenda
1074345	bindingdb
50075461	bindingdb
50075858	bindingdb
50076796	bindingdb
50076987	bindingdb
50576986	bindingdb
51175520	bindingdb
Molport-002-507-350	molport
The data in this table is sourced from UniChem at EBI.