Dataset

beta-Carotene

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N101001_EBBF contains the MS2 mass spectrum of beta-Carotene with the InChIkey OENHQHLEOONYIE-JLTXGRSLSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
SMILES CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C
InChI Key OENHQHLEOONYIE-JLTXGRSLSA-N
Molecular Formula C40H56
Exact Mass 536.438 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N101001_EBBF
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:34:10.162254
MetadataModified 2025-02-08T18:51:23.265328
MetadataPublished 2022-04-07
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000006845076 ZINC
SLM:000000432 SwissLipids
CB4148267 ChemicalBook
17579 Rhea
8269 Brenda
HMDB0000561 Human Metabolome Database
DB06755 DrugBank
132440 Brenda
858 Brenda
16776 Brenda
MTBLC17579 Metabolights
SCHEMBL6151 SureChEMBL
5280489 PubChem
60018756 NMRShiftDB
PD002456 ProbesDrugs
14910192 PubChem: Thomson Pharma
caro Recon
01YAE03M7J FDA SRS
17497505 eMolecules
54988 BindingDB
BETA CAROTENE rxnorm
BETA CAROTENE clinicaltrials
BETACAROTENE clinicaltrials
SOLATENE clinicaltrials
.BETA.-CAROTENE clinicaltrials
HY-N0411 MedChemExpress
228001 Brenda
DTXSID3020253 EPA CompTox Dashboard
LMPR01070001 LipidMaps
345 DrugCentral
J889.196F Nikkaji
J3.095C Nikkaji
J617.461B Nikkaji
J648.552I Nikkaji
CARTEN CCDC
BETA CAROTENE DailyMed
Beta-Carotene Selleck
CHEMBL1293 ChEMBL
17579 ChEBI
BCR PDBe
The data in this table is sourced from UniChem at EBI.