Dataset

Paclitaxel

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00948 contains the MS2 mass spectrum of Paclitaxel with the InChIkey RCINICONZNJXQF-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)
SMILES CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI Key RCINICONZNJXQF-UHFFFAOYSA-N
Molecular Formula C47H51NO14
Exact Mass 853.331 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-BML00948
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:22:44.360248
MetadataModified 2024-01-11T22:22:44.547087
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
4666 PubChem
LSM-1400 LINCS
PD055134 ProbesDrugs
60064029 NMRShiftDB
HMDB0247247 Human Metabolome Database
ZETPOD CCDC
SCHEMBL18389589 SureChEMBL
91594 ChEBI
CHEMBL100910 ChEMBL
737329 eMolecules
The data in this table is sourced from UniChem at EBI.