Dataset

Baccatin III

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82398 contains the MS mass spectrum of Baccatin III with the InChIkey OVMSOCFBDVBLFW-VHLOTGQHSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
SMILES CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)OC(=O)C
InChI Key OVMSOCFBDVBLFW-VHLOTGQHSA-N
Molecular Formula C31H38O11
Exact Mass 586.241 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-BML82398
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:21:43.121553
MetadataModified 2024-01-11T22:21:43.291171
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL288043 ChEMBL
32898 ChEBI
C11900 KEGG Ligand
HY-N6985 MedChemExpress
XEMCEX CCDC
J82.234E Nikkaji
ZINC000004102268 ZINC
MTBLC32898 Metabolights
32898 Rhea
11190 Brenda
40K5PZ0K67 FDA SRS
29541205 eMolecules
36751826 eMolecules
535420 eMolecules
65366 PubChem
14911512 PubChem: Thomson Pharma
R3Q PDBe
PD057112 ProbesDrugs
60027641 NMRShiftDB
SCHEMBL3118475 SureChEMBL
14838142 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.