Dataset

Cephalomannine

This MassBank record with Accession MSBNK-Washington_State_Univ-BML82400 contains the MS mass spectrum of Cephalomannine with the InChIkey DBXFAPJCZABTDR-UJLUYDJNSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1
SMILES C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H](C4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
InChI Key DBXFAPJCZABTDR-UJLUYDJNSA-N
Molecular Formula C45H53NO14
Exact Mass 831.347 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-BML82400
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:26:56.056318
MetadataModified 2024-01-11T22:26:56.250194
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
536180 eMolecules
29703825 eMolecules
CHEMBL1397662 ChEMBL
3536 ChEBI
C10579 KEGG Ligand
SCHEMBL12887366 SureChEMBL
60063368 NMRShiftDB
5281819 PubChem
15957707 PubChem: Thomson Pharma
PD041408 ProbesDrugs
The data in this table is sourced from UniChem at EBI.