Dataset

Nicotiflorine

This MassBank record with Accession MSBNK-Fiocruz-FIO00731 contains the MS2 mass spectrum of Nicotiflorine with the InChIkey RTATXGUCZHCSNG-QHWHWDPRSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
SMILES c(c5)(O)cc(c(c51)C(C(O[C@H](O3)[C@@H]([C@H]([C@@H]([C@H]3CO[C@@H]([C@@H]4O)O[C@H]([C@@H]([C@H]4O)O)C)O)O)O)=C(c(c2)ccc(O)c2)O1)=O)O
InChI Key RTATXGUCZHCSNG-QHWHWDPRSA-N
Molecular Formula C27H30O15
Exact Mass 594.158 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00731
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:41:05.766794
MetadataModified 2024-01-11T16:41:05.955875
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL498879 ChEMBL
6859621 eMolecules
35875949 eMolecules
MTBLC69657 Metabolights
MolPort-001-740-194 MolPort
CB6690629 ChemicalBook
201852 Brenda
151058 Brenda
89359 Brenda
89235 Brenda
143458 Brenda
173642 Brenda
5318767 PubChem
PD100252 ProbesDrugs
14862614 PubChem: Thomson Pharma
4056D20K3H FDA SRS
17650-84-9 ACToR
LMPK12111734 LipidMaps
J254.147E Nikkaji
HMDB0302426 Human Metabolome Database
SCHEMBL240355 SureChEMBL
69657 ChEBI
MCULE-3239674829 Mcule
ZINC000004349478 ZINC
HY-N1475 MedChemExpress
60005884 NMRShiftDB
The data in this table is sourced from UniChem at EBI.