Dataset

Roridin A

This MassBank record with Accession MSBNK-AAFC-AC000563 contains the MS2 mass spectrum of Roridin A with the InChIkey NSFWWJIQIKBZMJ-PAGWOCKZSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19-,20-,21-,22-,23-,25+,27-,28-,29+/m1/s1
SMILES C[C@@H]1CCO[C@H](/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4)[C@@H](C)O
InChI Key NSFWWJIQIKBZMJ-PAGWOCKZSA-N
Molecular Formula C29H40O9
Exact Mass 532.267 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-AAFC-AC000563
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:24:48.486330
MetadataModified 2024-01-11T09:24:48.637672
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
9915017 PubChem
60066094 NMRShiftDB
14885487 PubChem: Thomson Pharma
14729-29-4 ACToR
SCHEMBL159348 SureChEMBL
BIDPIN CCDC
ZINC000008214451 ZINC
U28899D1U2 FDA SRS
DTXSID00891839 EPA CompTox Dashboard
CHEMBL334648 ChEMBL
The data in this table is sourced from UniChem at EBI.