Dataset

Roridin A; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000555 contains the MS2 mass spectrum of Roridin A with the InChIkey NSFWWJIQIKBZMJ-PAGWOCKZSA-N.

Chemical Information

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-AC000555
Version
Author
Maintainer
Language
MetadataPublished 2017-07-07
Related Molecule
  • (1R,3R,8R,12S,13R,17R,18E,20Z,24R,25S,26S)-12-hydroxy-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-11,22-dione
    • 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
    DTXSID00891839 EPA CompTox Dashboard
    ZINC000008214451 ZINC
    CHEMBL334648 ChEMBL
    U28899D1U2 FDA SRS
    BIDPIN CCDC
    The data in this table is sourced from UniChem at EBI.