Dataset

Hederacoside C

This MassBank record with Accession MSBNK-RIKEN-PR305394 contains the MS2 mass spectrum of Hederacoside C with the InChIkey RYHDIBJJJRNDSX-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(20-60)80-48(45(74)41(46)70)77-22-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(3,4)19-27(59)26-9-10-32-55(5)13-12-33(56(6,23-61)31(55)11-14-58(32,8)57(26,7)16-18-59)82-52-47(36(65)28(62)21-76-52)84-50-43(72)39(68)35(64)25(2)79-50/h9,24-25,27-52,60-74H,10-23H2,1-8H3
SMILES CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC8OC(C)C(O)C(O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O
InChI Key RYHDIBJJJRNDSX-UHFFFAOYSA-N
Molecular Formula C59H96O26
Exact Mass 1221.391 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR305394
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:43:51.219240
MetadataModified 2024-01-11T20:43:51.386533
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
3874518 PubChem
70040516 NMRShiftDB
PD056570 ProbesDrugs
HMDB0253064 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.