Dataset

alpha-Hederin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR305419 contains the MS2 mass spectrum of alpha-Hederin with the InChIkey KEOITPILCOILGM-UHFFFAOYSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C41H66O12/c1-21-28(44)30(46)31(47)33(51-21)53-32-29(45)24(43)19-50-34(32)52-27-11-12-37(4)25(38(27,5)20-42)10-13-40(7)26(37)9-8-22-23-18-36(2,3)14-16-41(23,35(48)49)17-15-39(22,40)6/h8,21,23-34,42-47H,9-20H2,1-7H3,(H,48,49)
SMILES	CC1OC(OC2C(O)C(O)COC2OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(O)=O)C2(C)CO)C(O)C(O)C1O
InChI Key	KEOITPILCOILGM-UHFFFAOYSA-N
Molecular Formula	C41H66O12
Exact Mass	750.967 g/mol

Data and Resources

alpha-HederinHTML

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Related Molecule ⌄

10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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-PR305419
Version
Author
Maintainer
Language
MetadataPublished	2019-03-28
Related Molecule	10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
267360	PubChem
HMDB0248219	Human Metabolome Database
CHEMBL1980760	ChEMBL
PD056566	ProbesDrugs
70040515	NMRShiftDB
27013-91-8	ACToR
The data in this table is sourced from UniChem at EBI.