Dataset

Asiaticoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303873 contains the MS2 mass spectrum of Asiaticoside with the InChIkey WYQVAPGDARQUBT-UHFFFAOYSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
SMILES	CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Key	WYQVAPGDARQUBT-UHFFFAOYSA-N
Molecular Formula	C48H78O19
Exact Mass	959.133 g/mol

Data and Resources

AsiaticosideHTML

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Related Molecule ⌄

[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

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-PR303873
Version
Author
Maintainer
Language
MetadataPublished	2019-03-28
Related Molecule	[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
HMDB0036656	Human Metabolome Database
MCULE-7993808937	Mcule
31657626	eMolecules
26143	Brenda
SCHEMBL664796	SureChEMBL
PD056375	ProbesDrugs
108062	PubChem
16830-15-2	ACToR
80004722	NMRShiftDB
The data in this table is sourced from UniChem at EBI.