Dataset

CHALCOMORACIN; CI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP000161 contains the MS mass spectrum of CHALCOMORACIN with the InChIkey SEHVRKPXIDOTRX-UHFFFAOYSA-N.

Chemical Information

molecular Image

InChI	InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3
SMILES	c(c1)c(cc(o2)c1cc2c(c6)cc(c(c6O)C(C3C(=O)c(c5O)ccc(c5CC=C(C)C)O)C=C(CC(c(c(O)4)ccc(O)c4)3)C)O)O
InChI Key	SEHVRKPXIDOTRX-UHFFFAOYSA-N
Molecular Formula	C39H36O9
Exact Mass	648.236 g/mol

Data and Resources

CHALCOMORACINHTML

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Related Molecule ⌄

[2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP000161
Version
Author
Maintainer
Language
MetadataPublished	2016-01-19
Related Molecule	[2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
70130390	NMRShiftDB
76472-89-4	ACToR
178143	ChEBI
SCHEMBL16363524	SureChEMBL
J47.928D	Nikkaji
HMDB0030069	Human Metabolome Database
434768	PubChem
The data in this table is sourced from UniChem at EBI.