Grossamide (CHEBI:190028)

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CHEBI:190028 - Grossamide

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ChEBI ID	CHEBI:190028
ChEBI Name	Grossamide
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C36H36N2O8
Net Charge	0
Average Mass	624.690
Monoisotopic Mass	624.24717
SMILES	COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)NCCc4ccc(O)cc4)cc3[C@@H]2C(=O)NCCc2ccc(O)cc2)ccc1O
InChI	InChI=1S/C36H36N2O8/c1-44-30-21-25(8-13-29(30)41)34-33(36(43)38-18-16-23-5-11-27(40)12-6-23)28-19-24(20-31(45-2)35(28)46-34)7-14-32(42)37-17-15-22-3-9-26(39)10-4-22/h3-14,19-21,33-34,39-41H,15-18H2,1-2H3,(H,37,42)(H,38,43)/b14-7+/t33-,34+/m0/s1
InChIKey	DROXVBRNXCRUHP-XALRPAEYSA-N

Species of Metabolite	Component	Source	Comments
Brassica napus (ncbitaxon:3708)	flower (BTO:0000469)	MetaboLights (MTBLS3950)

ChEBI Ontology

Outgoing Relation(s)
	Grossamide (CHEBI:190028) is a benzofurans (CHEBI:35259)

IUPAC Name
(2S,3S)-2-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-5-[(E)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxoprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzouran-3-carboxamide

Manual Xrefs	Databases
32697963	ChemSpider

Registry Numbers	Sources
CAS:80510-06-1	ChemIDplus