Phomopsin F (CHEBI:207861)

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CHEBI:207861 - Phomopsin F

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ChEBI ID	CHEBI:207861
ChEBI Name	Phomopsin F
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C37H47ClN6O12
Net Charge	0
Average Mass	803.266
Monoisotopic Mass	802.29405
SMILES	C=C(C)[C@@H]1NC(=O)[C@H](N(C)C)[C@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O
InChI	InChI=1S/C37H47ClN6O12/c1-9-18(5)26(33(51)39-21(36(54)55)16-24(45)46)41-31(49)22-12-11-13-44(22)35(53)30-37(6,10-2)56-23-15-19(14-20(38)29(23)48)28(47)27(43(7)8)34(52)40-25(17(3)4)32(50)42-30/h11-12,14-16,22,25,27-28,30,47-48H,3,9-10,13H2,1-2,4-8H3,(H,39,51)(H,40,52)(H,41,49)(H,42,50)(H,45,46)(H,54,55)/b21-16+,26-18+/t22-,25-,27+,28+,30+,37+/m0/s1
InChIKey	YKJILBFISDHBLQ-QGNWNHDRSA-N

Species of Metabolite	Component	Source	Comments
Diaporthe toxica (ncbitaxon:1303514)	-	PubMed (28613872)

Roles Classification

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	Phomopsin F (CHEBI:207861) is a peptide (CHEBI:16670)

IUPAC Name
(E)-2-[[(E)-2-[[(2S)-1-[(3R,4S,7S,10R,11R)-14-chloro-10-(dimethylamino)-3-ethyl-11,15-dihydroxy-3-methyl-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid

Manual Xrefs	Databases
64808760	ChemSpider