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CHEBI:201388 - Phomopsin D

ChEBI IDCHEBI:201388
ChEBI NamePhomopsin D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC36H47ClN6O12
Net Charge0
Average Mass791.255
Monoisotopic Mass790.29405
SMILESC=C(C)C1NC(=O)C(NC)C(O)c2cc(Cl)c(O)c(c2)OC(C)(CC)C(C(=O)N2CC=CC2C(=O)NC(C(=O)NC(CC(=O)O)C(=O)O)=C(C)CC)NC1=O
InChIInChI=1S/C36H47ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-14,20-21,24,26-27,29,38,46-47H,3,8-9,12,15H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)
InChIKeyXXRRNVCDNGTWMI-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Phomopsin D (CHEBI:201388) is a peptide (CHEBI:16670)
IUPAC Name 
2-[[(E)-2-[[(2S)-1-[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-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]butanedioic acid
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