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CHEBI:77762 - syringomycin E

ChEBI IDCHEBI:77762
ChEBI Namesyringomycin E
Stars
DefinitionA member of the class of syringomycins that has 3-hydroxydodecanoyl as the fatty acyl tail group. It is isolated from Pseudomonas syringae pv. syringae and exhibits phytotoxic and antifungal properties.
Last Modified19 March 2014
SubmitterSteve
DownloadsMolfile
FormulaC53H85ClN14O17
Net Charge0
Average Mass1225.797
Monoisotopic Mass1224.59056
SMILESC/C=C1\NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCC)COC(=O)[C@H]([C@H](O)CCl)NC(=O)[C@H]([C@H](O)C(=O)O)NC1=O
InChIInChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-43(74)31(4-2)61-47(78)35(24-29-15-11-10-12-16-29)65-44(75)32(18-14-23-59-53(57)58)62-45(76)33(19-21-55)63-46(77)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,64,79)(H,65,75)(H,66,80)(H,67,81)(H,68,74)(H,82,83)(H4,57,58,59)/b31-4-/t30-,32+,33-,34+,35+,36-,37+,38-,40+,41+,42+/m1/s1
InChIKeyZQVJBRJGDVZANE-MTGUCJNSSA-N
Roles Classification
Chemical Roles:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:
phytotoxin  Any toxin produced by a plant.
antifungal agent  An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
antimicrobial agent  A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.
ChEBI Ontology
Outgoing Relation(s)
syringomycin E (CHEBI:77762) has role antifungal agent (CHEBI:35718)
syringomycin E (CHEBI:77762) has role phytotoxin (CHEBI:38231)
syringomycin E (CHEBI:77762) is a lipopeptide antibiotic (CHEBI:25061)
syringomycin E (CHEBI:77762) is a syringomycin (CHEBI:32174)
IUPAC Name 
(2S)-[(3S,6S,9Z,12S,15S,18R,21S,24R,27S)-18,21-bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-27-{[(3R)-3-hydroxydodecanoyl]amino}-24-(hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl](hydroxy)acetic acid
Synonym  Source
(R)-1-(N-(3-Hydroxy-1-oxododecyl)-L-serine)syringomycin A1ChemIDplus
Manual XrefsDatabases
CPD-14764MetaCyc
Registry NumbersSources
Reaxys:5422014Reaxys
CAS:124888-22-8ChemIDplus
Citations