EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:219622 - Syringopeptin 25A

ChEBI IDCHEBI:219622
ChEBI NameSyringopeptin 25A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC113H183N27O30
Net Charge0
Average Mass2399.866
Monoisotopic Mass2398.36242
SMILESC/C=C(\N=C(O)CC(O)CCCCCCC)C(=O)N1CCC[C@H]1C(O)=N[C@H](C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N/C(=C\C)C(O)=N[C@H](C(O)=N/C(=C\C)C(O)=N[C@@H](C)C(O)=N[C@H](C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N/C(=C\C)C(O)=N[C@@H]1C(O)=N[C@@H](CO)C(O)=N[C@@H](C)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](CCN)C(O)=N[C@@H](CCN)C(O)=N[C@@H](Cc2ccc(O)cc2)C(=O)OC1C)C(C)C)C(C)C)C(C)C)C(C)C
InChIInChI=1S/C113H183N27O30/c1-28-33-34-35-36-38-71(143)51-82(144)125-75(32-5)112(168)140-48-37-39-81(140)105(161)138-85(56(12)13)108(164)123-61(20)91(147)118-65(24)95(151)136-86(57(14)15)110(166)131-78(49-53(6)7)103(159)120-59(18)89(145)116-62(21)92(148)126-73(30-3)99(155)137-87(58(16)17)109(165)128-72(29-2)98(154)119-66(25)96(152)134-83(54(8)9)106(162)122-60(19)90(146)117-63(22)93(149)127-74(31-4)100(156)139-88-68(27)170-113(169)79(50-69-40-42-70(142)43-41-69)132-102(158)77(45-47-115)130-101(157)76(44-46-114)129-94(150)64(23)124-107(163)84(55(10)11)135-97(153)67(26)121-104(160)80(52-141)133-111(88)167/h29-32,40-43,53-68,71,76-81,83-88,141-143H,28,33-39,44-52,114-115H2,1-27H3,(H,116,145)(H,117,146)(H,118,147)(H,119,154)(H,120,159)(H,121,160)(H,122,162)(H,123,164)(H,124,163)(H,125,144)(H,126,148)(H,127,149)(H,128,165)(H,129,150)(H,130,157)(H,131,166)(H,132,158)(H,133,167)(H,134,152)(H,135,153)(H,136,151)(H,137,155)(H,138,161)(H,139,156)/b72-29-,73-30-,74-31-,75-32-/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68?,71?,76-,77-,78-,79-,80-,81-,83-,84-,85-,86-,87-,88-/m0/s1
InChIKeyUMIOOXCZNZIVGY-KALDKNCFSA-N
Species of MetaboliteComponentSourceComments
Pseudomonas syringae pv. syringae (ncbitaxon:321) - DOI (10.1016/0014-5793(91)81115-O)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Syringopeptin 25A (CHEBI:219622) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
(2S)-N-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(Z)-1-[(2S)-1-[(Z)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(Z)-1-[[(3S,6S,9S,12S,15S,18S,21S,24S)-6,9-bis(2-aminoethyl)-5,8,11,14,17,20,23-heptahydroxy-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2-oxo-15-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacosa-4,7,10,13,16,19,22-heptaen-24-yl]imino]-1-hydroxybut-2-en-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-1-[(Z)-2-(1,3-dihydroxydecylideneamino)but-2-enoyl]pyrrolidine-2-carboximidic acid
Manual XrefsDatabases
78438707ChemSpider