CHEBI:219622 - Syringopeptin 25A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Syringopeptin 25A
ChEBI ID CHEBI:219622
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C113H183N27O30
Net Charge 0
Average Mass 2399.866
Monoisotopic Mass 2398.36242
InChI InChI=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
InChIKey UMIOOXCZNZIVGY-KALDKNCFSA-N
SMILES O=C1OC([C@H](N=C(O)/C(/N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)/C(/N=C(O)[C@@H](N=C(O)/C(/N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H]2N(C(=O)/C(/N=C(O)CC(O)CCCCCCC)=C/C)CCC2)C(C)C)C)C)C(C)C)CC(C)C)C)C)=C/C)C(C)C)=C/C)C)C(C)C)C)C)=C/C)C(O)=N[C@H](C(O)=N[C@H](C(O)=N[C@@H](C(C)C)C(=N[C@H](C(=N[C@H](C(=N[C@H](C(=N[C@H]1CC3=CC=C(O)C=C3)O)CCN)O)CCN)O)C)O)C)CO)C
Metabolite of Species Details
Pseudomonas syringae pv. syringae (NCBI:txid321) See: DOI
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
78438707 ChemSpider
View more database links