CHEBI:224888 - Syringopeptin, SP508 B

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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, SP508 B
ChEBI ID CHEBI:224888
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C106H174N24O27
Net Charge 0
Average Mass 2216.699
Monoisotopic Mass 2215.29803
InChI InChI=1S/C106H174N24O27/c1-24-28-29-30-31-32-33-34-35-37-69(133)51-80(134)117-72(27-4)105(155)130-47-36-38-79(130)100(150)128-83(57(13)14)103(153)123-75(48-53(5)6)97(147)113-58(15)85(135)110-62(19)91(141)122-76(49-54(7)8)98(148)127-82(56(11)12)102(152)116-60(17)87(137)111-65(22)92(142)126-81(55(9)10)101(151)115-59(16)86(136)109-61(18)88(138)119-71(26-3)94(144)129-84-66(23)157-106(156)77(50-67-39-41-68(132)42-40-67)124-96(146)74(44-46-108)121-95(145)73(43-45-107)120-90(140)64(21)112-93(143)70(25-2)118-89(139)63(20)114-99(149)78(52-131)125-104(84)154/h25-27,39-42,53-66,69,73-79,81-84,131-133H,24,28-38,43-52,107-108H2,1-23H3,(H,109,136)(H,110,135)(H,111,137)(H,112,143)(H,113,147)(H,114,149)(H,115,151)(H,116,152)(H,117,134)(H,118,139)(H,119,138)(H,120,140)(H,121,145)(H,122,141)(H,123,153)(H,124,146)(H,125,154)(H,126,142)(H,127,148)(H,128,150)(H,129,144)/b70-25-,71-26-,72-27-/t58?,59?,60?,61?,62?,63?,64?,65?,66-,69?,73?,74?,75?,76?,77?,78?,79?,81?,82?,83?,84-/m0/s1
InChIKey NWTWMUWVJZFILT-JTGXURGVSA-N
SMILES O=C/1NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O[C@H]([C@@H](C(NC(C(NC(C(N\C1=C/C)=O)C)=O)CO)=O)NC(=O)/C(/NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2N(C(=O)/C(/NC(=O)CC(O)CCCCCCCCCCC)=C/C)CCC2)C(C)C)CC(C)C)C)C)CC(C)C)C(C)C)C)C)C(C)C)C)C)=C/C)C)CC3=CC=C(O)C=C3)CCN)CCN)C
Metabolite of Species Details
Pseudomonas syringae (NCBI:txid317) See: PubMed
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, SP508 B (CHEBI:224888) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[1-[[(Z)-1-[[(15Z,24S,25S)-6,9-bis(2-aminoethyl)-15-ethylidene-21-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12,18,25-trimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-[(Z)-2-(3-hydroxytetradecanoylamino)but-2-enoyl]pyrrolidine-2-carboxamide
Manual Xref Database
78445479 ChemSpider
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