Syringopeptin SP508 A (CHEBI:197812)

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CHEBI:197812 - Syringopeptin SP508 A

ChEBI ID	CHEBI:197812
ChEBI Name	Syringopeptin SP508 A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C104H170N24O27
Net Charge	0
Average Mass	2188.645
Monoisotopic Mass	2187.26673
SMILES	C/C=C(\NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)/C(=C/C)NC(=O)CC(O)CCCCCCCCC)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H]1C(=O)NC(CO)C(=O)NC(C)C(=O)N/C(=C\C)C(=O)NC(C)C(=O)NC(CCN)C(=O)NC(CCN)C(=O)NC(Cc2ccc(O)cc2)C(=O)O[C@H]1C
InChI	InChI=1S/C104H170N24O27/c1-24-28-29-30-31-32-33-35-67(131)49-78(132)115-70(27-4)103(153)128-45-34-36-77(128)98(148)126-81(55(13)14)101(151)121-73(46-51(5)6)95(145)111-56(15)83(133)108-60(19)89(139)120-74(47-52(7)8)96(146)125-80(54(11)12)100(150)114-58(17)85(135)109-63(22)90(140)124-79(53(9)10)99(149)113-57(16)84(134)107-59(18)86(136)117-69(26-3)92(142)127-82-64(23)155-104(154)75(48-65-37-39-66(130)40-38-65)122-94(144)72(42-44-106)119-93(143)71(41-43-105)118-88(138)62(21)110-91(141)68(25-2)116-87(137)61(20)112-97(147)76(50-129)123-102(82)152/h25-27,37-40,51-64,67,71-77,79-82,129-131H,24,28-36,41-50,105-106H2,1-23H3,(H,107,134)(H,108,133)(H,109,135)(H,110,141)(H,111,145)(H,112,147)(H,113,149)(H,114,150)(H,115,132)(H,116,137)(H,117,136)(H,118,138)(H,119,143)(H,120,139)(H,121,151)(H,122,144)(H,123,152)(H,124,140)(H,125,146)(H,126,148)(H,127,142)/b68-25-,69-26-,70-27-/t56?,57?,58?,59?,60?,61?,62?,63?,64-,67?,71?,72?,73?,74?,75?,76?,77?,79?,80?,81?,82-/m0/s1
InChIKey	HHDQRNAQGXUIRL-ZUVLKGGBSA-N

Species of Metabolite	Component	Source	Comments
Pseudomonas syringae (ncbitaxon:317)	-	PubMed (16304170)

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 SP508 A (CHEBI:197812) 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-hydroxydodecanoylamino)but-2-enoyl]pyrrolidine-2-carboxamide

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-hydroxydodecanoylamino)but-2-enoyl]pyrrolidine-2-carboxamide

Manual Xrefs	Databases
78445473	ChemSpider