MA026 (CHEBI:221183)

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CHEBI:221183 - MA026

ChEBI ID	CHEBI:221183
ChEBI Name	MA026
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C84H146N18O23
Net Charge	0
Average Mass	1776.195
Monoisotopic Mass	1775.08082
SMILES	CCCCCCCC(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC1COC(=O)C(C(C)CC)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC1=O)C(C)C
InChI	InChI=1S/C84H146N18O23/c1-18-20-21-22-23-24-50(103)40-66(108)89-56(35-42(3)4)76(116)94-55(29-34-67(109)110)71(111)90-53(27-32-64(87)106)74(114)100-68(47(13)14)82(122)97-59(38-45(9)10)79(119)92-52(26-31-63(86)105)73(113)99-61-41-125-84(124)70(49(17)19-2)102-75(115)54(28-33-65(88)107)93-77(117)57(36-43(5)6)95-72(112)51(25-30-62(85)104)91-78(118)58(37-44(7)8)96-80(120)60(39-46(11)12)98-83(123)69(48(15)16)101-81(61)121/h42-61,68-70,103H,18-41H2,1-17H3,(H2,85,104)(H2,86,105)(H2,87,106)(H2,88,107)(H,89,108)(H,90,111)(H,91,118)(H,92,119)(H,93,117)(H,94,116)(H,95,112)(H,96,120)(H,97,122)(H,98,123)(H,99,113)(H,100,114)(H,101,121)(H,102,115)(H,109,110)/t49?,50?,51?,52-,53-,54?,55-,56-,57?,58?,59-,60?,61?,68-,69?,70?/m0/s1
InChIKey	UUNSGSIHFUBGCM-XVRKXJHRSA-N

Species of Metabolite	Component	Source	Comments
Pseudomonas (ncbitaxon:286)	-	DOI (10.1002/ange.202015193)

Roles Classification

Chemical Role:

Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).

ChEBI Ontology

Outgoing Relation(s)
	MA026 (CHEBI:221183) is a cyclodepsipeptide (CHEBI:35213)

IUPAC Name
(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

IUPAC Name

(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[6,12-bis(3-amino-3-oxopropyl)-3-butan-2-yl-9,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-(3-hydroxydecanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid

Manual Xrefs	Databases
8461211	ChemSpider