CHEBI:201995 - Ecumicin

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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 Ecumicin
ChEBI ID CHEBI:201995
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C83H134N14O17
Net Charge 0
Average Mass 1600.066
Monoisotopic Mass 1599.00514
InChI InChI=1S/C83H134N14O17/c1-29-49(18)68(96(26)80(109)62(45(10)11)87-75(104)66(47(14)15)92(21)22)76(105)90-64-51(20)114-83(112)63(46(12)13)89-74(103)65(70(99)52-34-31-30-32-35-52)91-73(102)59(42(4)5)85-72(101)56(39-53-40-84-54-36-33-37-57(113-28)58(53)54)94(24)82(111)67(48(16)17)95(25)79(108)61(44(8)9)86-71(100)55(38-41(2)3)93(23)78(107)60(43(6)7)88-77(106)69(50(19)98)97(27)81(64)110/h30-37,40-51,55-56,59-70,84,98-99H,29,38-39H2,1-28H3,(H,85,101)(H,86,100)(H,87,104)(H,88,106)(H,89,103)(H,90,105)(H,91,102)/t49-,50-,51-,55+,56+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70-/m1/s1
InChIKey NFPKVSAWAVSWGF-SVJFMMICSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C)C)C(C)C)C(C)C)C)[C@@H](CC)C)C(=O)N([C@H](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](C(N[C@H]1C(C)C)=O)[C@H](O)C2=CC=CC=C2)=O)C(C)C)=O)CC=3C4=C(OC)C=CC=C4NC3)C)=O)C(C)C)C)=O)CC(C)C)C)C(C)C)[C@H](O)C)C)C
Metabolite of Species Details
Nonomuraeaspecies MJM5123 (NCBI:txid1562372) 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 )
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ChEBI Ontology
Outgoing Ecumicin (CHEBI:201995) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2S,3R)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide
Manual Xref Database
78440118 ChemSpider
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