CHEBI:221874 - Didemnin Y

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ChEBI Name Didemnin Y
ChEBI ID CHEBI:221874
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C87H138N14O26
Net Charge 0
Average Mass 1796.133
Monoisotopic Mass 1794.99067
InChI InChI=1S/C87H138N14O26/c1-16-18-19-20-21-24-54(102)44-69(107)91-56(31-35-66(88)104)77(113)92-57(32-36-67(89)105)78(114)93-58(33-37-68(90)106)79(115)94-59(34-38-70(108)109)86(122)126-52(12)82(118)100-39-22-25-61(100)84(120)98(13)63(42-47(5)6)80(116)97-73-51(11)125-87(123)64(43-53-27-29-55(124-15)30-28-53)99(14)85(121)62-26-23-40-101(62)83(119)60(41-46(3)4)95-76(112)50(10)74(111)75(48(7)8)127-71(110)45-65(103)72(49(9)17-2)96-81(73)117/h27-30,46-52,54,56-65,72-73,75,102-103H,16-26,31-45H2,1-15H3,(H2,88,104)(H2,89,105)(H2,90,106)(H,91,107)(H,92,113)(H,93,114)(H,94,115)(H,95,112)(H,96,117)(H,97,116)(H,108,109)/t49-,50-,51-,52-,54+,56-,57-,58-,59-,60-,61-,62-,63+,64-,65-,72-,73-,75-/m0/s1
InChIKey GXKAOWYTJPGGBI-BHTIDRDUSA-N
SMILES O=C1O[C@H]([C@H](NC(=O)[C@H](N(C(=O)[C@H]2N(C(=O)[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCCC)CCC(=O)N)CCC(=O)N)CCC(=O)N)CCC(=O)O)C)CCC2)C)CC(C)C)C(=O)N[C@H]([C@@H](O)CC(=O)O[C@@H](C(C)C)C([C@@H](C(N[C@H](C(N3[C@H](C(N([C@H]1CC4=CC=C(OC)C=C4)C)=O)CCC3)=O)CC(C)C)=O)C)=O)[C@H](CC)C)C
Metabolite of Species Details
Tistrella mobilis (NCBI:txid171437) 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 Didemnin Y (CHEBI:221874) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(4S)-4-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(3R)-3-hydroxydecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-[(2S)-1-[(2S)-2-[[(2R)-1-[[(3S,6S,8S,12S,13S,16S,17S,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-5-oxopentanoic acid
Manual Xref Database
24712842 ChemSpider
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