CHEBI:210028 - Myropeptin A2

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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 Myropeptin A2
ChEBI ID CHEBI:210028
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information No supplier information found for this compound.
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Formula C88H150N20O22
Net Charge 0
Average Mass 1840.286
Monoisotopic Mass 1839.12336
InChI InChI=1S/C88H150N20O22/c1-27-28-29-30-31-32-33-34-35-42-58(110)96-86(21,22)75(128)107-48-37-40-55(107)65(118)99-84(17,18)73(126)105-88(25,26)77(130)108-49-38-41-56(108)66(119)100-83(15,16)72(125)104-87(23,24)76(129)106-47-36-39-54(106)64(117)93-53(4)63(116)97-78(5,6)67(120)89-45-43-57(109)92-52(3)62(115)98-82(13,14)71(124)101-79(7,8)68(121)90-46-44-59(111)95-81(11,12)70(123)103-85(19,20)74(127)102-80(9,10)69(122)94-51(2)61(114)91-50-60(112)113/h51-56H,27-50H2,1-26H3,(H,89,120)(H,90,121)(H,91,114)(H,92,109)(H,93,117)(H,94,122)(H,95,111)(H,96,110)(H,97,116)(H,98,115)(H,99,118)(H,100,119)(H,101,124)(H,102,127)(H,103,123)(H,104,125)(H,105,126)(H,112,113)/t51-,52-,53-,54-,55-,56-/m0/s1
InChIKey SVILHBHLAGERMJ-FMBXVYBVSA-N
SMILES O=C(N1[C@H](C(=O)NC(C(=O)NC(C(=O)N2[C@H](C(=O)N[C@H](C(=O)NC(C(=O)NCCC(=O)N[C@H](C(=O)NC(C(=O)NC(C(=O)NCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)NCC(=O)O)C)(C)C)(C)C)(C)C)(C)C)(C)C)C)(C)C)C)CCC2)(C)C)(C)C)CCC1)C(NC(=O)C(NC(=O)[C@H]3N(C(=O)C(NC(=O)CCCCCCCCCCC)(C)C)CCC3)(C)C)(C)C
Metabolite of Species Details
Myrothecium (NCBI:txid5531) 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 Myropeptin A2 (CHEBI:210028) is a peptide (CHEBI:16670)
IUPAC Name
2-[[(2S)-2-[[2-[[2-[[2-[3-[[2-[[2-[[(2S)-2-[3-[[2-[[(2S)-2-[[(2S)-1-[2-[[2-[[(2S)-1-[2-[[2-[[(2S)-1-[2-(dodecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]acetic acid