CHEBI:198231 - Micropeptin T2

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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 Micropeptin T2
ChEBI ID CHEBI:198231
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C52H73N9O12
Net Charge 0
Average Mass 1016.207
Monoisotopic Mass 1015.53787
InChI InChI=1S/C52H73N9O12/c1-6-7-9-21-41(62)55-37(23-25-43(64)65)47(67)59-45-31(4)73-52(72)44(30(2)3)58-48(68)39(28-33-29-54-35-19-13-12-18-34(33)35)60(5)51(71)40(27-32-16-10-8-11-17-32)61-42(63)24-22-38(50(61)70)57-46(66)36(56-49(45)69)20-14-15-26-53/h8,10-13,16-19,29-31,36-40,42,44-45,54,63H,6-7,9,14-15,20-28,53H2,1-5H3,(H,55,62)(H,56,69)(H,57,66)(H,58,68)(H,59,67)(H,64,65)/t31-,36+,37+,38+,39+,40+,42-,44+,45+/m1/s1
InChIKey DZYIOZFQWKUHBQ-WXCLYRHNSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CCCCC)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1C(C)C)=O)CC=3C4=C(C=CC=C4)NC3)C)=O)CC5=CC=CC=C5)C2=O)O)CCCCN)C
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 Micropeptin T2 (CHEBI:198231) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(hexanoylamino)-5-oxopentanoic acid
Manual Xref Database
23314456 ChemSpider
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