CHEBI:198385 - Micropeptin T1

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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 T1
ChEBI ID CHEBI:198385
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C55H70N8O13
Net Charge 0
Average Mass 1051.208
Monoisotopic Mass 1050.50623
InChI InChI=1S/C55H70N8O13/c1-6-7-9-18-44(65)57-39(24-26-46(67)68)49(69)61-48-32(4)76-55(75)47(31(2)3)60-51(71)42(29-35-30-56-38-17-13-12-16-37(35)38)62(5)54(74)43(28-33-14-10-8-11-15-33)63-45(66)25-23-40(53(63)73)58-50(70)41(59-52(48)72)27-34-19-21-36(64)22-20-34/h8,10-17,19-22,30-32,39-43,45,47-48,56,64,66H,6-7,9,18,23-29H2,1-5H3,(H,57,65)(H,58,70)(H,59,72)(H,60,71)(H,61,69)(H,67,68)/t32-,39+,40+,41+,42+,43+,45-,47+,48+/m1/s1
InChIKey WECHBPBIWSIRMG-NYNOFMBSSA-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)CC6=CC=C(O)C=C6)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 T1 (CHEBI:198385) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-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
24618513 ChemSpider
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