CHEBI:210418 - Micropeptin SD944

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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 SD944
ChEBI ID CHEBI:210418
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C46H72N8O13
Net Charge 0
Average Mass 945.125
Monoisotopic Mass 944.52188
InChI InChI=1S/C46H72N8O13/c1-8-10-11-15-34(56)48-32(24-36(58)59)41(61)52-38-27(6)67-46(66)37(25(3)4)51-42(62)33(23-28-16-18-29(55)19-17-28)53(7)45(65)39(26(5)9-2)54-35(57)21-20-31(44(54)64)50-40(60)30(49-43(38)63)14-12-13-22-47/h16-19,25-27,30-33,35,37-39,55,57H,8-15,20-24,47H2,1-7H3,(H,48,56)(H,49,63)(H,50,60)(H,51,62)(H,52,61)(H,58,59)/t26-,27+,30-,31-,32-,33-,35+,37-,38-,39-/m0/s1
InChIKey UWSQTXKVROPVDK-FRRHCMSHSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CCCCC)CC(=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)CC3=CC=C(O)C=C3)C)=O)[C@H](CC)C)C2=O)O)CCCCN)C
Metabolite of Species Details
Microcystis aeruginosa (NCBI:txid1126) See: DOI
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 SD944 (CHEBI:210418) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(4-aminobutyl)-2-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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]-3-(hexanoylamino)-4-oxobutanoic acid
Manual Xref Database
8757090 ChemSpider
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