CHEBI:198975 - Micropeptin SF995

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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 SF995
ChEBI ID CHEBI:198975
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C48H73N11O12
Net Charge 0
Average Mass 996.177
Monoisotopic Mass 995.54402
InChI InChI=1S/C48H73N11O12/c1-8-10-11-18-35(60)53-33(23-37(62)63)42(65)57-39-27(6)71-47(70)38(25(3)4)56-43(66)34(22-28-24-52-30-16-13-12-15-29(28)30)58(7)46(69)40(26(5)9-2)59-36(61)20-19-32(45(59)68)55-41(64)31(54-44(39)67)17-14-21-51-48(49)50/h12-13,15-16,24-27,31-34,36,38-40,52,61H,8-11,14,17-23H2,1-7H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,49,50,51)/t26-,27+,31-,32-,33-,34-,36+,38-,39-,40-/m0/s1
InChIKey TWXCIJLXMTYXKC-ASZZHDLXSA-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)CC=3C4=C(C=CC=C4)NC3)C)=O)[C@H](CC)C)C2=O)O)CCCN=C(N)N)C
Metabolite of Species Details
Microcystisspecies (NCBI:txid1127) 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 SF995 (CHEBI:198975) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(3S)-4-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-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]-3-(hexanoylamino)-4-oxobutanoic acid
Manual Xref Database
8781376 ChemSpider
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