CHEBI:199926 - Micropeptin LH1048

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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 LH1048
ChEBI ID CHEBI:199926
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C52H76N10O13
Net Charge 0
Average Mass 1049.237
Monoisotopic Mass 1048.55933
InChI InChI=1S/C52H76N10O13/c1-6-7-8-9-13-18-40(64)56-36(24-26-42(66)67)46(69)60-44-31(4)75-51(74)43(30(2)3)59-47(70)38(28-33-19-21-34(63)22-20-33)61(5)50(73)39(29-32-15-11-10-12-16-32)62-41(65)25-23-37(49(62)72)58-45(68)35(57-48(44)71)17-14-27-55-52(53)54/h10-12,15-16,19-22,30-31,35-39,41,43-44,63,65H,6-9,13-14,17-18,23-29H2,1-5H3,(H,56,64)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,66,67)(H4,53,54,55)/t31-,35+,36+,37+,38+,39+,41-,43+,44+/m1/s1
InChIKey CUCYHZCOKFGZNB-ZPBSQBHBSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)[C@@H](NC(=O)CCCCCCC)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)CC3=CC=C(O)C=C3)C)=O)CC4=CC=CC=C4)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 LH1048 (CHEBI:199926) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-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]-4-(octanoylamino)-5-oxopentanoic acid
Manual Xref Database
78436555 ChemSpider
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