CHEBI:185740 - Lyciumin C

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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 Lyciumin C
ChEBI ID CHEBI:185740
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C50H59N9O12
Net Charge 0
Average Mass 978.073
Monoisotopic Mass 977.42832
InChI InChI=1S/C50H59N9O12/c1-27(2)41-47(67)53-34(22-28-10-5-4-6-11-28)43(63)55-37(26-60)45(65)54-36(50(70)71-3)24-30-25-59(38-13-8-7-12-32(30)38)42(48(68)56-41)57-44(64)35(23-29-15-17-31(61)18-16-29)52-46(66)39-14-9-21-58(39)49(69)33-19-20-40(62)51-33/h4-8,10-13,15-18,25,27,33-37,39,41-42,60-61H,9,14,19-24,26H2,1-3H3,(H,51,62)(H,52,66)(H,53,67)(H,54,65)(H,55,63)(H,56,68)(H,57,64)/t33-,34-,35-,36-,37-,39-,41-,42+/m0/s1
InChIKey HCCOYHQCWLIMRA-HDNCMCGHSA-N
SMILES O=C(N1[C@@H](CCC1)C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H]3N4C=5C(C(=C4)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)C(C)C)CC6=CC=CC=C6)CO)C(OC)=O)=CC=CC5)[C@H]7NC(=O)CC7
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
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 Lyciumin C (CHEBI:185740) is a oligopeptide (CHEBI:25676)
IUPAC Name
methyl (2R,5S,8S,11S,14S)-8-benzyl-11-(hydroxymethyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylate
Manual Xref Database
24712049 ChemSpider
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