CHEBI:230990 - Proctolin

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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 Proctolin
ChEBI ID CHEBI:230990
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H48N8O8
Net Charge 0
Average Mass 648.762
Monoisotopic Mass 648.35951
InChI InChI=1S/C30H48N8O8/c1-16(2)14-22(28(44)38-13-5-7-23(38)27(43)37-24(17(3)39)29(45)46)36-26(42)21(15-18-8-10-19(40)11-9-18)35-25(41)20(31)6-4-12-34-30(32)33/h8-11,16-17,20-24,39-40H,4-7,12-15,31H2,1-3H3,(H,35,41)(H,36,42)(H,37,43)(H,45,46)(H4,32,33,34)/t17-,20+,21+,22+,23+,24+/m1/s1
InChIKey KKUPPLMEDQDAJX-UEHMALFGSA-N
SMILES O=C(N1[C@@H](CCC1)C(=O)N[C@@H]([C@H](O)C)C(O)=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)CC2=CC=C(O)C=C2)CC(C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). 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 Proctolin (CHEBI:230990) is a peptide (CHEBI:16670)
IUPAC Name
(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
Manual Xrefs Databases
110337 ChemSpider
G12256 KEGG GLYCAN
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