CHEBI:219907 - Pelgipeptin A

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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 Pelgipeptin A
ChEBI ID CHEBI:219907
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C52H88N12O12
Net Charge 0
Average Mass 1073.348
Monoisotopic Mass 1072.66447
InChI InChI=1S/C52H88N12O12/c1-27(2)22-36-47(70)57-35(18-21-55)46(69)64-43(31(9)10)51(74)61-37(23-28(3)4)48(71)62-39(26-65)52(75)76-40(29(5)6)25-41(66)56-33(16-19-53)45(68)63-42(30(7)8)50(73)58-34(17-20-54)44(67)60-38(49(72)59-36)24-32-14-12-11-13-15-32/h11-15,27-31,33-40,42-43,65H,16-26,53-55H2,1-10H3,(H,56,66)(H,57,70)(H,58,73)(H,59,72)(H,60,67)(H,61,74)(H,62,71)(H,63,68)(H,64,69)
InChIKey BKXFLPALZOSCBA-UHFFFAOYSA-N
SMILES O=C1OC(C(C)C)CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CC2=CC=CC=C2)C(NC(C(NC(C(NC(C(NC(C(NC1CO)=O)CC(C)C)=O)C(C)C)=O)CCN)=O)CC(C)C)=O)CCN)C(C)C)CCN
Metabolite of Species Details
Paenibacillus elgii (NCBI:txid189691) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing Pelgipeptin A (CHEBI:219907) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
12,21,27-tris(2-aminoethyl)-18-benzyl-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24,31-tri(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
Manual Xref Database
78444900 ChemSpider
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