CHEBI:219913 - Pelgipeptin B

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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 B
ChEBI ID CHEBI:219913
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C53H90N12O12
Net Charge 0
Average Mass 1087.375
Monoisotopic Mass 1086.68012
InChI InChI=1S/C53H90N12O12/c1-11-32(10)44-52(75)59-35(18-21-55)45(68)61-39(25-33-15-13-12-14-16-33)50(73)60-37(23-28(2)3)48(71)58-36(19-22-56)47(70)64-43(31(8)9)51(74)62-38(24-29(4)5)49(72)63-40(27-66)53(76)77-41(30(6)7)26-42(67)57-34(17-20-54)46(69)65-44/h12-16,28-32,34-41,43-44,66H,11,17-27,54-56H2,1-10H3,(H,57,67)(H,58,71)(H,59,75)(H,60,73)(H,61,68)(H,62,74)(H,63,72)(H,64,70)(H,65,69)
InChIKey MPFVYQZRZAOSRX-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(CC)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 B (CHEBI:219913) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
12,21,27-tris(2-aminoethyl)-18-benzyl-24-butan-2-yl-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,31-di(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
78444901 ChemSpider
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