CHEBI:205128 - Prenylagaramide 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 Prenylagaramide A
ChEBI ID CHEBI:205128
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C54H68N10O14
Net Charge 0
Average Mass 1081.194
Monoisotopic Mass 1080.49165
InChI InChI=1S/C54H68N10O14/c1-31(2)22-24-78-36-18-16-35(17-19-36)27-38-48(71)56-30-45(68)63-47(32(3)65)53(76)57-29-44(67)58-37(20-21-46(69)70)49(72)59-39(25-33-11-6-4-7-12-33)50(73)60-40(26-34-13-8-5-9-14-34)51(74)62-41(28-43(55)66)54(77)64-23-10-15-42(64)52(75)61-38/h4-9,11-14,16-19,22,32,37-42,47,65H,10,15,20-21,23-30H2,1-3H3,(H2,55,66)(H,56,71)(H,57,76)(H,58,67)(H,59,72)(H,60,73)(H,61,75)(H,62,74)(H,63,68)(H,69,70)/t32-,37+,38+,39+,40+,41+,42+,47+/m1/s1
InChIKey LXDPLRBOMKUKGF-DEOTVAGQSA-N
SMILES O=C1N2[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H]1CC(=O)N)=O)CC3=CC=CC=C3)=O)CC4=CC=CC=C4)=O)CCC(=O)O)=O)[C@H](O)C)CC5=CC=C(OCC=C(C)C)C=C5)CCC2
Metabolite of Species Details
Oscillatoria (NCBI:txid1158) 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 )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing Prenylagaramide A (CHEBI:205128) is a oligopeptide (CHEBI:25676)
IUPAC Name
3-[(3S,6S,9S,12S,18S,24S,27S)-3-(2-amino-2-oxoethyl)-6,9-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-12-yl]propanoic acid
Manual Xref Database
8923994 ChemSpider
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