CHEBI:52550 - theopalauamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name theopalauamide
ChEBI ID CHEBI:52550
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C76H99BrN16O27
Net Charge 0
Average Mass 1748.59400
Monoisotopic Mass 1746.60489
InChI InChI=1S/C76H99BrN16O27/c1-35(17-18-38-11-6-4-7-12-38)23-51(98)44-27-56(102)82-49(31-94)69(112)87-48-30-92-29-42(93(34-92)75-63(106)62(105)60(103)53(33-96)120-75)25-46(66(109)90-58(37(3)97)73(116)88-50(32-95)70(113)85-45(65(108)84-44)24-39-13-8-5-9-14-39)81-55(101)16-10-15-43(76(118)119)83-71(114)52(99)28-80-72(115)57(36(2)40-19-21-41(77)22-20-40)89-74(117)59(61(104)64(79)107)91-67(110)47(26-54(78)100)86-68(48)111/h4-9,11-14,17-23,29,34,36-37,43-53,57-63,75,94-99,103-106H,10,15-16,24-28,30-33H2,1-3H3,(H16-,78,79,80,81,82,83,84,85,86,87,88,89,90,91,100,101,102,107,108,109,110,111,112,113,114,115,116,117,118,119)/b18-17+,35-23+/t36-,37-,43-,44-,45-,46-,47-,48+,49-,50-,51-,52+,53+,57-,58-,59-,60-,61+,62-,63+,75+/m0/s1
InChIKey WYWWBYFHNAICRK-OYJWPUFYSA-N
SMILES C[C@H](O)[C@@H]1NC(=O)[C@@H]2Cc3c[n+](C[C@@H](NC(=O)[C@H](CO)NC(=O)C[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CO)NC1=O)[C@@H](O)\C=C(C)\C=C\c1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](O)C(N)=O)C(=O)N[C@@H]([C@@H](C)c1ccc(Br)cc1)C(=O)NC[C@@H](O)C(=O)N[C@@H](CCCC(=O)N2)C([O-])=O)cn3[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
Biological Role(s): antifungal agent
An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing theopalauamide (CHEBI:52550) has role antifungal agent (CHEBI:35718)
theopalauamide (CHEBI:52550) is a glycopeptide (CHEBI:24396)
theopalauamide (CHEBI:52550) is a homodetic cyclic peptide (CHEBI:24613)
IUPAC Name
(1S,7S,10R,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-[(1S)-1-(4-bromophenyl)ethyl]-44-(β-D-galactopyranosyl)-10-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-30-[(1S,2E,4E)-1-hydroxy-3-methyl-5-phenylpenta-2,4-dien-1-yl]-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44-tridecaaza-46-azoniatricyclo[21.18.6.143,46]octatetraconta-43(48),45-diene-7-carboxylate
Synonym Source
C3.1,C3.7-[3-(β-D-galactopyranosyl)-1H-imidazolium-4,1-diyl]-1,12-anhydro[L-alanyl-L-allothreonyl-L-seryl-L-phenylalanyl-(3S,4S,5E,7E)-3-amino-4-hydroxy-6-methyl-8-phenylocta-5,7-dienoyl-L-seryl-D-alanyl-L-asparaginyl-(3R)-3-hydroxy-L-asparaginyl-(βS)-4-bromo-β-methyl-L-phenylalanyl-(2R)-2-hydroxy-β-alanyl-(5S)-5-amino-5-carboxylatopentanoyl] IUPAC
Registry Number Type Source
7955798 Beilstein Registry Number Beilstein
Last Modified
08 July 2015