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Compounds

COMPOUND NPA033465

STRUCTURE
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PROPERTIES
NPAID NPA033465
CLUSTER ID 987
NODE ID 851
NAME Kahalalide A
FORMULA C46H67N7O11
MOLECULAR WEIGHT (Da) 894.0800
ACCURATE MASS (Da) 893.4899
ORIGIN ORGANISM TYPE Bacterium
ORIGIN GENUS Candidatus-Endobryopsis
ORIGIN SPECIES kahalalidefaciens
InChIKey WEBZVDAMOOBHRC-XANYQRGZSA-N
InChI InChI=1S/C46H67N7O11/c1-9-27(6)39(56)47-35(23-31-18-14-11-15-19-31)43(60)53-38-29(8)64-46(63)36(24-54)51-44(61)37(28(7)55)52-42(59)33(21-26(4)5)48-41(58)34(22-30-16-12-10-13-17-30)49-40(57)32(20-25(2)3)50-45(38)62/h10-19,25-29,32-38,54-55H,9,20-24H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,62)(H,51,61)(H,52,59)(H,53,60)/t27-,28+,29+,32+,33+,34+,35+,36-,37-,38-/m0/s1
SMILES CC[C@H](C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O[C@@H]1C
ORIGINAL ISOLATION REFERENCE
CITATION Zan, Jindong; Li, Zhiyuan; Diarey Tianero; Davis, Jeanette; Hill, Russell T.; Donia, Mohamed S. A microbial factory for defensive kahalalides in a tripartite marine symbiosis Science 2019 364 (6445) None.
DOI 10.1126/science.aaw6732 PMID 31196985
ORIGINAL ISOLATION TAXONOMY
RANK NAME DB LINK NCBI
Domain Bacteria LPSN 2
Phylum Bacteroidetes LPSN 976
Class Flavobacteriia LPSN 117743
Order Flavobacteriales LPSN 200644
Family Flavobacteriaceae LPSN 49546
Genus Candidatus-Endobryopsis LPSN -
REVISIONS
VERSION SMILES CITATION
Original Isolation CCC(C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O[C@H]1C Zan, Jindong; Li, Zhiyuan; Diarey Tianero; Davis, Jeanette; Hill, Russell T.; Donia, Mohamed S. A microbial factory for defensive kahalalides in a tripartite marine symbiosis Science 2019 364 (6445) None. DOI: 10.1126/science.aaw6732 PMID: 31196985
2 CC[C@H](C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O[C@@H]1C Bourel-Bonnet, Line; Rao, Karumanchi V; Hamann, Mark T; Ganesan, A Solid-phase total synthesis of kahalalide A and related analogues. Journal of Medicinal Chemistry 2005 48 (5) 1330-5. DOI: 10.1021/jm049841x PMID: 15743176
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