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Compounds

COMPOUND NPA020117

STRUCTURE
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PROPERTIES
NPAID NPA020117
CLUSTER ID 149
NODE ID 141
NAME Arthrofactin A
FORMULA C64H111N11O20
MOLECULAR WEIGHT (Da) 1354.6490
ACCURATE MASS (Da) 1353.8007
ORIGIN ORGANISM TYPE Bacterium
ORIGIN GENUS Arthrobacter
ORIGIN SPECIES sp. MIS38
InChIKey UROZFFDPLXHNMZ-QLOBHGMZSA-N
InChI InChI=1S/C64H111N11O20/c1-15-18-19-20-21-22-39(78)27-48(79)65-40(23-32(4)5)54(84)68-44(28-49(80)81)58(88)75-53-38(14)95-64(94)45(29-50(82)83)70-61(91)51(36(12)16-2)74-62(92)52(37(13)17-3)73-60(90)47(31-77)72-57(87)42(25-34(8)9)67-59(89)46(30-76)71-56(86)41(24-33(6)7)66-55(85)43(26-35(10)11)69-63(53)93/h32-47,51-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,85)(H,67,89)(H,68,84)(H,69,93)(H,70,91)(H,71,86)(H,72,87)(H,73,90)(H,74,92)(H,75,88)(H,80,81)(H,82,83)/t36-,37-,38-,39?,40+,41+,42+,43-,44+,45+,46-,47+,51-,52+,53-/m0/s1
SMILES CCCCCCCC(O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC(=O)O)C(=O)O[C@H]1C
ORIGINAL ISOLATION REFERENCE
CITATION Morikawa, M; Daido, H; Takao, T; Murata, S, Shimonishi, Y; Imanaka, T A new lipopeptide biosurfactant produced by Arthrobacter sp. strain MIS38 Journal of Bacteriology 1993 175 (20) 6459-6466.
DOI 10.1128/jb.175.20.6459-6466.1993 PMID 8407822
ORIGINAL ISOLATION TAXONOMY
RANK NAME DB LINK NCBI
Domain Bacteria LPSN 2
Phylum Actinobacteria LPSN 201174
Class Actinobacteria LPSN -
Order Micrococcales LPSN 85006
Family Micrococcaceae LPSN 1268
Genus Arthrobacter LPSN 1663
REVISIONS
VERSION SMILES CITATION
Original Isolation CCCCCCCC(CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CC(C)C)CC(C)C)CO)CC(C)C)CO)[C@@H](C)CC)[C@@H](C)CC)CC(=O)O)C)O Morikawa, M; Daido, H; Takao, T; Murata, S, Shimonishi, Y; Imanaka, T A new lipopeptide biosurfactant produced by Arthrobacter sp. strain MIS38 Journal of Bacteriology 1993 175 (20) 6459-6466. DOI: 10.1128/jb.175.20.6459-6466.1993 PMID: 8407822
2 CCCCCCCC(O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC(=O)O)C(=O)O[C@H]1C Lange, Anna; Sun, Han; Pilger, Jens; Reinscheid, Uwe M; Gross, Harald Predicting the structure of cyclic lipopeptides by bioinformatics: structure revision of arthrofactin. ChemBioChem 2012 13 (18) 2671-5. DOI: 10.1002/cbic.201200532 PMID: 23169772
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