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Compounds

COMPOUND NPA028599

STRUCTURE
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EXTERNAL LINKS
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PROPERTIES
NPAID NPA028599
CLUSTER ID 8545
NODE ID 5785
NAME Polytheonamide B
FORMULA C219H376N60O72S
MOLECULAR WEIGHT (Da) 5033.8320
ACCURATE MASS (Da) 5030.7326
ORIGIN ORGANISM TYPE Bacterium
ORIGIN GENUS Entotheonella
ORIGIN SPECIES factor
InChIKey RGFCRAHTPKNZJI-QMBUVTTKSA-N
InChI InChI=1S/C219H376N60O72S/c1-68-97(10)141(184(325)253-115(81-127(291)227-62)175(316)261-140(96(8)9)183(324)268-146(148(302)190(331)230-65)188(329)242-104(17)166(307)250-114(80-126(290)226-61)174(315)260-139(95(6)7)182(323)256-118(92-280)179(320)262-138(94(4)5)181(322)252-111(77-123(223)287)177(318)276-159(216(51,52)93-352(67)351)203(344)254-110(76-122(222)286)171(312)249-109(71-72-120(220)284)170(311)266-144(107(20)281)187(328)267-145(108(21)282)205(346)347)263-172(313)113(79-125(289)225-60)248-134(298)88-239-194(335)161(218(55,56)349)279-202(343)156(213(43,44)45)272-189(330)147(149(303)191(332)231-66)269-185(326)142(98(11)69-2)264-173(314)112(78-124(288)224-59)247-133(297)85-232-130(294)84-233-164(305)102(15)244-204(345)162(219(57,58)350)278-186(327)143(99(12)75-121(221)285)265-176(317)116(82-128(292)228-63)255-198(339)150(207(25,26)27)257-135(299)89-235-163(304)100(13)240-132(296)87-238-193(334)160(217(53,54)348)277-178(319)117(83-129(293)229-64)251-167(308)105(18)245-195(336)152(209(31,32)33)270-168(309)103(16)241-131(295)86-234-165(306)101(14)243-196(337)153(210(34,35)36)273-200(341)155(212(40,41)42)271-169(310)106(19)246-197(338)154(211(37,38)39)274-201(342)157(214(46,47)48)275-199(340)151(208(28,29)30)258-136(300)91-237-192(333)158(215(49,50)70-3)259-137(301)90-236-180(321)119(283)73-74-206(22,23)24/h94-118,138-162,280-282,302-303,348-350H,68-93H2,1-67H3,(H2,220,284)(H2,221,285)(H2,222,286)(H2,223,287)(H,224,288)(H,225,289)(H,226,290)(H,227,291)(H,228,292)(H,229,293)(H,230,331)(H,231,332)(H,232,294)(H,233,305)(H,234,306)(H,235,304)(H,236,321)(H,237,333)(H,238,334)(H,239,335)(H,240,296)(H,241,295)(H,242,329)(H,243,337)(H,244,345)(H,245,336)(H,246,338)(H,247,297)(H,248,298)(H,249,312)(H,250,307)(H,251,308)(H,252,322)(H,253,325)(H,254,344)(H,255,339)(H,256,323)(H,257,299)(H,258,300)(H,259,301)(H,260,315)(H,261,316)(H,262,320)(H,263,313)(H,264,314)(H,265,317)(H,266,311)(H,267,328)(H,268,324)(H,269,326)(H,270,309)(H,271,310)(H,272,330)(H,273,341)(H,274,342)(H,275,340)(H,276,318)(H,277,319)(H,278,327)(H,279,343)(H,346,347)/t97-,98-,99-,100-,101-,102-,103-,104-,105-,106+,107+,108+,109-,110+,111+,112+,113+,114+,115+,116+,117+,118+,138-,139-,140-,141-,142-,143-,144+,145-,146+,147+,148+,149+,150+,151+,152-,153-,154+,155+,156+,157-,158+,159+,160+,161-,162-,352+/m0/s1
SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NC)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NC)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NC)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NC)NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)C(=O)CCC(C)(C)C)C(C)(C)CC)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)O)C(C)(C)C)[C@@H](C)CC(N)=O)C(C)(C)O)[C@@H](C)CC)[C@@H](O)C(=O)NC)C(C)(C)C)C(C)(C)O)C(=O)N[C@H](CC(=O)NC)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)NC)C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)(C)C[S@@](C)=O)C(C)C)C(C)C)[C@@H](O)C(=O)NC)C(C)C
ORIGINAL ISOLATION REFERENCE
CITATION Wilson MC; Mori T; Rückert C; Uria AR; Helf MJ; Takada K; Gernert C; Steffens UA; Heycke N; Schmitt S; Rinke C; Helfrich EJ; Brachmann AO; Gurgui C; Wakimoto T; Kracht M; Crüsemann M; Hentschel U; Abe I; Matsunaga S; Kalinowski J; Takeyama H; Piel J An environmental bacterial taxon with a large and distinct metabolic repertoire. Nature 2014 506 (7486) 58-62.
DOI 10.1038/nature12959 PMID 24476823
ORIGINAL ISOLATION TAXONOMY
RANK NAME DB LINK NCBI
Domain Bacteria LPSN 2
Phylum Proteobacteria LPSN 1224
Class Deltaproteobacteria LPSN 28221
Genus Entotheonella LPSN 93171
CLASSYFIRE
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