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Compounds

COMPOUND NPA017072

STRUCTURE
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PROPERTIES
NPAID NPA017072
CLUSTER ID 514
NODE ID 460
NAME Culicinin D
FORMULA C63H115N11O13
MOLECULAR WEIGHT (Da) 1234.6770
ACCURATE MASS (Da) 1233.8676
ORIGIN ORGANISM TYPE Fungus
ORIGIN GENUS Culicinomyces
ORIGIN SPECIES clavisporus, strain LL-12I252
InChIKey CFLQJUVAEKRCNF-SANVKYMSSA-N
InChI InChI=1S/C63H115N11O13/c1-17-20-21-22-25-41(8)35-48(54(81)67-47(33-40(6)7)55(82)71-61(11,12)58(85)69-46(32-39(4)5)53(80)65-28-27-51(78)66-43(10)38-64-29-31-75)70-59(86)62(13,14)73-60(87)63(15,16)72-56(83)49(36-42(9)34-45(77)37-44(76)19-3)68-57(84)50-26-23-30-74(50)52(79)24-18-2/h39-43,45-50,64,75,77H,17-38H2,1-16H3,(H,65,80)(H,66,78)(H,67,81)(H,68,84)(H,69,85)(H,70,86)(H,71,82)(H,72,83)(H,73,87)/t41-,42-,43+,45-,46+,47+,48+,49+,50+/m1/s1
SMILES CCCCCC[C@@H](C)C[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C[C@H](C)C[C@@H](O)CC(=O)CC)NC(=O)[C@@H]1CCCN1C(=O)CCC)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)N[C@@H](C)CNCCO
ORIGINAL ISOLATION REFERENCE
CITATION He, Haiyin; Janso, Jeffrey E.; Yang, Hui Y.; Bernan, Valerie S.; Lin, Shuo L.; Yu, Ker Culicinin D, an Antitumor Peptaibol Produced by the Fungus Culicinomyces clavisporus, strain LL-12I252 Journal of Natural Products 2006 69 (5) 736-741.
DOI 10.1021/np058133r PMID 16724832
ORIGINAL ISOLATION TAXONOMY
RANK NAME DB LINK NCBI
Domain Eukarya - 2759
Kingdom Fungi MycoBank 4751
Phylum Ascomycota MycoBank 4890
Genus Culicinomyces MycoBank 150370
REVISIONS
VERSION SMILES CITATION
Original Isolation CCCCCCC(C)C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)NC(C)CNCCO)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)CC(CC(=O)CC)O)NC(=O)[C@@H]1CCCN1C(=O)CCC He, Haiyin; Janso, Jeffrey E.; Yang, Hui Y.; Bernan, Valerie S.; Lin, Shuo L.; Yu, Ker Culicinin D, an Antitumor Peptaibol Produced by the Fungus Culicinomyces clavisporus, strain LL-12I252 Journal of Natural Products 2006 69 (5) 736-741. DOI: 10.1021/np058133r PMID: 16724832
2 CCCCCC[C@@H](C)C[C@H](NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@H](C[C@H](C)C[C@@H](O)CC(=O)CC)NC(=O)[C@@H]1CCCN1C(=O)CCC)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)N[C@@H](C)CNCCO Hung, Kuo-yuan; Harris, Paul W R; Brimble, Margaret A Synthesis of the peptaibol framework of the anticancer agent culicinin D: stereochemical assignment of the AHMOD moiety. Organic Letters 2012 14 (22) 5784-7. DOI: 10.1021/ol302852q PMID: 23126283
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