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Compounds

COMPOUND NPA019082

STRUCTURE
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PROPERTIES
NPAID NPA019082
CLUSTER ID 6181
NODE ID 4308
NAME Vancoresmycin
FORMULA C71H126N2O21
MOLECULAR WEIGHT (Da) 1343.7820
ACCURATE MASS (Da) 1342.8853
ORIGIN ORGANISM TYPE Bacterium
ORIGIN GENUS Amycolatopsis
ORIGIN SPECIES sp. (St 101170)
InChIKey WCDOBTPUEHJQDH-GYTICNCUSA-N
InChI InChI=1S/C71H126N2O21/c1-35(2)28-53-68(90)59(70(92)73(53)16)66(88)40(8)23-27-51(77)32-49(75)25-21-38(6)63(85)44(12)54(79)18-17-19-55(80)45(13)65(87)42(10)29-41(9)62(84)43(11)30-56(81)57(82)33-52(78)34-58(94-71-69(91)60(72)67(89)47(15)93-71)37(5)20-24-48(74)31-50(76)26-22-39(7)64(86)46(14)61(83)36(3)4/h23,28-30,35-39,41,44-52,54-58,60-61,63-65,67,69,71,74-83,85-89,91H,17-22,24-27,31-34,72H2,1-16H3/b40-23+,42-29+,43-30+,53-28-,66-59?/t37-,38-,39-,41+,44-,45-,46+,47-,48-,49+,50+,51-,52-,54-,55+,56?,57-,58+,60+,61+,63+,64-,65-,67-,69+,71+/m1/s1
SMILES C/C(=C\C(O)[C@H](O)C[C@@H](O)C[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O)[C@H](C)CC[C@@H](O)C[C@@H](O)CC[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C(C)C)C(=O)[C@@H](C)/C=C(\C)[C@@H](O)[C@H](C)[C@@H](O)CCC[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)CC[C@H](O)C[C@H](O)C/C=C(\C)C(O)=C1C(=O)/C(=C/C(C)C)N(C)C1=O
ORIGINAL ISOLATION REFERENCE
CITATION Hopmann, Cordula; Kurz, Michael; Broenstrup, Mark; Wink, Joachim; LeBeller, Dominique Isolation and structure elucidation of vancoresmycin - A new antibiotic from Amycolatopsis sp. St 101170 Tetrahedron Letters 2002 43 (3) 435-438.
DOI 10.1016/s0040-4039(01)02171-2 PMID -
ORIGINAL ISOLATION TAXONOMY
RANK NAME DB LINK NCBI
Domain Bacteria LPSN 2
Phylum Actinobacteria LPSN 201174
Class Actinobacteria LPSN -
Order Pseudonocardiales LPSN 85010
Family Pseudonocardiaceae LPSN 2070
Genus Amycolatopsis LPSN 1813
REVISIONS
VERSION SMILES CITATION
Original Isolation C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC(CC(CC(C(/C=C(\C)/C(=O)C(C)/C=C(\C)/C(C(C)C(CCCC(C(C)C(C(C)CCC(CC(C/C=C(\C)/C(=C2C(=O)/C(=C/C(C)C)/N(C2=O)C)O)O)O)O)O)O)O)O)O)O)C(C)CCC(CC(CCC(C)C(C(C)C(C(C)C)O)O)O)O)O)N)O Hopmann, Cordula; Kurz, Michael; Broenstrup, Mark; Wink, Joachim; LeBeller, Dominique Isolation and structure elucidation of vancoresmycin - A new antibiotic from Amycolatopsis sp. St 101170 Tetrahedron Letters 2002 43 (3) 435-438. DOI: 10.1016/s0040-4039(01)02171-2
2 C/C(=C\C(O)[C@H](O)C[C@@H](O)C[C@H](O[C@@H]1O[C@H](C)[C@@H](O)[C@H](N)[C@@H]1O)[C@H](C)CC[C@@H](O)C[C@@H](O)CC[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C(C)C)C(=O)[C@@H](C)/C=C(\C)[C@@H](O)[C@H](C)[C@@H](O)CCC[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)CC[C@H](O)C[C@H](O)C/C=C(\C)C(O)=C1C(=O)/C(=C/C(C)C)N(C)C1=O Spindler, Stefanie; Wingen, Lukas M; Schönenbroicher, Max; Seul, Maximilian; Adamek, Martina; Essig, Sebastian; Kurz, Michael; Ziemert, Nadine; Menche, Dirk Modular Fragment Synthesis and Bioinformatic Analysis Propose a Revised Vancoresmycin Stereoconfiguration. Organic Letters 2021 23 (4) 1175-1180. DOI: 10.1021/acs.orglett.0c03957 PMID: 33356317
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