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Compounds

ID	Spectrum Quality	Annotated Name
CCMSLIB00004679204	Bronze	Plipastatin
CCMSLIB00004679205	Bronze	Plipastatin
CCMSLIB00000072176	Gold	3
CCMSLIB00000072177	Gold	3
CCMSLIB00000072178	Gold	3
CCMSLIB00000072179	Gold	3
CCMSLIB00000072186	Gold	3
CCMSLIB00000072181	Gold	3
CCMSLIB00000072182	Gold	3
CCMSLIB00000072183	Gold	3
CCMSLIB00000072185	Gold	3
CCMSLIB00000577493	Gold	3
CCMSLIB00010011890	Gold	3

COMPOUND NPA020419

STRUCTURE

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PROPERTIES

NPAID	NPA020419
CLUSTER ID	6405
NODE ID	141
NAME	Plipastatin A1
FORMULA	C72H110N12O20
MOLECULAR WEIGHT (Da)	1463.7360
ACCURATE MASS (Da)	1462.7959
ORIGIN ORGANISM TYPE	Bacterium
ORIGIN GENUS	Bacillus
ORIGIN SPECIES	cereus BMG302-fF67.
InChIKey	CUOJDWBMJMRDHN-VNDYOLDHSA-N
InChI	InChI=1S/C72H110N12O20/c1-6-8-9-10-11-12-13-14-15-16-17-20-48(87)41-58(89)76-51(32-35-59(90)91)65(96)77-50(21-18-37-73)64(95)80-55-40-46-25-29-49(30-26-46)104-72(103)61(42(3)7-2)82-67(98)54(39-45-23-27-47(86)28-24-45)81-66(97)52(31-34-57(74)88)78-69(100)56-22-19-38-84(56)71(102)43(4)75-63(94)53(33-36-60(92)93)79-70(101)62(44(5)85)83-68(55)99/h23-30,42-44,48,50-56,61-62,85-87H,6-22,31-41,73H2,1-5H3,(H2,74,88)(H,75,94)(H,76,89)(H,77,96)(H,78,100)(H,79,101)(H,80,95)(H,81,97)(H,82,98)(H,83,99)(H,90,91)(H,92,93)/t42-,43-,44+,48?,50+,51-,52-,53-,54+,55-,56-,61-,62+/m0/s1
SMILES	CCCCCCCCCCCCCC(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCCN)C(=O)N[C@H]1CC2=CC=C(C=C2)OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)[C@@H](C)O)CCC(=O)O)C)CCC(=O)N)CC4=CC=C(C=C4)O)[C@@H](C)CC)O

ORIGINAL ISOLATION REFERENCE

CITATION	NISHIKIORI, T; NAGANAWA, H; MURAOKA, Y; AOYAGI, T; UMEZAWA, H THE CONFORMATIONAL STUDIES OF PLIPASTATIN Al BY 400 MHz PROTON MAGNETIC RESONANCE Journal of Antibiotics 1986 39 (6) 860-863.
DOI	10.7164/antibiotics.39.860	PMID	3733534

ORIGINAL ISOLATION TAXONOMY

RANK	NAME	DB LINK	NCBI
Domain	Bacteria	LPSN	2
Phylum	Firmicutes	LPSN	1239
Class	Bacilli	LPSN	91061
Order	Bacillales	LPSN	1385
Family	Bacillaceae	LPSN	186817
Genus	Bacillus	LPSN	1386

CLASSYFIRE

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DESCRIPTION	[[ getValue('description') ]]
KINGDOM	[[ getValue('kingdom') ]]
SUPER CLASS	[[ getValue('superclass') ]]
CLASS	[[ getValue('class') ]]
SUB CLASS	[[ getValue('subclass') ]]
MOLECULAR FRAMEWORK	[[ getValue('molecular_framework') ]]

NP CLASSIFIER

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SUPER CLASS	[[ getValue('superclass_results') ]]
CLASS	[[ getValue('class_results') ]]
PATHWAY	[[ getValue('pathway_results') ]]
IS GLYCOSIDE?	[[ getValue('isglycoside') ]]

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