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Compounds

ID	Spectrum Quality	Annotated Name
CCMSLIB00000072257	Gold	3!CCMSLIB00000072258
CCMSLIB00012161315	Gold	4
CCMSLIB00012161308	Gold	4
CCMSLIB00012161285	Gold	4
CCMSLIB00012161319	Gold	4
CCMSLIB00012161307	Gold	4
CCMSLIB00012161320	Gold	4
CCMSLIB00010001112	Gold	4
CCMSLIB00010001105	Gold	4
CCMSLIB00010001082	Gold	4
CCMSLIB00010001116	Gold	4
CCMSLIB00010001104	Gold	4
CCMSLIB00010001117	Gold	4

COMPOUND NPA003376

STRUCTURE

Image structure

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EXTERNAL LINKS

PROPERTIES

NPAID	NPA003376
CLUSTER ID	26
NODE ID	25
NAME	Not named
FORMULA	C52H91N7O13
MOLECULAR WEIGHT (Da)	1022.3360
ACCURATE MASS (Da)	1021.6675
ORIGIN ORGANISM TYPE	Bacterium
ORIGIN GENUS	Bacillus
ORIGIN SPECIES	sp.
InChIKey	AFWTZXXDGQBIKW-JIXKVBNCSA-N
InChI	InChI=1S/C52H91N7O13/c1-12-13-14-15-16-17-18-19-20-21-35-28-42(60)53-36(22-23-43(61)62)46(65)54-37(24-30(2)3)47(66)56-39(26-32(6)7)50(69)59-45(34(10)11)51(70)57-40(29-44(63)64)49(68)55-38(25-31(4)5)48(67)58-41(27-33(8)9)52(71)72-35/h30-41,45H,12-29H2,1-11H3,(H,53,60)(H,54,65)(H,55,68)(H,56,66)(H,57,70)(H,58,67)(H,59,69)(H,61,62)(H,63,64)/t35-,36+,37+,38-,39-,40+,41+,45+/m1/s1
SMILES	CCCCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O

ORIGINAL ISOLATION REFERENCE

CITATION	Tang, Jin-Shan; Gao, Hao; Hong, Kui; Yu, Yang; Jiang, Miao-Miao; Lin, Hai-Peng; Ye, Wen-Cai; Yao, Xin-Sheng Complete assignments of (1)H and (13)C NMR spectral data of nine surfactin isomers Magnetic Resonance in Chemistry 2007 45 (9) 792-796.
DOI	10.1002/mrc.2048	PMID	17640005

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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