Standard Compound Records

Database Entry: cq_07842

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Nonactin
Synonyms:Nonactin;3584-A;4,13,22,31,37,38,39,40-Octaoxapentacyclo(32.2.1.1(sup 7,10).1(sup 16,19).1(sup 25,28))tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl-, (1R-(1R*,2R*,5R*,7R*,10S*,11S*,14S*,16S*,19R*,20R*,23R*,25R*,28S*,29S*,32S*,34S*))-;4,13,22,31,37,38,39,40-Octaoxapentacyclo(32.2.1.17,10.116,19.125,28)tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl- (8CI);5-19-12-00751 (Beilstein Handbook Reference);5342 PFW 19;6833-84-7;A 4426;A-5584;Antibiotic from Actinomycete;BRN 0076434;E-79-C;EINECS 229-911-3;FH-3582-A;N-329-A;NSC 52141;NSC 56409;TA-25-M-I;UPJOHN 170T, high melting;Upjohn 170t (high melting);Werramycin-A
Molecular Weight:736.92896
Formula:C40H64O12
CAS:6833-84-7
Isomeric SMILES:C[C@H]1C[C@@H]2CC[C@@H](O2)[C@H](C(=O)O[C@@H](C[C@H]3CC[C@H](O3)[C@@H](C(=O)O[C@H](C[C@@H]4CC[C@@H](O4)[C@H](C(=O)O[C@@H](C[C@H]5CC[C@H](O5)[C@@H](C(=O)O1)C)C)C)C)C)C)C
Canonical SMILES:CC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)C)C)C)C)C)C
InChI:InChI=1/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-
Experimental Water Solubility:
Predicted Water Solubility:0.000417 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):6.77 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C11186
PubChem SID:214784
PubChem CID:72519
ChemIDplus:006833847
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|nonactin|

NMR related

MMCD Experimental_NMR: expnmr_00773 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C31092173,114,93,57353383.8N_AN_AN_A
2O7312109,1055249N_AN_AN_AN_A
3C311422109,78,86,62272545.2N_AN_AN_A
4C29317109,89,33,34161330.8N_AN_AN_A
5C31052073,89,97,53322972.7N_AN_AN_A
6C47813114,70,663937174.5N_AN_AN_A
7C18615114,16,17,187511.0N_AN_AN_A
8C2891693,105,25,2612933.9N_AN_AN_A
9C29718105,101,41,42201742.4N_AN_AN_A
10O701178,1024745N_AN_AN_AN_A
11O6610784341N_AN_AN_AN_A
12C31011997,69,81,49242169.1N_AN_AN_A
13C31021970,99,82,50222169.1N_AN_AN_A
14O6911101,774845N_AN_AN_AN_A
15C18114101,1,2,34122.0N_AN_AN_A
16C29918102,107,45,46181742.4N_AN_AN_A
17C18214102,4,5,62122.0N_AN_AN_A
18C4771369,113,654037174.5N_AN_AN_A
19C31072099,75,91,55302972.7N_AN_AN_A
20C31132277,110,85,61282545.2N_AN_AN_A
21O6510774441N_AN_AN_AN_A
22O7512107,1125049N_AN_AN_AN_A
23C29116107,95,29,3010933.9N_AN_AN_A
24C311021113,74,94,58363383.8N_AN_AN_A
25C18515113,13,14,158511.0N_AN_AN_A
26C31122175,95,116,60333383.8N_AN_AN_A
27C2951791,112,37,38141330.8N_AN_AN_A
28O7412110,1065149N_AN_AN_AN_A
29C29417110,90,35,36151330.8N_AN_AN_A
30C311622112,80,88,64252545.2N_AN_AN_A
31C31062074,90,98,54312972.7N_AN_AN_A
32C2901694,106,27,2811933.9N_AN_AN_A
33C48013116,72,683737174.5N_AN_AN_A
34C18815116,22,23,245511.0N_AN_AN_A
35C29818106,103,43,44191742.4N_AN_AN_A
36O721180,1044545N_AN_AN_AN_A
37O6810804141N_AN_AN_AN_A
38C31031998,71,83,51232169.1N_AN_AN_A
39C31041972,100,84,52212169.1N_AN_AN_A
40O7111103,794645N_AN_AN_AN_A
41C18314103,7,8,93122.0N_AN_AN_A
42C210018104,108,47,48171742.4N_AN_AN_A
43C18414104,10,11,121122.0N_AN_AN_A
44C4791371,115,673837174.5N_AN_AN_A
45C310820100,76,92,56292972.7N_AN_AN_A
46C31152279,111,87,63262545.2N_AN_AN_A
47O6710794241N_AN_AN_AN_A
48O7612108,1114949N_AN_AN_AN_A
49C29216108,96,31,329933.9N_AN_AN_A
50C311121115,76,96,59343383.8N_AN_AN_A
51C18715115,19,20,216511.0N_AN_AN_A
52C2961792,111,39,40131330.8N_AN_AN_A
53H578109N_AN_A4.37N_AN_AN_A
54H537105N_AN_A3.74N_AN_AN_A
55H557107N_AN_A3.74N_AN_AN_A
56H588110N_AN_A4.37N_AN_AN_A
57H608112N_AN_A4.37N_AN_AN_A
58H547106N_AN_A3.74N_AN_AN_A
59H567108N_AN_A3.74N_AN_AN_A
60H598111N_AN_A4.37N_AN_AN_A
61H629114N_AN_A2.81N_AN_AN_A
62H33493N_AN_A1.685N_AN_AN_A
63H34493N_AN_A1.935N_AN_AN_A
64H16286N_AN_A1.24N_AN_AN_A
65H17286N_AN_A1.24N_AN_AN_A
66H18286N_AN_A1.24N_AN_AN_A
67H25389N_AN_A1.685N_AN_AN_A
68H26389N_AN_A1.935N_AN_AN_A
69H41597N_AN_A1.535N_AN_AN_A
70H42597N_AN_A1.785N_AN_AN_A
71H496101N_AN_A4.13N_AN_AN_A
72H506102N_AN_A4.13N_AN_AN_A
73H1181N_AN_A1.4N_AN_AN_A
74H2181N_AN_A1.4N_AN_AN_A
75H3181N_AN_A1.4N_AN_AN_A
76H45599N_AN_A1.645N_AN_AN_A
77H46599N_AN_A1.675N_AN_AN_A
78H4182N_AN_A1.4N_AN_AN_A
79H5182N_AN_A1.4N_AN_AN_A
80H6182N_AN_A1.4N_AN_AN_A
81H619113N_AN_A2.81N_AN_AN_A
82H29391N_AN_A1.685N_AN_AN_A
83H30391N_AN_A1.935N_AN_AN_A
84H13285N_AN_A1.24N_AN_AN_A
85H14285N_AN_A1.24N_AN_AN_A
86H15285N_AN_A1.24N_AN_AN_A
87H37495N_AN_A1.685N_AN_AN_A
88H38495N_AN_A1.935N_AN_AN_A
89H35494N_AN_A1.685N_AN_AN_A
90H36494N_AN_A1.935N_AN_AN_A
91H649116N_AN_A2.81N_AN_AN_A
92H27390N_AN_A1.685N_AN_AN_A
93H28390N_AN_A1.935N_AN_AN_A
94H22288N_AN_A1.24N_AN_AN_A
95H23288N_AN_A1.24N_AN_AN_A
96H24288N_AN_A1.24N_AN_AN_A
97H43598N_AN_A1.535N_AN_AN_A
98H44598N_AN_A1.785N_AN_AN_A
99H516103N_AN_A4.13N_AN_AN_A
100H526104N_AN_A4.13N_AN_AN_A
101H7183N_AN_A1.4N_AN_AN_A
102H8183N_AN_A1.4N_AN_AN_A
103H9183N_AN_A1.4N_AN_AN_A
104H475100N_AN_A1.645N_AN_AN_A
105H485100N_AN_A1.675N_AN_AN_A
106H10184N_AN_A1.4N_AN_AN_A
107H11184N_AN_A1.4N_AN_AN_A
108H12184N_AN_A1.4N_AN_AN_A
109H639115N_AN_A2.81N_AN_AN_A
110H31392N_AN_A1.685N_AN_AN_A
111H32392N_AN_A1.935N_AN_AN_A
112H19287N_AN_A1.24N_AN_AN_A
113H20287N_AN_A1.24N_AN_AN_A
114H21287N_AN_A1.24N_AN_AN_A
115H39496N_AN_A1.685N_AN_AN_A
116H40496N_AN_A1.935N_AN_AN_A

Mass Spectra related

C12N14 Mass data:736.43977752
C13N14 Mass data:776.573971032
C12N15 Mass data:736.43977752
C13N15 Mass data:776.573971032

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: