Showing NP-Card for (3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione (NP0206127)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-05 02:15:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-05 02:15:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0206127 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Arthrobacilin B belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Based on a literature review very few articles have been published on Arthrobacilin B. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0206127 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)
Mrv1652309052204152D
77 80 0 0 1 0 999 V2000
5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2894 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5191 -5.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3260 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7385 -5.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1865 -6.5230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9501 -6.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0614 -7.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8250 -7.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9364 -8.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7000 -9.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8113 -9.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5749 -10.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6862 -11.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4498 -11.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0039 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6611 -7.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2555 -4.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9836 -3.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6114 -3.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7360 -3.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8429 -4.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1989 -3.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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17 18 1 0 0 0 0
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24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
22 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
41 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
12 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
56 64 1 0 0 0 0
64 65 1 0 0 0 0
39 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
37 70 1 0 0 0 0
70 71 1 0 0 0 0
20 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
18 76 1 0 0 0 0
76 77 1 0 0 0 0
M END
3D MOL for NP0206127 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)3D SDF for NP0206127 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)
Mrv1652309052204152D
77 80 0 0 1 0 999 V2000
5.7158 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2894 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5191 -5.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3260 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7385 -5.9100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1865 -6.5230 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9501 -6.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0614 -7.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8250 -7.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9364 -8.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7000 -9.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8113 -9.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5749 -10.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6862 -11.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4498 -11.3544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0039 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6611 -7.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2555 -4.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9836 -3.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6114 -3.8345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7360 -3.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8429 -4.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1989 -3.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
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8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
12 11 1 6 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
22 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 6 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
41 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
12 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
56 64 1 0 0 0 0
64 65 1 0 0 0 0
39 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
37 70 1 0 0 0 0
70 71 1 0 0 0 0
20 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
18 76 1 0 0 0 0
76 77 1 0 0 0 0
M END
> <DATABASE_ID>
NP0206127
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCC[C@@H]1CC(=O)OCC2OC(O[C@H](CCCCCCCCC)CC(=O)OCC3OC(O[C@H](CCCCCCCCC)CC(=O)OCC4OC(O1)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O
> <INCHI_IDENTIFIER>
InChI=1S/C56H100O21/c1-4-7-10-13-16-17-20-23-26-29-38-32-44(59)71-35-40-46(61)49(64)52(67)55(76-40)73-36(27-24-21-18-14-11-8-5-2)30-42(57)69-33-39-45(60)48(63)51(66)54(75-39)72-37(28-25-22-19-15-12-9-6-3)31-43(58)70-34-41-47(62)50(65)53(68)56(74-38)77-41/h36-41,45-56,60-68H,4-35H2,1-3H3/t36-,37-,38-,39?,40?,41?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?/m1/s1
> <INCHI_KEY>
WTOXTEMRVXJIRF-SCTFKLTNSA-N
> <FORMULA>
C56H100O21
> <MOLECULAR_WEIGHT>
1109.395
> <EXACT_MASS>
1108.67571024
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
177
> <JCHEM_AVERAGE_POLARIZABILITY>
126.11460525388424
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,14R,25R)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1^{8,12}.1^{19,23}]hexatriacontane-5,16,27-trione
> <JCHEM_LOGP>
7.3125349190000035
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.201227180936526
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.756291543002508
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490851045321726
> <JCHEM_POLAR_SURFACE_AREA>
316.35
> <JCHEM_REFRACTIVITY>
276.5506
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3R,14R,25R)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1^{8,12}.1^{19,23}]hexatriacontane-5,16,27-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0206127 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)PDB for NP0206127 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)HEADER PROTEIN 05-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 05-SEP-22 0 HETATM 1 C UNK 0 10.669 -13.860 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.003 -14.630 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.337 -13.860 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 14.670 -14.630 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 17.338 -14.630 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 18.672 -13.860 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 20.005 -14.630 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 21.339 -13.860 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 22.673 -14.630 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 24.006 -13.860 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 25.340 -14.630 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 26.674 -13.860 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 26.674 -12.320 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 25.340 -11.550 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 28.007 -11.550 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 28.007 -10.010 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 29.341 -9.240 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 30.836 -10.018 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 32.342 -9.698 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 33.112 -11.032 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 32.081 -12.176 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 33.507 -12.759 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 33.715 -14.285 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 35.140 -14.868 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 35.348 -16.394 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 36.773 -16.977 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 36.981 -18.503 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 38.406 -19.086 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 38.614 -20.612 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 40.040 -21.195 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 32.008 -13.860 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 30.675 -14.630 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 29.341 -13.860 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 30.675 -16.170 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 29.341 -16.940 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 29.341 -18.480 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 28.007 -19.250 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 28.007 -20.790 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 26.674 -21.560 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 26.674 -23.100 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 28.007 -23.870 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 28.007 -25.410 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 26.674 -26.180 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 26.674 -27.720 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 25.340 -28.490 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 25.340 -30.030 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 24.006 -30.800 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 24.006 -32.340 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 22.673 -33.110 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 25.340 -23.870 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 24.006 -23.100 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 22.673 -23.870 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 24.006 -21.560 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 22.673 -20.790 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 22.673 -19.250 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 24.006 -18.480 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 24.006 -16.940 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 25.340 -16.170 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 22.673 -16.170 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 21.767 -14.924 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 21.339 -16.940 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 20.005 -16.170 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 21.339 -18.480 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 20.005 -19.250 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 29.341 -21.560 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 29.341 -23.100 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 30.675 -20.790 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 32.008 -21.560 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 30.675 -19.250 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 32.008 -18.480 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 32.210 -8.120 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 33.569 -7.396 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 31.008 -7.158 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 31.240 -5.635 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 29.573 -7.718 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 28.371 -6.755 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 59 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 CONECT 18 17 19 76 CONECT 19 18 20 CONECT 20 19 21 72 CONECT 21 20 22 CONECT 22 21 23 32 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 CONECT 32 22 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 CONECT 37 36 38 70 CONECT 38 37 39 CONECT 39 38 40 66 CONECT 40 39 41 CONECT 41 40 42 51 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 CONECT 51 41 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 CONECT 56 55 57 64 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 12 CONECT 60 58 61 62 CONECT 61 60 CONECT 62 60 63 64 CONECT 63 62 CONECT 64 62 56 65 CONECT 65 64 CONECT 66 39 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 37 71 CONECT 71 70 CONECT 72 20 73 74 CONECT 73 72 CONECT 74 72 75 76 CONECT 75 74 CONECT 76 74 18 77 CONECT 77 76 MASTER 0 0 0 0 0 0 0 0 77 0 160 0 END 3D PDB for NP0206127 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)SMILES for NP0206127 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)CCCCCCCCCCC[C@@H]1CC(=O)OCC2OC(O[C@H](CCCCCCCCC)CC(=O)OCC3OC(O[C@H](CCCCCCCCC)CC(=O)OCC4OC(O1)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O INCHI for NP0206127 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)InChI=1S/C56H100O21/c1-4-7-10-13-16-17-20-23-26-29-38-32-44(59)71-35-40-46(61)49(64)52(67)55(76-40)73-36(27-24-21-18-14-11-8-5-2)30-42(57)69-33-39-45(60)48(63)51(66)54(75-39)72-37(28-25-22-19-15-12-9-6-3)31-43(58)70-34-41-47(62)50(65)53(68)56(74-38)77-41/h36-41,45-56,60-68H,4-35H2,1-3H3/t36-,37-,38-,39?,40?,41?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?/m1/s1 Structure for NP0206127 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione)
3D Structure for NP0206127 ((3r,14r,25r)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1⁸,¹².1¹⁹,²³]hexatriacontane-5,16,27-trione) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H100O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1109.3950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1108.67571 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,14R,25R)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1^{8,12}.1^{19,23}]hexatriacontane-5,16,27-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,14R,25R)-9,10,11,20,21,22,31,32,33-nonahydroxy-3,14-dinonyl-25-undecyl-2,6,13,17,24,28,34,35,36-nonaoxatetracyclo[28.3.1.1^{8,12}.1^{19,23}]hexatriacontane-5,16,27-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCC[C@@H]1CC(=O)OCC2OC(O[C@H](CCCCCCCCC)CC(=O)OCC3OC(O[C@H](CCCCCCCCC)CC(=O)OCC4OC(O1)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H100O21/c1-4-7-10-13-16-17-20-23-26-29-38-32-44(59)71-35-40-46(61)49(64)52(67)55(76-40)73-36(27-24-21-18-14-11-8-5-2)30-42(57)69-33-39-45(60)48(63)51(66)54(75-39)72-37(28-25-22-19-15-12-9-6-3)31-43(58)70-34-41-47(62)50(65)53(68)56(74-38)77-41/h36-41,45-56,60-68H,4-35H2,1-3H3/t36-,37-,38-,39?,40?,41?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WTOXTEMRVXJIRF-SCTFKLTNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Fatty Acyls | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Fatty acyl glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Fatty acyl glycosides of mono- and disaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445342 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588330 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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