Showing NP-Card for 1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate (NP0302878)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-09-10 16:44:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-09-10 16:44:01 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0302878 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 1-{[8-(Decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. 1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate is found in Triadica sebifera. Based on a literature review very few articles have been published on 1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0302878 (1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)Mrv1652309102218442D 65 64 0 0 0 0 999 V2000 22.0836 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7980 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5125 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2270 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9414 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6559 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3704 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0849 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7993 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5138 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2283 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9427 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6572 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3717 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0862 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8006 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5151 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2296 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2296 14.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9440 13.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6585 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3730 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0874 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8019 13.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 38.5164 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5164 14.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 39.2309 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9453 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6598 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3743 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0887 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8032 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5177 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2322 13.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.9466 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.9466 12.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.6611 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3756 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.0900 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8045 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5190 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2335 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.9479 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.6624 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.3769 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3730 12.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0874 12.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8019 12.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0874 11.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8019 11.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8019 10.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5164 9.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5164 9.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2309 8.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2309 7.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9453 7.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9453 6.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6598 6.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.6598 5.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3743 4.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3743 4.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0887 3.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.0887 2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8032 2.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8032 1.6124 0.0000 C 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 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 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 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 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 22 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 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 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 M END 3D MOL for NP0302878 (1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)3D SDF for NP0302878 (1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)
Mrv1652309102218442D
65 64 0 0 0 0 999 V2000
22.0836 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7980 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5125 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2270 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9414 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6559 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3704 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0849 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.7993 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5138 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2283 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.9427 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6572 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3717 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.0862 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8006 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5151 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2296 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2296 14.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.9440 13.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.6585 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3730 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.0874 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8019 13.5749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.5164 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5164 14.8124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.2309 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.9453 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.6598 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.3743 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0887 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8032 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.5177 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.2322 13.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.9466 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.9466 12.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45.6611 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.3756 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.0900 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.8045 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.5190 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.2335 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.9479 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.6624 13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.3769 13.9874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3730 12.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.0874 12.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8019 12.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.0874 11.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8019 11.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8019 10.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5164 9.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5164 9.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.2309 8.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.2309 7.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.9453 7.3874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.9453 6.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.6598 6.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.6598 5.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.3743 4.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.3743 4.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0887 3.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.0887 2.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8032 2.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8032 1.6124 0.0000 C 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 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
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 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 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
22 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 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
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
M END
> <DATABASE_ID>
NP0302878
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCOC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H108O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-37-42-47-55(59)63-51-53(65-57(61)49-44-38-34-31-29-27-25-23-21-19-17-14-11-8-5-2)52-64-56(60)48-43-39-35-40-45-50-62-54(58)46-41-36-32-15-12-9-6-3/h53H,4-52H2,1-3H3
> <INCHI_KEY>
HRTURSNPLCJDGO-UHFFFAOYSA-N
> <FORMULA>
C57H108O8
> <MOLECULAR_WEIGHT>
921.483
> <EXACT_MASS>
920.804420438
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
173
> <JCHEM_AVERAGE_POLARIZABILITY>
123.31326879813919
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate
> <JCHEM_LOGP>
19.96283632
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.438341088081348
> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002
> <JCHEM_REFRACTIVITY>
270.8004
> <JCHEM_ROTATABLE_BOND_COUNT>
57
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0302878 (1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)PDB for NP0302878 (1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)HEADER PROTEIN 10-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-SEP-22 0 HETATM 1 C UNK 0 41.223 25.340 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 42.556 26.110 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 43.890 25.340 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 45.224 26.110 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 46.557 25.340 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 47.891 26.110 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 49.225 25.340 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 50.558 26.110 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 51.892 25.340 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 53.226 26.110 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 54.559 25.340 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 55.893 26.110 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 57.227 25.340 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 58.560 26.110 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 59.894 25.340 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 61.228 26.110 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 62.562 25.340 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 63.895 26.110 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 63.895 27.650 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 65.229 25.340 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 66.563 26.110 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 67.896 25.340 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 69.230 26.110 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 70.564 25.340 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 71.897 26.110 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 71.897 27.650 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 73.231 25.340 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 74.565 26.110 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 75.898 25.340 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 77.232 26.110 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 78.566 25.340 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 79.899 26.110 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 81.233 25.340 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 82.567 26.110 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 83.900 25.340 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 83.900 23.800 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 85.234 26.110 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 86.568 25.340 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 87.901 26.110 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 89.235 25.340 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 90.569 26.110 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 91.902 25.340 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 93.236 26.110 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 94.570 25.340 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 95.903 26.110 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 67.896 23.800 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 69.230 23.030 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 70.564 23.800 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 69.230 21.490 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 70.564 20.720 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 70.564 19.180 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 71.897 18.410 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 71.897 16.870 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 73.231 16.100 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 73.231 14.560 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 74.565 13.790 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 74.565 12.250 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 75.898 11.480 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 75.898 9.940 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 77.232 9.170 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 77.232 7.630 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 78.566 6.860 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 78.566 5.320 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 79.899 4.550 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 79.899 3.010 0.000 0.00 0.00 C+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 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 CONECT 22 21 23 46 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 CONECT 46 22 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 MASTER 0 0 0 0 0 0 0 0 65 0 128 0 END 3D PDB for NP0302878 (1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)SMILES for NP0302878 (1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCOC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC INCHI for NP0302878 (1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)InChI=1S/C57H108O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-37-42-47-55(59)63-51-53(65-57(61)49-44-38-34-31-29-27-25-23-21-19-17-14-11-8-5-2)52-64-56(60)48-43-39-35-40-45-50-62-54(58)46-41-36-32-15-12-9-6-3/h53H,4-52H2,1-3H3 Structure for NP0302878 (1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate)
3D Structure for NP0302878 (1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H108O8 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 921.4830 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 920.80442 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1-{[8-(decanoyloxy)octanoyl]oxy}-3-(octadecanoyloxy)propan-2-yl octadecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCOC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H108O8/c1-4-7-10-13-16-18-20-22-24-26-28-30-33-37-42-47-55(59)63-51-53(65-57(61)49-44-38-34-31-29-27-25-23-21-19-17-14-11-8-5-2)52-64-56(60)48-43-39-35-40-45-50-62-54(58)46-41-36-32-15-12-9-6-3/h53H,4-52H2,1-3H3 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HRTURSNPLCJDGO-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerolipids | ||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triradylcglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triacylglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 162944015 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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