Showing NP-Card for TG(16:0/18:1(9Z)/18:1(9Z))[iso3] (NP0338831)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 18:07:43 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 18:07:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0338831 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | TG(16:0/18:1(9Z)/18:1(9Z))[iso3] | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on TG(16:0/18:1(9Z)/18:1(9Z))[iso3]. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0338831 (TG(16:0/18:1(9Z)/18:1(9Z))[iso3])
Mrv2104 05262320392D
61 60 0 0 0 0 999 V2000
10.7537 -9.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8295 2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4585 -5.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4391 -8.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3262 2.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6407 -5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6214 -8.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5084 2.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3068 -7.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0052 3.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3197 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4891 -7.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1874 3.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8165 -4.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1745 -6.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6842 4.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9987 -4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3568 -6.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8664 3.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4955 -3.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0422 -5.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3632 4.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6777 -4.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2245 -5.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5454 4.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9099 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2309 3.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1744 -3.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0922 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4131 3.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3567 -3.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7776 -4.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0986 2.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8534 -2.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 -4.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0357 -2.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -3.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9663 1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5324 -2.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 -3.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 -2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5130 -2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 -2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 -1.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5693 -0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 -1.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 -1.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 -2.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8840 -0.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 -0.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8904 -1.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5630 -1.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 0.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 25 2 0 0 0 0
28 26 2 0 0 0 0
29 24 1 0 0 0 0
27 30 1 4 0 0 0
28 31 1 4 0 0 0
32 29 1 0 0 0 0
33 30 1 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
41 38 1 0 0 0 0
42 39 1 0 0 0 0
43 40 1 0 0 0 0
44 41 1 0 0 0 0
45 42 1 0 0 0 0
46 43 1 0 0 0 0
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52 50 1 0 0 0 0
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53 47 1 0 0 0 0
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55 49 1 0 0 0 0
56 53 2 0 0 0 0
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59 50 1 0 0 0 0
59 53 1 0 0 0 0
60 51 1 0 0 0 0
60 54 1 0 0 0 0
61 52 1 0 0 0 0
61 55 1 0 0 0 0
M END
3D SDF for NP0338831 (TG(16:0/18:1(9Z)/18:1(9Z))[iso3])
Mrv2104 05262320392D
61 60 0 0 0 0 999 V2000
10.7537 -9.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8295 2.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4585 -5.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4391 -8.5968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3262 2.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6407 -5.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6214 -8.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5084 2.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1375 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3068 -7.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0052 3.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3197 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4891 -7.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1874 3.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8165 -4.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1745 -6.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6842 4.0420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9987 -4.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3568 -6.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8664 3.9331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4955 -3.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0422 -5.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3632 4.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6777 -4.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2245 -5.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5454 4.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9099 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2309 3.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1744 -3.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0922 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4131 3.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3567 -3.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7776 -4.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0986 2.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8534 -2.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 -4.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 2.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0357 -2.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -3.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9663 1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5324 -2.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 -3.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1485 1.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7146 -2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5130 -2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 1.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 -1.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6953 -2.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0162 0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0726 -1.2968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5693 -0.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3936 -1.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3807 -1.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 -2.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8840 -0.9699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2049 -0.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8904 -1.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5630 -1.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8839 0.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
19 16 1 0 0 0 0
20 17 1 0 0 0 0
21 18 1 0 0 0 0
22 19 1 0 0 0 0
23 20 1 0 0 0 0
24 21 1 0 0 0 0
25 22 1 0 0 0 0
26 23 1 0 0 0 0
27 25 2 0 0 0 0
28 26 2 0 0 0 0
29 24 1 0 0 0 0
27 30 1 4 0 0 0
28 31 1 4 0 0 0
32 29 1 0 0 0 0
33 30 1 0 0 0 0
34 31 1 0 0 0 0
35 32 1 0 0 0 0
36 33 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
41 38 1 0 0 0 0
42 39 1 0 0 0 0
43 40 1 0 0 0 0
44 41 1 0 0 0 0
45 42 1 0 0 0 0
46 43 1 0 0 0 0
47 44 1 0 0 0 0
48 45 1 0 0 0 0
49 46 1 0 0 0 0
52 50 1 0 0 0 0
52 51 1 0 0 0 0
53 47 1 0 0 0 0
54 48 1 0 0 0 0
55 49 1 0 0 0 0
56 53 2 0 0 0 0
57 54 2 0 0 0 0
58 55 2 0 0 0 0
59 50 1 0 0 0 0
59 53 1 0 0 0 0
60 51 1 0 0 0 0
60 54 1 0 0 0 0
61 52 1 0 0 0 0
61 55 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338831
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3
> <INCHI_KEY>
JFISYPWOVQNHLS-UHFFFAOYNA-N
> <FORMULA>
C55H102O6
> <MOLECULAR_WEIGHT>
859.415
> <EXACT_MASS>
858.767641004
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
163
> <JCHEM_AVERAGE_POLARIZABILITY>
115.70618550424632
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate
> <JCHEM_LOGP>
19.978579031000002
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366706
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
261.92749999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
52
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0338831 (TG(16:0/18:1(9Z)/18:1(9Z))[iso3])HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 20.074 -17.471 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -22.082 4.291 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -23.256 -10.353 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 19.486 -16.047 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -21.142 5.511 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -21.729 -10.556 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 17.960 -15.844 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -19.616 5.308 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -20.790 -9.336 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 17.373 -14.420 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -18.676 6.528 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -19.263 -9.539 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 15.846 -14.217 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -17.150 6.325 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -18.324 -8.319 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 15.259 -12.793 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -16.211 7.545 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -16.798 -8.522 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.733 -12.590 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -14.684 7.342 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -15.858 -7.302 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 13.145 -11.166 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -13.745 8.562 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -14.332 -7.505 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.619 -10.963 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -12.218 8.359 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.032 -9.539 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -11.631 6.935 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -13.392 -6.285 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.505 -9.336 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -10.104 6.732 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -11.866 -6.488 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.918 -7.912 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -9.517 5.308 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -10.926 -5.268 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 7.392 -7.709 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -7.991 5.105 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.400 -5.471 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.805 -6.285 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.404 3.681 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.460 -4.251 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.278 -6.082 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -5.877 3.477 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.934 -4.455 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.691 -4.658 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -5.290 2.054 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.995 -3.234 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 3.165 -4.455 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -3.764 1.850 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.002 -2.421 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.464 -1.404 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.063 -1.200 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.468 -3.438 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 2.577 -3.031 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.177 0.427 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.881 -4.861 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 3.517 -1.810 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -4.116 -0.794 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -3.529 -2.217 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 1.051 -2.827 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -1.650 0.223 0.000 0.00 0.00 O+0 CONECT 1 4 CONECT 2 5 CONECT 3 6 CONECT 4 1 7 CONECT 5 2 8 CONECT 6 3 9 CONECT 7 4 10 CONECT 8 5 11 CONECT 9 6 12 CONECT 10 7 13 CONECT 11 8 14 CONECT 12 9 15 CONECT 13 10 16 CONECT 14 11 17 CONECT 15 12 18 CONECT 16 13 19 CONECT 17 14 20 CONECT 18 15 21 CONECT 19 16 22 CONECT 20 17 23 CONECT 21 18 24 CONECT 22 19 25 CONECT 23 20 26 CONECT 24 21 29 CONECT 25 22 27 CONECT 26 23 28 CONECT 27 25 30 CONECT 28 26 31 CONECT 29 24 32 CONECT 30 27 33 CONECT 31 28 34 CONECT 32 29 35 CONECT 33 30 36 CONECT 34 31 37 CONECT 35 32 38 CONECT 36 33 39 CONECT 37 34 40 CONECT 38 35 41 CONECT 39 36 42 CONECT 40 37 43 CONECT 41 38 44 CONECT 42 39 45 CONECT 43 40 46 CONECT 44 41 47 CONECT 45 42 48 CONECT 46 43 49 CONECT 47 44 53 CONECT 48 45 54 CONECT 49 46 55 CONECT 50 52 59 CONECT 51 52 60 CONECT 52 50 51 61 CONECT 53 47 56 59 CONECT 54 48 57 60 CONECT 55 49 58 61 CONECT 56 53 CONECT 57 54 CONECT 58 55 CONECT 59 50 53 CONECT 60 51 54 CONECT 61 52 55 MASTER 0 0 0 0 0 0 0 0 61 0 120 0 END SMILES for NP0338831 (TG(16:0/18:1(9Z)/18:1(9Z))[iso3])CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC INCHI for NP0338831 (TG(16:0/18:1(9Z)/18:1(9Z))[iso3])InChI=1/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3 3D Structure for NP0338831 (TG(16:0/18:1(9Z)/18:1(9Z))[iso3]) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H102O6 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 859.4150 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 858.76764 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propan-2-yl octadec-9-enoate | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JFISYPWOVQNHLS-UHFFFAOYNA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
