Showing NP-Card for (3s,4ar,6ar,6bs,8ar,12as,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate (NP0243728)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-07 04:20:26 UTC | |||||||||||||||
| Updated at | 2022-09-07 04:20:26 UTC | |||||||||||||||
| NP-MRD ID | NP0243728 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | (3s,4ar,6ar,6bs,8ar,12as,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate | |||||||||||||||
| Description | (3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl docosanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl docosanoate. | |||||||||||||||
| Structure |  MOL for NP0243728 ((3s,4ar,6ar,6bs,8ar,12as,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)
Mrv1652309072206202D
54 58 0 0 1 0 999 V2000
6.4302 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.5775 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -19.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.0065 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -20.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.5775 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -21.0375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.0065 -21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -20.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.7210 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 -21.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.8644 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 -21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8610 -20.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3913 -21.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 -22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 -22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 -22.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.1499 -23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -21.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.3854 -22.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4259 -20.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0386 -19.8288 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 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 2 0 0 0 0
22 24 1 0 0 0 0
25 24 1 1 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 1 0 0 0
28 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
28 35 1 0 0 0 0
35 36 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
39 38 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
41 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
39 46 1 0 0 0 0
46 47 1 1 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
38 50 1 0 0 0 0
33 50 1 0 0 0 0
50 51 1 6 0 0 0
30 52 1 0 0 0 0
25 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
M END
3D MOL for NP0243728 ((3s,4ar,6ar,6bs,8ar,12as,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)3D SDF for NP0243728 ((3s,4ar,6ar,6bs,8ar,12as,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)
Mrv1652309072206202D
54 58 0 0 1 0 999 V2000
6.4302 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 -19.8000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 -18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -18.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.5775 -18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -19.8000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.0065 -19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 -20.2125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.5775 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 -21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -21.0375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.0065 -21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -20.2125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.7210 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 -21.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.8644 -21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 -21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8610 -20.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3913 -21.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 -22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 -22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 -22.2750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.1499 -23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -21.4500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.3854 -22.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4259 -20.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0386 -19.8288 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 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 2 0 0 0 0
22 24 1 0 0 0 0
25 24 1 1 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 1 0 0 0
28 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
28 35 1 0 0 0 0
35 36 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
39 38 1 1 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
41 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
39 46 1 0 0 0 0
46 47 1 1 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
38 50 1 0 0 0 0
33 50 1 0 0 0 0
50 51 1 6 0 0 0
30 52 1 0 0 0 0
25 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
M END
> <DATABASE_ID>
NP0243728
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C52H92O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-46(53)54-45-33-34-50(7)43(48(45,4)5)32-35-52(9)44(50)31-30-41-42-40-47(2,3)36-37-49(42,6)38-39-51(41,52)8/h30,42-45H,10-29,31-40H2,1-9H3/t42-,43+,44-,45+,49-,50+,51-,52-/m1/s1
> <INCHI_KEY>
XDXBAJFXCOBIAA-NDRIRAEISA-N
> <FORMULA>
C52H92O2
> <MOLECULAR_WEIGHT>
749.306
> <EXACT_MASS>
748.709732202
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
146
> <JCHEM_AVERAGE_POLARIZABILITY>
100.79027470783558
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl docosanoate
> <JCHEM_LOGP>
16.991606726666664
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.0427051849254685
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
233.10470000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0243728 ((3s,4ar,6ar,6bs,8ar,12as,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)PDB for NP0243728 ((3s,4ar,6ar,6bs,8ar,12as,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)HEADER PROTEIN 07-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-SEP-22 0 HETATM 1 C UNK 0 12.003 -34.650 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 13.337 -35.420 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 14.670 -34.650 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.004 -35.420 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.338 -34.650 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 18.672 -35.420 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 20.005 -34.650 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 21.339 -35.420 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 22.673 -34.650 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 24.006 -35.420 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 25.340 -34.650 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 26.674 -35.420 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 28.007 -34.650 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 29.341 -35.420 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 30.675 -34.650 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 32.008 -35.420 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 33.342 -34.650 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 34.676 -35.420 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 36.009 -34.650 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 37.343 -35.420 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 38.677 -34.650 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 40.010 -35.420 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 40.010 -36.960 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 41.344 -34.650 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 42.678 -35.420 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 44.011 -34.650 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 45.345 -35.420 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 45.345 -36.960 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 46.679 -36.190 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 44.011 -37.730 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 44.011 -39.270 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 45.345 -40.040 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 46.679 -39.270 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 46.679 -40.810 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 46.679 -37.730 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 48.012 -36.960 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 49.346 -37.730 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 49.346 -39.270 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 50.680 -40.040 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 52.013 -39.270 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 53.347 -40.040 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 53.874 -38.593 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 54.864 -40.307 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 53.347 -41.580 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 52.013 -42.350 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 50.680 -41.580 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 50.680 -43.120 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 49.346 -42.350 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 48.012 -41.580 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 48.012 -40.040 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 47.386 -41.447 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 42.678 -36.960 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 41.862 -38.266 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 41.139 -37.014 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 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 52 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 30 35 CONECT 29 28 CONECT 30 28 31 52 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 35 50 CONECT 34 33 CONECT 35 33 28 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 50 CONECT 39 38 40 46 CONECT 40 39 41 CONECT 41 40 42 43 44 CONECT 42 41 CONECT 43 41 CONECT 44 41 45 CONECT 45 44 46 CONECT 46 45 39 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 38 33 51 CONECT 51 50 CONECT 52 30 25 53 54 CONECT 53 52 CONECT 54 52 MASTER 0 0 0 0 0 0 0 0 54 0 116 0 END 3D PDB for NP0243728 ((3s,4ar,6ar,6bs,8ar,12as,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)SMILES for NP0243728 ((3s,4ar,6ar,6bs,8ar,12as,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C INCHI for NP0243728 ((3s,4ar,6ar,6bs,8ar,12as,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)InChI=1S/C52H92O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-46(53)54-45-33-34-50(7)43(48(45,4)5)32-35-52(9)44(50)31-30-41-42-40-47(2,3)36-37-49(42,6)38-39-51(41,52)8/h30,42-45H,10-29,31-40H2,1-9H3/t42-,43+,44-,45+,49-,50+,51-,52-/m1/s1 Structure for NP0243728 ((3s,4ar,6ar,6bs,8ar,12as,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate)
3D Structure for NP0243728 ((3s,4ar,6ar,6bs,8ar,12as,14ar,14br)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl docosanoate) | |||||||||||||||
| Synonyms |
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| Chemical Formula | C52H92O2 | |||||||||||||||
| Average Mass | 749.3060 Da | |||||||||||||||
| Monoisotopic Mass | 748.70973 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4CC(C)(C)CC[C@]4(C)CC[C@@]32C)C1(C)C | |||||||||||||||
| InChI Identifier | InChI=1S/C52H92O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-46(53)54-45-33-34-50(7)43(48(45,4)5)32-35-52(9)44(50)31-30-41-42-40-47(2,3)36-37-49(42,6)38-39-51(41,52)8/h30,42-45H,10-29,31-40H2,1-9H3/t42-,43+,44-,45+,49-,50+,51-,52-/m1/s1 | |||||||||||||||
| InChI Key | XDXBAJFXCOBIAA-NDRIRAEISA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
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| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||
| Class | Prenol lipids | |||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||
| Alternative Parents | ||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic homopolycyclic 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 | 162933014 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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