Showing NP-Card for [(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy((2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy)phosphinic acid (NP0195094)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-09-04 12:53:11 UTC | |||||||||||||||
| Updated at | 2022-09-04 12:53:11 UTC | |||||||||||||||
| NP-MRD ID | NP0195094 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | [(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy((2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy)phosphinic acid | |||||||||||||||
| Description | Not Available | |||||||||||||||
| Structure |  MOL for NP0195094 ([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy((2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy)phosphinic acid)
Mrv1652309042214532D
61 61 0 0 1 0 999 V2000
7.8592 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 9.0750 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 8.2500 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 8.2500 0.0000 C 0 0 2 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
12.1460 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2894 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 8.2500 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
17.1473 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1473 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7197 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 5.7750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.2591 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6091 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7197 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.4341 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.0052 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5762 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5762 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.0052 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.5775 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.4354 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.2933 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4367 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 7.0125 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
2 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 6 0 0 0
7 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 6 0 0 0
12 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 6 0 0 0
17 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 0 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 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
30 39 1 0 0 0 0
39 40 1 1 0 0 0
23 41 1 6 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 1 0 0 0
44 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 1 0 0 0
49 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 1 0 0 0
54 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
59 61 1 0 0 0 0
M END
3D MOL for NP0195094 ([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy((2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy)phosphinic acid)3D SDF for NP0195094 ([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy((2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy)phosphinic acid)
Mrv1652309042214532D
61 61 0 0 1 0 999 V2000
7.8592 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 9.0750 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 8.2500 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 8.2500 0.0000 C 0 0 2 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
12.1460 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2894 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 8.2500 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
17.1473 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1473 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 7.8375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7197 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 5.7750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.2591 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6091 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.7197 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.4341 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.0052 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5762 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5762 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.0052 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.5775 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.4354 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.2933 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4367 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 7.0125 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
2 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 6 0 0 0
7 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 6 0 0 0
12 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 6 0 0 0
17 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 0 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 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 6 0 0 0
31 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
30 39 1 0 0 0 0
39 40 1 1 0 0 0
23 41 1 6 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 1 0 0 0
44 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 1 0 0 0
49 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 1 0 0 0
54 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
59 61 1 0 0 0 0
M END
> <DATABASE_ID>
NP0195094
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56)/t37-,38+,39-,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-/m0/s1
> <INCHI_KEY>
JTCUWWRWFRHYJL-DYWVHJKOSA-N
> <FORMULA>
C49H99O11P
> <MOLECULAR_WEIGHT>
895.294
> <EXACT_MASS>
894.692501006
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
109.73869964069104
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}[(2S)-2-{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy]phosphinic acid
> <JCHEM_LOGP>
12.051799852666665
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.360530531718407
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8334540083719997
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565
> <JCHEM_POLAR_SURFACE_AREA>
175.37
> <JCHEM_REFRACTIVITY>
247.44740000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
38
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy((2S)-2-{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3S,7S,11S)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0195094 ([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy((2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy)phosphinic acid)PDB for NP0195094 ([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy((2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy)phosphinic acid)HEADER PROTEIN 04-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-SEP-22 0 HETATM 1 C UNK 0 14.670 14.630 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 16.004 15.400 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 16.004 16.940 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 17.338 14.630 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 18.672 15.400 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 20.005 14.630 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 21.339 15.400 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 21.339 16.940 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 22.673 14.630 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 24.006 15.400 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 25.340 14.630 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 26.674 15.400 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 26.674 16.940 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 28.007 14.630 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 29.341 15.400 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 30.675 14.630 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 32.008 15.400 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 32.008 16.940 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 33.342 14.630 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 34.676 15.400 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 36.009 14.630 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 37.343 15.400 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 38.677 14.630 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 38.677 13.090 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 40.010 12.320 0.000 0.00 0.00 O+0 HETATM 26 P UNK 0 40.010 10.780 0.000 0.00 0.00 P+0 HETATM 27 O UNK 0 41.550 10.780 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 38.470 10.780 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 40.010 9.240 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 38.677 8.470 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 38.677 6.930 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 40.010 6.160 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 37.343 6.160 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 37.343 4.620 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 36.009 6.930 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 34.676 6.160 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 36.009 8.470 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 34.676 9.240 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 37.343 9.240 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 37.343 10.780 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 40.010 15.400 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 41.344 14.630 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 42.678 15.400 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 44.011 14.630 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 44.011 13.090 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 45.345 15.400 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 46.679 14.630 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 48.012 15.400 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 49.346 14.630 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 49.346 13.090 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 50.680 15.400 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 52.013 14.630 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 53.347 15.400 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 54.681 14.630 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 54.681 13.090 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 56.015 15.400 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 57.348 14.630 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 58.682 15.400 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 60.016 14.630 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 61.349 15.400 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 60.016 13.090 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 41 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 28 29 CONECT 27 26 CONECT 28 26 CONECT 29 26 30 CONECT 30 29 31 39 CONECT 31 30 32 33 CONECT 32 31 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 39 CONECT 38 37 CONECT 39 37 30 40 CONECT 40 39 CONECT 41 23 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 MASTER 0 0 0 0 0 0 0 0 61 0 122 0 END 3D PDB for NP0195094 ([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy((2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy)phosphinic acid)SMILES for NP0195094 ([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy((2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy)phosphinic acid)CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C INCHI for NP0195094 ([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy((2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy)phosphinic acid)InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56)/t37-,38+,39-,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-/m0/s1 Structure for NP0195094 ([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy((2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy)phosphinic acid)
3D Structure for NP0195094 ([(1s,2r,3r,4s,5s,6r)-2,3,4,5,6-pentahydroxycyclohexyl]oxy((2s)-2-{[(3r,7r,11r)-3,7,11,15-tetramethylhexadecyl]oxy}-3-{[(3s,7s,11s)-3,7,11,15-tetramethylhexadecyl]oxy}propoxy)phosphinic acid) | |||||||||||||||
| Synonyms | Not Available | |||||||||||||||
| Chemical Formula | C49H99O11P | |||||||||||||||
| Average Mass | 895.2940 Da | |||||||||||||||
| Monoisotopic Mass | 894.69250 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCOC[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C | |||||||||||||||
| InChI Identifier | InChI=1S/C49H99O11P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-57-33-43(34-59-61(55,56)60-49-47(53)45(51)44(50)46(52)48(49)54)58-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-54H,11-34H2,1-10H3,(H,55,56)/t37-,38+,39-,40+,41-,42+,43-,44-,45-,46+,47+,48+,49-/m0/s1 | |||||||||||||||
| InChI Key | JTCUWWRWFRHYJL-DYWVHJKOSA-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 | ||||||||||||||||
| External Links | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References |
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