Showing NP-Card for Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] (NP0335491)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 01:51:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 01:51:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335491 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside]. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335491 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])
Mrv2104 05262304232D
58 65 0 0 0 0 999 V2000
9.4481 -1.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2351 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0117 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3875 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 2.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0723 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6360 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4511 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2920 -2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6678 -0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5405 -2.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0452 2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5435 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4799 -0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8208 -3.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7602 -1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2890 -4.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2284 -1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4769 -3.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1041 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4163 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1966 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9193 1.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7602 -2.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8377 2.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0117 0.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6329 -3.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5723 -1.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5693 -4.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5087 -2.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9450 -4.5335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8685 -0.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6061 2.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8844 -2.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3557 -0.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1360 -0.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7284 -2.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3844 -2.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 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
18 1 1 0 0 0 0
19 12 2 0 0 0 0
19 16 1 0 0 0 0
20 4 1 0 0 0 0
20 13 1 0 0 0 0
21 6 1 0 0 0 0
21 13 1 0 0 0 0
22 8 1 0 0 0 0
22 19 1 0 0 0 0
23 7 1 0 0 0 0
24 5 1 0 0 0 0
24 23 1 0 0 0 0
25 14 1 0 0 0 0
26 15 1 0 0 0 0
27 17 1 0 0 0 0
28 12 1 0 0 0 0
29 14 1 0 0 0 0
30 26 1 0 0 0 0
31 27 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 18 1 0 0 0 0
36 25 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 2 1 0 0 0 0
39 9 1 0 0 0 0
39 20 1 0 0 0 0
39 23 1 0 0 0 0
40 3 1 0 0 0 0
40 10 1 0 0 0 0
40 22 1 0 0 0 0
41 11 1 0 0 0 0
41 24 1 0 0 0 0
41 40 1 0 0 0 0
42 15 1 0 0 0 0
43 25 1 0 0 0 0
44 28 2 0 0 0 0
45 30 1 0 0 0 0
46 31 1 0 0 0 0
47 32 1 0 0 0 0
48 33 1 0 0 0 0
49 34 1 0 0 0 0
50 35 1 0 0 0 0
51 41 1 0 0 0 0
52 16 1 0 0 0 0
52 28 1 0 0 0 0
53 17 1 0 0 0 0
53 37 1 0 0 0 0
54 18 1 0 0 0 0
54 29 1 0 0 0 0
55 21 1 0 0 0 0
55 29 1 0 0 0 0
56 26 1 0 0 0 0
56 37 1 0 0 0 0
57 27 1 0 0 0 0
57 38 1 0 0 0 0
58 36 1 0 0 0 0
58 38 1 0 0 0 0
M END
3D MOL for NP0335491 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])3D SDF for NP0335491 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])
Mrv2104 05262304232D
58 65 0 0 0 0 999 V2000
9.4481 -1.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2351 1.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0117 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3875 0.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2889 2.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0723 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6360 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4511 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2920 -2.0605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6678 -0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5405 -2.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0452 2.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5435 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4799 -0.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8208 -3.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7602 -1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2890 -4.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2284 -1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4769 -3.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1041 -2.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4163 -1.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1966 -3.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9193 1.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7602 -2.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8377 2.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0117 0.3670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6329 -3.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5723 -1.1849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5693 -4.8239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5087 -2.4463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9450 -4.5335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8685 -0.5835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6061 2.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8844 -2.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3557 -0.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1360 -0.7492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7284 -2.4961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3844 -2.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 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
18 1 1 0 0 0 0
19 12 2 0 0 0 0
19 16 1 0 0 0 0
20 4 1 0 0 0 0
20 13 1 0 0 0 0
21 6 1 0 0 0 0
21 13 1 0 0 0 0
22 8 1 0 0 0 0
22 19 1 0 0 0 0
23 7 1 0 0 0 0
24 5 1 0 0 0 0
24 23 1 0 0 0 0
25 14 1 0 0 0 0
26 15 1 0 0 0 0
27 17 1 0 0 0 0
28 12 1 0 0 0 0
29 14 1 0 0 0 0
30 26 1 0 0 0 0
31 27 1 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 18 1 0 0 0 0
36 25 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 2 1 0 0 0 0
39 9 1 0 0 0 0
39 20 1 0 0 0 0
39 23 1 0 0 0 0
40 3 1 0 0 0 0
40 10 1 0 0 0 0
40 22 1 0 0 0 0
41 11 1 0 0 0 0
41 24 1 0 0 0 0
41 40 1 0 0 0 0
42 15 1 0 0 0 0
43 25 1 0 0 0 0
44 28 2 0 0 0 0
45 30 1 0 0 0 0
46 31 1 0 0 0 0
47 32 1 0 0 0 0
48 33 1 0 0 0 0
49 34 1 0 0 0 0
50 35 1 0 0 0 0
51 41 1 0 0 0 0
52 16 1 0 0 0 0
52 28 1 0 0 0 0
53 17 1 0 0 0 0
53 37 1 0 0 0 0
54 18 1 0 0 0 0
54 29 1 0 0 0 0
55 21 1 0 0 0 0
55 29 1 0 0 0 0
56 26 1 0 0 0 0
56 37 1 0 0 0 0
57 27 1 0 0 0 0
57 38 1 0 0 0 0
58 36 1 0 0 0 0
58 38 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335491
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1
> <INCHI_IDENTIFIER>
InChI=1/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1-3H3
> <INCHI_KEY>
NQKAYUABNWNCPK-UHFFFAOYNA-N
> <FORMULA>
C41H64O17
> <MOLECULAR_WEIGHT>
828.946
> <EXACT_MASS>
828.414350601
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
122
> <JCHEM_AVERAGE_POLARIZABILITY>
87.40682872134694
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-{3a-hydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one
> <JCHEM_LOGP>
-0.297604320333334
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.910211163808336
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.878552902353006
> <JCHEM_PKA_STRONGEST_BASIC>
-3.259424040352362
> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994
> <JCHEM_REFRACTIVITY>
197.82610000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
4-{3a-hydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5H-furan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0335491 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])PDB for NP0335491 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])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 17.636 -3.211 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 8.487 2.489 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.791 3.240 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 8.541 -1.585 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.025 -1.314 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.519 1.947 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.971 2.761 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.495 0.325 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 10.003 2.218 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.455 3.032 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.770 -0.539 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.439 2.970 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 11.049 -0.678 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 13.089 -2.398 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 23.123 1.227 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.406 4.499 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.668 -3.753 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 16.121 -2.940 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.978 3.020 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.533 -0.407 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 12.042 0.499 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 2.923 1.804 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.494 1.312 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.502 0.135 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 13.612 -3.846 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 23.647 -0.221 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 19.676 -4.930 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.084 4.418 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 14.081 -1.221 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 25.162 -0.492 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 20.199 -6.379 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 25.686 -1.941 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 19.206 -7.556 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 24.693 -3.118 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 17.690 -7.285 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 15.128 -4.117 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 23.177 -2.847 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 17.167 -5.837 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 9.010 1.041 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 4.462 1.854 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 4.985 0.406 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 24.116 2.404 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 12.619 -5.024 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -1.564 4.846 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 26.155 0.685 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 21.715 -6.650 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 27.202 -2.212 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 19.729 -9.005 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 25.216 -4.566 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 16.697 -8.463 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 5.355 -1.089 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 1.131 5.364 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 22.184 -4.024 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 15.597 -1.492 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 13.558 0.228 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 22.654 -1.399 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 18.160 -4.659 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 15.651 -5.566 0.000 0.00 0.00 O+0 CONECT 1 18 CONECT 2 39 CONECT 3 40 CONECT 4 5 20 CONECT 5 4 24 CONECT 6 9 21 CONECT 7 10 23 CONECT 8 11 22 CONECT 9 6 39 CONECT 10 7 40 CONECT 11 8 41 CONECT 12 19 28 CONECT 13 20 21 CONECT 14 25 29 CONECT 15 26 42 CONECT 16 19 52 CONECT 17 27 53 CONECT 18 1 36 54 CONECT 19 12 16 22 CONECT 20 4 13 39 CONECT 21 6 13 55 CONECT 22 8 19 40 CONECT 23 7 24 39 CONECT 24 5 23 41 CONECT 25 14 36 43 CONECT 26 15 30 56 CONECT 27 17 31 57 CONECT 28 12 44 52 CONECT 29 14 54 55 CONECT 30 26 32 45 CONECT 31 27 33 46 CONECT 32 30 34 47 CONECT 33 31 35 48 CONECT 34 32 37 49 CONECT 35 33 38 50 CONECT 36 18 25 58 CONECT 37 34 53 56 CONECT 38 35 57 58 CONECT 39 2 9 20 23 CONECT 40 3 10 22 41 CONECT 41 11 24 40 51 CONECT 42 15 CONECT 43 25 CONECT 44 28 CONECT 45 30 CONECT 46 31 CONECT 47 32 CONECT 48 33 CONECT 49 34 CONECT 50 35 CONECT 51 41 CONECT 52 16 28 CONECT 53 17 37 CONECT 54 18 29 CONECT 55 21 29 CONECT 56 26 37 CONECT 57 27 38 CONECT 58 36 38 MASTER 0 0 0 0 0 0 0 0 58 0 130 0 END 3D PDB for NP0335491 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])SMILES for NP0335491 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1 INCHI for NP0335491 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])InChI=1/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1-3H3 Structure for NP0335491 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside])
3D Structure for NP0335491 (Digitoxigenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-2,6-dideoxyribohexoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C41H64O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 828.9460 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 828.41435 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-{3a-hydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-{3a-hydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5H-furan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(CC(O)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(CCC32O)C2=CC(=O)OC2)C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C41H64O17/c1-18-36(58-38-35(50)33(48)31(46)27(57-38)17-53-37-34(49)32(47)30(45)26(15-42)56-37)25(43)14-29(54-18)55-21-6-9-39(2)20(13-21)4-5-24-23(39)7-10-40(3)22(8-11-41(24,40)51)19-12-28(44)52-16-19/h12,18,20-27,29-38,42-43,45-51H,4-11,13-17H2,1-3H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NQKAYUABNWNCPK-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
