Showing NP-Card for Capsicoside C3 (NP0049759)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:17:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:17:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049759 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Capsicoside C3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Capsicoside C3 belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Capsicoside C3 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, capsicoside C3 has been detected, but not quantified in, several different foods, such as yellow bell peppers, red bell peppers, orange bell peppers, herbs and spices, and italian sweet red peppers. This could make capsicoside C3 a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0049759 (Capsicoside C3)
Mrv0541 02241211542D
61 69 0 0 0 0 999 V2000
3.9869 0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2427 -0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 -0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2427 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 -2.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0588 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5434 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 -3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 -3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0298 2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3162 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3162 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0298 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0265 -1.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0265 -0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7800 -0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4482 -0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3617 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0298 0.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6081 0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 0.2503 0.0000 O 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 55 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 54 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 20 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
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 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
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 32 1 0 0 0 0
26 27 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
30 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
34 40 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 42 1 0 0 0 0
37 38 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
41 44 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 52 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
48 51 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
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 61 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
58 60 1 0 0 0 0
60 61 1 0 0 0 0
M END
3D SDF for NP0049759 (Capsicoside C3)
Mrv0541 02241211542D
61 69 0 0 0 0 999 V2000
3.9869 0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2427 -0.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 -0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2427 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 -2.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5434 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0588 -0.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5434 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1148 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8298 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 -3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 -3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 -3.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3138 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4575 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1725 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8861 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 3.7126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0298 2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3162 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3162 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0298 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0265 -1.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0265 -0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7800 -0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4482 -0.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3617 0.3988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0298 0.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6081 0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9412 0.2503 0.0000 O 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 55 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 54 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 20 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
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 22 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
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 32 1 0 0 0 0
26 27 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
30 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
34 40 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 42 1 0 0 0 0
37 38 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
41 44 1 0 0 0 0
42 43 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 52 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
48 51 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
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 61 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
58 60 1 0 0 0 0
60 61 1 0 0 0 0
M END
> <DATABASE_ID>
NP0049759
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C44H70O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(52)33(50)37(29(16-46)58-40)59-41-36(53)38(32(49)28(15-45)57-41)60-39-34(51)31(48)26(47)18-54-39/h5,19-20,22-41,45-53H,6-18H2,1-4H3
> <INCHI_KEY>
OKFUWWZDPLSBLG-UHFFFAOYSA-N
> <FORMULA>
C44H70O17
> <MOLECULAR_WEIGHT>
871.0164
> <EXACT_MASS>
870.461300814
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
93.76666005603101
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.51
> <JCHEM_LOGP>
0.24513345900000186
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.235749455800047
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.787847659479985
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813780589368957
> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999994
> <JCHEM_REFRACTIVITY>
211.54330000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.70e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049759 (Capsicoside C3)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 7.442 0.875 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 7.920 -0.590 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 7.014 -1.835 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.920 -3.080 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 7.014 -4.327 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.548 -3.850 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.216 -4.620 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.881 -3.850 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.881 -2.310 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.216 -1.540 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.548 -2.310 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.710 -0.780 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.216 -6.160 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.881 -6.930 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.549 -6.160 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.214 -6.930 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.120 -6.160 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.120 -4.620 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.214 -3.850 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.549 -4.620 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 1.549 -3.080 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.452 -6.930 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.787 -6.160 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -5.122 -6.930 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -6.454 -6.160 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.789 -6.930 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -9.121 -6.160 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -2.452 -3.850 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -3.787 -4.620 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.122 -3.850 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.122 -2.310 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.454 -4.620 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -7.789 -3.850 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.789 -2.310 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.454 -1.540 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.454 0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.122 0.770 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -5.122 2.310 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -10.456 -2.310 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -9.121 -1.540 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.121 0.000 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.789 0.770 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.789 2.310 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -10.456 0.770 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -10.456 2.310 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -9.121 3.080 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -9.121 4.620 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -10.456 5.390 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -10.456 6.930 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -13.122 5.390 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -11.790 4.620 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -11.790 3.080 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -13.122 2.310 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 9.383 -2.605 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 9.383 -1.065 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 10.789 -1.691 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.037 -0.785 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 11.875 0.744 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 13.122 1.650 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 10.468 1.371 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 9.224 0.467 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 55 CONECT 3 2 4 11 CONECT 4 3 5 54 CONECT 5 4 6 CONECT 6 5 7 11 CONECT 7 6 8 13 CONECT 8 7 9 20 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 3 6 10 12 CONECT 12 11 CONECT 13 7 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 8 15 19 21 CONECT 21 20 CONECT 22 17 23 CONECT 23 22 24 29 CONECT 24 23 25 CONECT 25 24 26 32 CONECT 26 25 27 CONECT 27 26 CONECT 28 29 CONECT 29 23 28 30 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 25 30 33 CONECT 33 32 34 CONECT 34 33 35 40 CONECT 35 34 36 CONECT 36 35 37 42 CONECT 37 36 38 CONECT 38 37 CONECT 39 40 CONECT 40 34 39 41 CONECT 41 40 42 44 CONECT 42 36 41 43 CONECT 43 42 CONECT 44 41 45 CONECT 45 44 46 52 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 51 CONECT 49 48 CONECT 50 51 CONECT 51 48 50 52 CONECT 52 45 51 53 CONECT 53 52 CONECT 54 4 55 CONECT 55 2 54 56 61 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 CONECT 61 55 60 MASTER 0 0 0 0 0 0 0 0 61 0 138 0 END SMILES for NP0049759 (Capsicoside C3)CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1 INCHI for NP0049759 (Capsicoside C3)InChI=1S/C44H70O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(52)33(50)37(29(16-46)58-40)59-41-36(53)38(32(49)28(15-45)57-41)60-39-34(51)31(48)26(47)18-54-39/h5,19-20,22-41,45-53H,6-18H2,1-4H3 3D Structure for NP0049759 (Capsicoside C3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C44H70O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 871.0164 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 870.46130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 125456-10-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H70O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(52)33(50)37(29(16-46)58-40)59-41-36(53)38(32(49)28(15-45)57-41)60-39-34(51)31(48)26(47)18-54-39/h5,19-20,22-41,45-53H,6-18H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | OKFUWWZDPLSBLG-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic 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 | HMDB0040950 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB020797 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 14408723 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||