Showing NP-Card for Trigoneoside XIb (NP0048521)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 20:57:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 20:57:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0048521 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trigoneoside XIb | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trigoneoside XIb 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. Trigoneoside XIb is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, trigoneoside xib has been detected, but not quantified in, fenugreeks and herbs and spices. Trigoneoside XIb is found in Trigonella foenum-graecum L. . This could make trigoneoside xib a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0048521 (Trigoneoside XIb)
Mrv0541 05061309102D
63 70 0 0 0 0 999 V2000
8.2940 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 1.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 -0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 -0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5726 0.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6857 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5057 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8605 0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5761 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2402 3.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0015 0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6941 0.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2894 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5275 1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2031 -0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 -0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6631 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0254 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1055 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 -0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8594 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8154 0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5367 -0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8547 1.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 2.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1379 1.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 -0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4258 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4304 0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 -0.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1437 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2883 0.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 3.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2629 1.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8454 -0.3144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8680 -1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5668 1.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 2.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1333 2.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5428 1.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 -1.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7090 1.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6248 1.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7183 0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 0.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9255 0.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1472 0.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0829 1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5655 0.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8124 -0.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
18 1 1 0 0 0 0
18 7 1 0 0 0 0
18 16 1 0 0 0 0
19 2 1 0 0 0 0
20 5 1 0 0 0 0
20 11 1 0 0 0 0
21 6 1 0 0 0 0
22 8 1 0 0 0 0
22 21 1 0 0 0 0
23 12 1 0 0 0 0
23 21 1 0 0 0 0
24 13 1 0 0 0 0
25 17 1 0 0 0 0
26 11 1 0 0 0 0
26 24 1 0 0 0 0
27 12 1 0 0 0 0
28 14 1 0 0 0 0
29 15 1 0 0 0 0
30 19 1 0 0 0 0
30 27 1 0 0 0 0
31 25 1 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 31 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 37 1 0 0 0 0
40 36 1 0 0 0 0
41 38 1 0 0 0 0
42 3 1 0 0 0 0
42 9 1 0 0 0 0
42 23 1 0 0 0 0
42 30 1 0 0 0 0
43 4 1 0 0 0 0
43 13 1 0 0 0 0
43 20 1 0 0 0 0
43 22 1 0 0 0 0
44 10 1 0 0 0 0
44 19 1 0 0 0 0
45 14 1 0 0 0 0
46 15 1 0 0 0 0
47 24 1 0 0 0 0
48 25 1 0 0 0 0
49 31 1 0 0 0 0
50 32 1 0 0 0 0
51 33 1 0 0 0 0
52 34 1 0 0 0 0
53 35 1 0 0 0 0
54 36 1 0 0 0 0
55 37 1 0 0 0 0
56 44 1 0 0 0 0
57 16 1 0 0 0 0
57 39 1 0 0 0 0
58 17 1 0 0 0 0
58 40 1 0 0 0 0
59 26 1 0 0 0 0
59 41 1 0 0 0 0
60 28 1 0 0 0 0
60 39 1 0 0 0 0
61 29 1 0 0 0 0
61 41 1 0 0 0 0
62 38 1 0 0 0 0
62 40 1 0 0 0 0
63 27 1 0 0 0 0
63 44 1 0 0 0 0
M END
3D SDF for NP0048521 (Trigoneoside XIb)
Mrv0541 05061309102D
63 70 0 0 0 0 999 V2000
8.2940 -0.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6091 1.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 1.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 -0.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5118 -0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5726 0.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6857 1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5057 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8605 0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3832 -0.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2793 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0458 1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5761 0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2402 3.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0015 0.5784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6941 0.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2894 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5275 1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2031 -0.2522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8431 -0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 0.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6631 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 1.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0254 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1055 0.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 -0.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8594 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 2.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8154 0.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5367 -0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8547 1.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3915 2.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1379 1.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7167 -0.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4258 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 0.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4304 0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3854 -0.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4142 0.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 0.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 0.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1437 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2883 0.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 3.1621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2629 1.7419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8454 -0.3144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8680 -1.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5668 1.8360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 2.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1333 2.6529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5428 1.3785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2281 -1.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7090 1.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6248 1.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7183 0.1699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8741 0.6229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9255 0.2308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1472 0.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0829 1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5655 0.0491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8124 -0.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
9 8 1 0 0 0 0
10 7 1 0 0 0 0
18 1 1 0 0 0 0
18 7 1 0 0 0 0
18 16 1 0 0 0 0
19 2 1 0 0 0 0
20 5 1 0 0 0 0
20 11 1 0 0 0 0
21 6 1 0 0 0 0
22 8 1 0 0 0 0
22 21 1 0 0 0 0
23 12 1 0 0 0 0
23 21 1 0 0 0 0
24 13 1 0 0 0 0
25 17 1 0 0 0 0
26 11 1 0 0 0 0
26 24 1 0 0 0 0
27 12 1 0 0 0 0
28 14 1 0 0 0 0
29 15 1 0 0 0 0
30 19 1 0 0 0 0
30 27 1 0 0 0 0
31 25 1 0 0 0 0
32 28 1 0 0 0 0
33 29 1 0 0 0 0
34 32 1 0 0 0 0
35 33 1 0 0 0 0
36 31 1 0 0 0 0
37 34 1 0 0 0 0
38 35 1 0 0 0 0
39 37 1 0 0 0 0
40 36 1 0 0 0 0
41 38 1 0 0 0 0
42 3 1 0 0 0 0
42 9 1 0 0 0 0
42 23 1 0 0 0 0
42 30 1 0 0 0 0
43 4 1 0 0 0 0
43 13 1 0 0 0 0
43 20 1 0 0 0 0
43 22 1 0 0 0 0
44 10 1 0 0 0 0
44 19 1 0 0 0 0
45 14 1 0 0 0 0
46 15 1 0 0 0 0
47 24 1 0 0 0 0
48 25 1 0 0 0 0
49 31 1 0 0 0 0
50 32 1 0 0 0 0
51 33 1 0 0 0 0
52 34 1 0 0 0 0
53 35 1 0 0 0 0
54 36 1 0 0 0 0
55 37 1 0 0 0 0
56 44 1 0 0 0 0
57 16 1 0 0 0 0
57 39 1 0 0 0 0
58 17 1 0 0 0 0
58 40 1 0 0 0 0
59 26 1 0 0 0 0
59 41 1 0 0 0 0
60 28 1 0 0 0 0
60 39 1 0 0 0 0
61 29 1 0 0 0 0
61 41 1 0 0 0 0
62 38 1 0 0 0 0
62 40 1 0 0 0 0
63 27 1 0 0 0 0
63 44 1 0 0 0 0
M END
> <DATABASE_ID>
NP0048521
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C44H74O19/c1-18(16-57-39-37(55)34(52)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-38(35(53)33(51)29(15-46)61-41)62-40-36(54)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3
> <INCHI_KEY>
RLAUJYFETVMGAO-UHFFFAOYSA-N
> <FORMULA>
C44H74O19
> <MOLECULAR_WEIGHT>
907.047
> <EXACT_MASS>
906.482430186
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
98.05467932364522
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.97
> <JCHEM_LOGP>
-1.5858942389999986
> <ALOGPS_LOGS>
-3.10
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.044901252399226
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55817535856781
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566265
> <JCHEM_POLAR_SURFACE_AREA>
307.37000000000006
> <JCHEM_REFRACTIVITY>
215.56490000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.25e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0048521 (Trigoneoside XIb)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 15.482 -1.238 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.470 3.606 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 8.219 2.786 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.483 2.350 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.158 -1.712 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 4.689 -1.542 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 14.136 1.065 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.013 2.520 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.544 2.689 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 12.806 0.287 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.715 -0.640 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.988 -0.986 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 1.952 2.180 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 23.475 0.347 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.315 5.733 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 16.803 1.080 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.762 0.993 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 15.474 0.302 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.318 2.073 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 2.246 -0.471 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.307 -0.132 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.395 1.109 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.838 0.038 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.421 2.011 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -9.381 -0.417 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.197 0.600 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 9.317 -0.209 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 22.138 1.110 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.933 4.323 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 8.989 1.296 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -8.469 -1.658 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 22.129 2.650 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.464 4.153 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 20.791 3.412 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.083 2.743 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -6.938 -1.488 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 19.461 2.635 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.171 1.502 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 19.470 1.095 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.319 -0.078 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.640 1.672 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 7.456 1.448 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.864 0.940 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 11.468 1.050 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 24.805 1.125 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -0.785 5.903 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -0.491 3.252 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -10.911 -0.587 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -9.087 -3.068 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 23.458 3.427 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -5.376 5.394 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 20.782 4.952 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -6.613 2.573 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -6.026 -2.729 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 18.123 3.397 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 12.366 2.300 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 18.141 0.317 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -7.232 1.163 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -1.728 0.431 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 20.808 0.332 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -2.021 3.082 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -4.789 0.092 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 10.850 -0.361 0.000 0.00 0.00 O+0 CONECT 1 18 CONECT 2 19 CONECT 3 42 CONECT 4 43 CONECT 5 6 20 CONECT 6 5 21 CONECT 7 10 18 CONECT 8 9 22 CONECT 9 8 42 CONECT 10 7 44 CONECT 11 20 26 CONECT 12 23 27 CONECT 13 24 43 CONECT 14 28 45 CONECT 15 29 46 CONECT 16 18 57 CONECT 17 25 58 CONECT 18 1 7 16 CONECT 19 2 30 44 CONECT 20 5 11 43 CONECT 21 6 22 23 CONECT 22 8 21 43 CONECT 23 12 21 42 CONECT 24 13 26 47 CONECT 25 17 31 48 CONECT 26 11 24 59 CONECT 27 12 30 63 CONECT 28 14 32 60 CONECT 29 15 33 61 CONECT 30 19 27 42 CONECT 31 25 36 49 CONECT 32 28 34 50 CONECT 33 29 35 51 CONECT 34 32 37 52 CONECT 35 33 38 53 CONECT 36 31 40 54 CONECT 37 34 39 55 CONECT 38 35 41 62 CONECT 39 37 57 60 CONECT 40 36 58 62 CONECT 41 38 59 61 CONECT 42 3 9 23 30 CONECT 43 4 13 20 22 CONECT 44 10 19 56 63 CONECT 45 14 CONECT 46 15 CONECT 47 24 CONECT 48 25 CONECT 49 31 CONECT 50 32 CONECT 51 33 CONECT 52 34 CONECT 53 35 CONECT 54 36 CONECT 55 37 CONECT 56 44 CONECT 57 16 39 CONECT 58 17 40 CONECT 59 26 41 CONECT 60 28 39 CONECT 61 29 41 CONECT 62 38 40 CONECT 63 27 44 MASTER 0 0 0 0 0 0 0 0 63 0 140 0 END SMILES for NP0048521 (Trigoneoside XIb)CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O INCHI for NP0048521 (Trigoneoside XIb)InChI=1S/C44H74O19/c1-18(16-57-39-37(55)34(52)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-38(35(53)33(51)29(15-46)61-41)62-40-36(54)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3 3D Structure for NP0048521 (Trigoneoside XIb) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C44H74O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 907.0470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 906.48243 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[4-(16-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 290347-58-9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C44H74O19/c1-18(16-57-39-37(55)34(52)32(50)28(14-45)60-39)7-10-44(56)19(2)30-27(63-44)12-23-21-6-5-20-11-26(24(47)13-43(20,4)22(21)8-9-42(23,30)3)59-41-38(35(53)33(51)29(15-46)61-41)62-40-36(54)31(49)25(48)17-58-40/h18-41,45-56H,5-17H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RLAUJYFETVMGAO-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 | HMDB0036485 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB015379 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00033442 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752001 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
