Showing NP-Card for Trigoneoside XIIb (NP0048479)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 20:57:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 20:57:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0048479 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trigoneoside XIIb | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trigoneoside XIIb belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Trigoneoside XIIb is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, trigoneoside xiib has been detected, but not quantified in, fenugreeks and herbs and spices. Trigoneoside XIIb is found in Trigonella foenum and Trigonella foenum-graecum L. . This could make trigoneoside xiib a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0048479 (Trigoneoside XIIb)
Mrv0541 02241209082D
63 70 0 0 0 0 999 V2000
-4.5906 1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5906 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2443 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2443 2.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0121 2.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0121 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7989 3.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 4.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 3.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8749 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 3.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 4.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 -1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 -2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 -3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 -2.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7377 -3.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4533 -2.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 -4.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -3.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -1.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1607 -2.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1607 -2.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 -3.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 -2.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 -2.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 -1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 -4.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0176 -3.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0176 -1.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 -0.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3090 2.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7378 2.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7378 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 3.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3090 0.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4533 1.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4519 3.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0262 4.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 23 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 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
9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
20 22 1 0 0 0 0
23 32 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
30 53 1 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
37 42 1 0 0 0 0
38 39 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 49 1 0 0 0 0
46 47 1 0 0 0 0
46 50 1 0 0 0 0
47 48 1 0 0 0 0
47 51 1 0 0 0 0
48 52 1 0 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 59 1 0 0 0 0
56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 1 0 0 0 0
57 62 1 0 0 0 0
58 63 1 0 0 0 0
59 60 1 0 0 0 0
M END
3D SDF for NP0048479 (Trigoneoside XIIb)
Mrv0541 02241209082D
63 70 0 0 0 0 999 V2000
-4.5906 1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5906 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 0.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 1.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7363 2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 2.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2443 1.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2443 2.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0121 2.1539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0121 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2359 3.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7989 3.7682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 4.0077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 -0.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1633 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 3.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8749 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5906 3.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 4.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 -1.7286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 -2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0220 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 -3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 -2.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 -2.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7377 -3.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4533 -2.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3064 -4.2087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -3.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -1.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1607 -2.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1607 -2.9673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 -3.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 -2.9673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 -2.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 -1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 -4.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0176 -3.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0176 -1.7286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 -0.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3064 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3090 2.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 1.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7378 2.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7378 2.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 3.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0246 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3090 0.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4533 1.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4519 3.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0262 4.2058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 23 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 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
9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
20 22 1 0 0 0 0
23 32 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
30 53 1 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
37 42 1 0 0 0 0
38 39 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 48 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 49 1 0 0 0 0
46 47 1 0 0 0 0
46 50 1 0 0 0 0
47 48 1 0 0 0 0
47 51 1 0 0 0 0
48 52 1 0 0 0 0
53 54 1 0 0 0 0
53 58 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 59 1 0 0 0 0
56 57 1 0 0 0 0
56 61 1 0 0 0 0
57 58 1 0 0 0 0
57 62 1 0 0 0 0
58 63 1 0 0 0 0
59 60 1 0 0 0 0
M END
> <DATABASE_ID>
NP0048479
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5=CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15-18H2,1-5H3
> <INCHI_KEY>
LWXZBNGSFONONO-UHFFFAOYSA-N
> <FORMULA>
C45H74O18
> <MOLECULAR_WEIGHT>
903.0583
> <EXACT_MASS>
902.487515564
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
97.02668357282853
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-17-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.16
> <JCHEM_LOGP>
-0.34408762866666587
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.044151835630164
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55768828903237
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483772987566265
> <JCHEM_POLAR_SURFACE_AREA>
287.14
> <JCHEM_REFRACTIVITY>
219.3182000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.85e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-17-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0048479 (Trigoneoside XIIb)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 -8.569 2.014 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.569 0.473 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -7.236 -0.298 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.905 0.473 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.905 2.014 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -7.236 2.782 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.571 -0.298 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.241 0.473 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.241 2.014 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -4.571 2.782 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.912 2.782 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.912 4.316 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.241 5.082 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.571 4.316 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.456 2.310 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.440 3.550 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.456 4.786 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 1.889 4.021 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 1.889 5.544 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.440 6.014 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 1.491 7.034 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.035 7.481 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -9.905 -0.298 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.905 3.550 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.912 5.857 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.225 6.315 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 4.561 5.544 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.897 6.315 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 7.233 5.544 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 8.569 6.315 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 5.897 7.856 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -9.905 -3.227 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -11.241 -3.997 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -11.241 -5.541 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.905 -6.315 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.572 -5.541 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.572 -3.997 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -12.577 -6.312 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -13.913 -5.541 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -9.905 -7.856 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 -7.236 -6.310 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -7.236 -3.227 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.900 -3.997 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.900 -5.539 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.567 -6.310 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.236 -5.539 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -3.236 -3.997 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.567 -3.229 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.567 -7.851 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.900 -6.310 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -1.900 -3.227 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -4.567 -1.688 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 9.905 5.544 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 9.910 4.003 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 11.246 3.234 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 12.577 4.003 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 12.577 5.544 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 11.246 6.310 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 11.246 1.693 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 9.910 0.922 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 13.913 3.232 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 13.910 6.315 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 11.249 7.851 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 23 CONECT 3 2 4 CONECT 4 3 5 7 CONECT 5 4 6 10 24 CONECT 6 1 5 CONECT 7 4 8 CONECT 8 7 9 CONECT 9 8 10 11 CONECT 10 5 9 14 CONECT 11 9 12 15 CONECT 12 11 13 17 25 CONECT 13 12 14 CONECT 14 10 13 CONECT 15 11 16 CONECT 16 15 17 18 CONECT 17 12 16 20 CONECT 18 16 19 CONECT 19 18 20 21 26 CONECT 20 17 19 22 CONECT 21 19 CONECT 22 20 CONECT 23 2 32 CONECT 24 5 CONECT 25 12 CONECT 26 19 27 CONECT 27 26 28 CONECT 28 27 29 31 CONECT 29 28 30 CONECT 30 29 53 CONECT 31 28 CONECT 32 23 33 37 CONECT 33 32 34 CONECT 34 33 35 38 CONECT 35 34 36 40 CONECT 36 35 37 41 CONECT 37 32 36 42 CONECT 38 34 39 CONECT 39 38 CONECT 40 35 CONECT 41 36 CONECT 42 37 43 CONECT 43 42 44 48 CONECT 44 43 45 CONECT 45 44 46 49 CONECT 46 45 47 50 CONECT 47 46 48 51 CONECT 48 43 47 52 CONECT 49 45 CONECT 50 46 CONECT 51 47 CONECT 52 48 CONECT 53 30 54 58 CONECT 54 53 55 CONECT 55 54 56 59 CONECT 56 55 57 61 CONECT 57 56 58 62 CONECT 58 53 57 63 CONECT 59 55 60 CONECT 60 59 CONECT 61 56 CONECT 62 57 CONECT 63 58 MASTER 0 0 0 0 0 0 0 0 63 0 140 0 END SMILES for NP0048479 (Trigoneoside XIIb)CC(CCC1(O)OC2CC3C4CCC5=CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O INCHI for NP0048479 (Trigoneoside XIIb)InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15-18H2,1-5H3 3D Structure for NP0048479 (Trigoneoside XIIb) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C45H74O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 903.0583 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 902.48752 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-17-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-17-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 290348-00-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(CCC1(O)OC2CC3C4CCC5=CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15-18H2,1-5H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LWXZBNGSFONONO-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 glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | HMDB0036280 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB015146 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00033443 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 85175693 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
