Showing NP-Card for Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] (NP0335529)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 02:01:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 02:01:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0335529 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside]. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0335529 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside])
Mrv2104 05262304332D
63 69 0 0 0 0 999 V2000
2.3401 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 2.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 3.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 4.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7965 4.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 2.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5169 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5169 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 3.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4266 3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1865 4.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7696 3.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5670 3.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7802 4.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1971 5.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9368 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1499 3.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9474 3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 0.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -0.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 -0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -1.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -2.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 -3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 -2.7608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 1.7764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 3.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -5.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -4.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 -3.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 -4.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 2.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 0.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 -0.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5189 -0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 -0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9474 -0.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 -1.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5189 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 -1.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 -2.7608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 -3.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 -3.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 -4.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 -5.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 17 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
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 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 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 40 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 52 1 0 0 0 0
35 36 1 0 0 0 0
35 58 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 60 1 0 0 0 0
38 39 1 0 0 0 0
38 46 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 49 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 61 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 57 1 0 0 0 0
54 55 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
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
M END
3D SDF for NP0335529 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside])
Mrv2104 05262304332D
63 69 0 0 0 0 999 V2000
2.3401 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 1.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6091 2.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1252 3.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 4.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7965 4.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 2.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5169 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5169 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1967 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 3.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3401 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4266 3.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1865 4.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7696 3.6422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5670 3.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7802 4.6528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1971 5.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9368 2.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1499 3.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9474 3.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 0.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 0.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -0.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 -0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -1.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -2.7608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 -3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 -2.7608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 1.7764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 2.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 3.4262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -5.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -4.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 -3.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 -4.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 2.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 1.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 0.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 0.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 -0.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5189 -0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 -0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9474 -0.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2325 -1.9358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5189 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 -1.9358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 -2.7608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 -3.1732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0890 -3.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 -4.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 -5.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 22 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 17 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
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 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 2 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 40 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 52 1 0 0 0 0
35 36 1 0 0 0 0
35 58 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 60 1 0 0 0 0
38 39 1 0 0 0 0
38 46 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 49 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 61 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 57 1 0 0 0 0
54 55 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
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335529
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1/C47H78O16/c1-7-24(22(2)3)9-8-23(4)28-12-13-29-27-11-10-25-18-26(14-16-46(25,5)30(27)15-17-47(28,29)6)58-44-41(38(55)35(52)32(20-49)60-44)63-45-42(39(56)36(53)33(21-50)61-45)62-43-40(57)37(54)34(51)31(19-48)59-43/h8-9,11,22-26,28-45,48-57H,7,10,12-21H2,1-6H3/b9-8+
> <INCHI_KEY>
GKJMLOMZBLJNRX-CMDGGOBGNA-N
> <FORMULA>
C47H78O16
> <MOLECULAR_WEIGHT>
899.125
> <EXACT_MASS>
898.528986432
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
141
> <JCHEM_AVERAGE_POLARIZABILITY>
98.81152037597826
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2-{[2-({1-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_LOGP>
2.170048198333337
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.498606432181646
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.997975114684627
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810838020447328
> <JCHEM_POLAR_SURFACE_AREA>
257.67999999999995
> <JCHEM_REFRACTIVITY>
228.12260000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[2-({1-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0335529 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside])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 4.368 4.086 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 5.834 3.611 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.737 4.856 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.834 6.103 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 6.308 7.566 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.220 8.657 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.367 4.856 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.367 3.316 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.965 4.086 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.300 3.316 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.300 1.776 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.965 1.006 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.367 1.776 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 1.701 1.006 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 3.036 1.776 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.036 3.316 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 1.701 4.086 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 1.701 5.626 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 3.036 6.396 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 4.368 5.626 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.530 7.158 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 7.815 7.887 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 8.903 6.799 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.392 7.197 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 10.790 8.685 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 9.701 9.773 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 11.082 4.620 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.480 6.108 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 12.968 6.506 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.634 1.006 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -4.966 1.776 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.301 1.006 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.301 -0.534 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.633 -1.304 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.633 -2.844 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.301 -3.613 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -6.301 -5.153 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.966 -5.923 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.634 -5.153 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -4.966 3.316 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -6.301 4.086 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.301 5.626 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -7.633 6.396 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -6.301 -9.773 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -6.301 -8.233 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.966 -7.463 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.634 -8.233 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -8.967 4.086 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.633 3.316 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -7.633 1.776 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -8.967 1.006 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -8.967 -0.534 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -10.302 -1.304 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.634 -0.534 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -12.968 -1.304 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -11.634 -3.613 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -10.302 -2.844 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.967 -3.613 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -8.967 -5.153 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -7.633 -5.923 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -7.633 -7.463 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.967 -8.233 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -8.967 -9.773 0.000 0.00 0.00 O+0 CONECT 1 2 16 20 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 20 CONECT 5 4 6 22 CONECT 6 5 CONECT 7 8 CONECT 8 7 9 13 17 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 30 CONECT 12 11 13 CONECT 13 8 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 1 15 17 CONECT 17 8 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 1 4 19 21 CONECT 21 20 CONECT 22 5 23 CONECT 23 22 24 CONECT 24 23 25 28 CONECT 25 24 26 CONECT 26 25 CONECT 27 28 CONECT 28 24 27 29 CONECT 29 28 CONECT 30 11 31 CONECT 31 30 32 40 CONECT 32 31 33 50 CONECT 33 32 34 CONECT 34 33 35 52 CONECT 35 34 36 58 CONECT 36 35 37 CONECT 37 36 38 60 CONECT 38 37 39 46 CONECT 39 38 CONECT 40 31 41 CONECT 41 40 42 49 CONECT 42 41 43 CONECT 43 42 CONECT 44 45 CONECT 45 44 46 61 CONECT 46 38 45 47 CONECT 47 46 CONECT 48 49 CONECT 49 41 48 50 CONECT 50 32 49 51 CONECT 51 50 CONECT 52 34 53 CONECT 53 52 54 57 CONECT 54 53 55 CONECT 55 54 CONECT 56 57 CONECT 57 53 56 58 CONECT 58 35 57 59 CONECT 59 58 CONECT 60 37 61 CONECT 61 45 60 62 CONECT 62 61 63 CONECT 63 62 MASTER 0 0 0 0 0 0 0 0 63 0 138 0 END SMILES for NP0335529 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside])CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)C INCHI for NP0335529 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside])InChI=1/C47H78O16/c1-7-24(22(2)3)9-8-23(4)28-12-13-29-27-11-10-25-18-26(14-16-46(25,5)30(27)15-17-47(28,29)6)58-44-41(38(55)35(52)32(20-49)60-44)63-45-42(39(56)36(53)33(21-50)61-45)62-43-40(57)37(54)34(51)31(19-48)59-43/h8-9,11,22-26,28-45,48-57H,7,10,12-21H2,1-6H3/b9-8+ 3D Structure for NP0335529 (Chondrillasterol 3-[glucosyl-(1->2)-glucosyl-(1->2)-glucoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H78O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 899.1250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 898.52899 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2-{[2-({1-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(2-{[2-({1-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(\C=C\C(C)C1CCC2C3=CCC4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C47H78O16/c1-7-24(22(2)3)9-8-23(4)28-12-13-29-27-11-10-25-18-26(14-16-46(25,5)30(27)15-17-47(28,29)6)58-44-41(38(55)35(52)32(20-49)60-44)63-45-42(39(56)36(53)33(21-50)61-45)62-43-40(57)37(54)34(51)31(19-48)59-43/h8-9,11,22-26,28-45,48-57H,7,10,12-21H2,1-6H3/b9-8+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GKJMLOMZBLJNRX-CMDGGOBGNA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
