Showing NP-Card for (+)-Theasaponin H1 (NP0072464)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 17:49:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 17:49:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0072464 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (+)-Theasaponin H1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (+)-Theasaponin H1 is found in Camellia sinensis . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0072464 ((+)-Theasaponin H1)
Mrv1652304282219492D
84 92 0 0 1 0 999 V2000
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M END
3D MOL for NP0072464 ((+)-Theasaponin H1)
RDKit 3D
174182 0 0 0 0 0 0 0 0999 V2000
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2.1850 2.8944 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4700 3.4203 0.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1090 0.7467 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3491 2.1162 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3767 1.8130 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8471 2.6801 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2679 2.8046 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5237 -0.3448 1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1321 1.3329 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 0.2383 2.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8814 0.5270 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4450 1.6518 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0543 0.1259 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2752 1.3223 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5312 -1.4779 -2.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2946 -1.5838 -2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6749 -3.6688 -3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
71 70 1 0
70 68 1 0
68 69 2 0
66 68 1 0
66 67 1 6
66 23 1 0
23 22 1 0
22 21 1 0
21 19 1 0
19 20 1 6
19 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 6
75 18 1 0
18 17 1 0
17 16 1 0
16 15 2 0
15 14 1 0
14 13 1 0
13 10 1 0
10 11 1 1
10 12 1 0
10 9 1 0
9 8 1 0
8 7 1 0
7 5 1 0
5 6 2 0
5 3 1 0
3 4 1 0
3 2 2 0
2 1 1 0
8 82 1 0
82 83 1 6
83 84 1 0
82 80 1 0
80 81 1 0
80 79 1 0
79 77 1 0
77 78 1 1
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 31 1 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
33 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
57 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
27 28 1 0
28 30 1 0
28 29 2 0
72 66 1 0
77 75 1 0
53 25 1 0
64 55 1 0
18 19 1 0
77 15 1 0
42 35 1 0
51 44 1 0
82 14 1 0
71154 1 0
71155 1 0
71156 1 0
67151 1 0
67152 1 0
67153 1 0
23115 1 1
22113 1 0
22114 1 0
21111 1 0
21112 1 0
20108 1 0
20109 1 0
20110 1 0
72157 1 1
73158 1 0
73159 1 0
74160 1 0
74161 1 0
76162 1 0
76163 1 0
76164 1 0
18107 1 1
17105 1 0
17106 1 0
16104 1 0
14103 1 6
13101 1 0
13102 1 0
11 95 1 0
11 96 1 0
11 97 1 0
12 98 1 0
12 99 1 0
12100 1 0
9 93 1 0
9 94 1 0
8 92 1 6
4 89 1 0
4 90 1 0
4 91 1 0
2 88 1 0
1 85 1 0
1 86 1 0
1 87 1 0
83172 1 0
83173 1 0
84174 1 0
80170 1 6
81171 1 0
79168 1 0
79169 1 0
78165 1 0
78166 1 0
78167 1 0
25116 1 1
27117 1 1
31119 1 1
32120 1 0
33121 1 6
35122 1 6
37123 1 0
37124 1 0
38125 1 6
39126 1 0
40127 1 6
41128 1 0
42129 1 1
44130 1 1
46131 1 0
46132 1 0
47133 1 6
48134 1 0
49135 1 6
50136 1 0
51137 1 6
52138 1 0
53139 1 6
55140 1 1
57141 1 1
58142 1 0
58143 1 0
59144 1 0
60145 1 6
61146 1 0
62147 1 1
63148 1 0
64149 1 6
65150 1 0
30118 1 0
M END
3D SDF for NP0072464 ((+)-Theasaponin H1)
Mrv1652304282219492D
84 92 0 0 1 0 999 V2000
9.4142 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 -1.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4142 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5892 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1767 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3517 -1.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9392 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1142 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1142 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9392 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3517 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1767 -0.1840 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5892 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5267 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8767 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4642 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8767 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4642 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6392 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 -1.6129 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6392 -0.8984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6104 -0.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9395 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2111 -0.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9683 0.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 0.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4017 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 -3.7563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1642 -3.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7517 -3.0418 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1642 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7517 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4858 -0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 -0.8984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7233 -1.6129 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3108 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4858 -2.3274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5721 -3.1478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1313 -2.4136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 -1.6129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 0.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0733 -3.0418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -3.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0733 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -5.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3108 -5.1852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3852 -4.3802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4014 -3.4182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7012 -2.6735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 -2.7620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9532 -3.2470 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0395 -4.0674 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7931 -4.4030 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3351 -3.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 -3.0976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -4.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 -3.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 -3.2470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4634 -4.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7233 -5.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 -4.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 -5.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2267 -4.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2892 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0279 -0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0879 0.6365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8267 -0.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6517 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0642 -0.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0642 0.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8892 0.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3017 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6517 1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1138 -2.7645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4430 -3.1519 0.0000 C 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 1 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
10 9 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
4 14 1 0 0 0 0
14 15 1 1 0 0 0
12 16 1 1 0 0 0
11 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 6 0 0 0
19 20 1 0 0 0 0
10 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
24 25 1 6 0 0 0
24 26 1 1 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
23 30 1 6 0 0 0
31 30 1 1 0 0 0
31 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
35 36 1 0 0 0 0
31 36 1 0 0 0 0
36 37 1 1 0 0 0
38 37 1 1 0 0 0
38 39 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
42 43 1 0 0 0 0
38 43 1 0 0 0 0
43 44 1 6 0 0 0
42 45 1 1 0 0 0
41 46 1 6 0 0 0
40 47 1 1 0 0 0
47 48 1 0 0 0 0
35 49 1 6 0 0 0
50 49 1 6 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
50 55 1 0 0 0 0
55 56 1 1 0 0 0
57 56 1 1 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
57 62 1 0 0 0 0
60 63 1 6 0 0 0
59 64 1 1 0 0 0
58 65 1 6 0 0 0
54 66 1 6 0 0 0
53 67 1 6 0 0 0
34 68 1 1 0 0 0
33 69 1 6 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
20 72 1 6 0 0 0
11 73 1 6 0 0 0
4 74 1 6 0 0 0
74 75 1 0 0 0 0
3 76 1 1 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
77 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
79 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
M END
> <DATABASE_ID>
NP0072464
> <DATABASE_NAME>
NP-MRD
> <SMILES>
COC(=O)[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)C[C@H](OC(=O)C(\C)=C/C)[C@]3(CO)[C@H](O)C[C@@]12C)O[C@H]1O[C@@H]([C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C58H90O26/c1-10-24(2)47(73)79-34-19-53(3,4)17-26-25-11-12-30-54(5)15-14-33(57(8,52(74)75-9)31(54)13-16-55(30,6)56(25,7)18-32(63)58(26,34)23-60)80-51-45(84-49-40(69)38(67)37(66)29(20-59)78-49)42(41(70)43(82-51)46(71)72)81-50-44(36(65)28(62)22-77-50)83-48-39(68)35(64)27(61)21-76-48/h10-11,26-45,48-51,59-70H,12-23H2,1-9H3,(H,71,72)/b24-10-/t26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36?,37+,38-,39+,40+,41-,42-,43-,44+,45+,48-,49-,50-,51-,54+,55+,56+,57-,58-/m0/s1
> <INCHI_KEY>
WJYSPUWSERPACT-GALLKKJNSA-N
> <FORMULA>
C58H90O26
> <MOLECULAR_WEIGHT>
1203.332
> <EXACT_MASS>
1202.572033018
> <JCHEM_ACCEPTOR_COUNT>
24
> <JCHEM_ATOM_COUNT>
174
> <JCHEM_AVERAGE_POLARIZABILITY>
125.80593040891547
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.94
> <JCHEM_LOGP>
-0.291126727333333
> <ALOGPS_LOGS>
-3.05
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.911942612136297
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1675633195303727
> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791
> <JCHEM_POLAR_SURFACE_AREA>
406.50000000000006
> <JCHEM_REFRACTIVITY>
284.6247000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0072464 ((+)-Theasaponin H1)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 17.573 -4.344 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 18.343 -3.011 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 17.573 -1.677 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.033 -1.677 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 15.263 -3.011 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 16.033 -4.344 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.723 -3.011 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.953 -4.344 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 11.413 -4.344 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 10.643 -3.011 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 11.413 -1.677 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.953 -1.677 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.723 -0.343 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 15.263 -0.343 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 16.033 0.990 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 12.183 -0.343 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.643 -0.343 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.103 -0.343 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.333 -1.677 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.103 -3.011 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.333 -4.344 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.793 -4.344 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 6.023 -3.011 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 6.793 -1.677 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 6.739 -0.138 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.487 -0.861 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 4.127 -1.584 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 5.541 0.678 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 4.235 1.494 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 4.483 -3.011 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 3.713 -4.344 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 4.483 -5.678 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 3.713 -7.012 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.173 -7.012 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.403 -5.678 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.173 -4.344 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 1.403 -3.011 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.137 -3.011 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.907 -1.677 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.447 -1.677 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.217 -3.011 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.447 -4.344 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.907 -4.344 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.068 -5.876 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -3.978 -4.505 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -4.757 -3.011 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.217 -0.343 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.447 0.990 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -0.137 -5.678 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -0.907 -7.012 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.137 -8.345 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.907 -9.679 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.447 -9.679 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.586 -8.176 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.616 -6.381 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -3.176 -4.991 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.892 -5.156 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.646 -6.061 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.807 -7.593 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.214 -8.219 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.226 -6.704 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -6.299 -5.782 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -3.677 -8.119 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -4.951 -6.562 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -5.186 -6.061 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -4.598 -9.008 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -3.217 -11.013 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 1.403 -8.345 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 4.483 -8.345 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 3.713 -9.679 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 6.023 -8.345 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 9.873 -4.344 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 11.252 -0.145 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 16.803 -0.343 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 16.964 1.188 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 18.343 -0.343 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 19.883 -0.343 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 20.653 -1.677 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 20.653 0.990 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 22.193 0.990 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 22.963 -0.343 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 19.883 2.324 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 18.879 -5.160 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 17.627 -5.883 0.000 0.00 0.00 C+0 CONECT 1 2 6 83 84 CONECT 2 1 3 CONECT 3 2 4 76 CONECT 4 3 5 14 74 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 12 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 20 CONECT 11 10 12 17 73 CONECT 12 11 7 13 16 CONECT 13 12 14 CONECT 14 13 4 15 CONECT 15 14 CONECT 16 12 CONECT 17 11 18 CONECT 18 17 19 CONECT 19 18 20 24 CONECT 20 19 10 21 72 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 30 CONECT 24 23 19 25 26 CONECT 25 24 CONECT 26 24 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 CONECT 30 23 31 CONECT 31 30 32 36 CONECT 32 31 33 CONECT 33 32 34 69 CONECT 34 33 35 68 CONECT 35 34 36 49 CONECT 36 35 31 37 CONECT 37 36 38 CONECT 38 37 39 43 CONECT 39 38 40 CONECT 40 39 41 47 CONECT 41 40 42 46 CONECT 42 41 43 45 CONECT 43 42 38 44 CONECT 44 43 CONECT 45 42 CONECT 46 41 CONECT 47 40 48 CONECT 48 47 CONECT 49 35 50 CONECT 50 49 51 55 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 67 CONECT 54 53 55 66 CONECT 55 54 50 56 CONECT 56 55 57 CONECT 57 56 58 62 CONECT 58 57 59 65 CONECT 59 58 60 64 CONECT 60 59 61 63 CONECT 61 60 62 CONECT 62 61 57 CONECT 63 60 CONECT 64 59 CONECT 65 58 CONECT 66 54 CONECT 67 53 CONECT 68 34 CONECT 69 33 70 71 CONECT 70 69 CONECT 71 69 CONECT 72 20 CONECT 73 11 CONECT 74 4 75 CONECT 75 74 CONECT 76 3 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 82 CONECT 80 79 81 CONECT 81 80 CONECT 82 79 CONECT 83 1 CONECT 84 1 MASTER 0 0 0 0 0 0 0 0 84 0 184 0 END SMILES for NP0072464 ((+)-Theasaponin H1)COC(=O)[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)C[C@H](OC(=O)C(\C)=C/C)[C@]3(CO)[C@H](O)C[C@@]12C)O[C@H]1O[C@@H]([C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O INCHI for NP0072464 ((+)-Theasaponin H1)InChI=1S/C58H90O26/c1-10-24(2)47(73)79-34-19-53(3,4)17-26-25-11-12-30-54(5)15-14-33(57(8,52(74)75-9)31(54)13-16-55(30,6)56(25,7)18-32(63)58(26,34)23-60)80-51-45(84-49-40(69)38(67)37(66)29(20-59)78-49)42(41(70)43(82-51)46(71)72)81-50-44(36(65)28(62)22-77-50)83-48-39(68)35(64)27(61)21-76-48/h10-11,26-45,48-51,59-70H,12-23H2,1-9H3,(H,71,72)/b24-10-/t26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36?,37+,38-,39+,40+,41-,42-,43-,44+,45+,48-,49-,50-,51-,54+,55+,56+,57-,58-/m0/s1 3D Structure for NP0072464 ((+)-Theasaponin H1) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H90O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1203.3320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1202.57203 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6S)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6S)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9S,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-9-{[(2Z)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC(=O)[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)C[C@H](OC(=O)C(\C)=C/C)[C@]3(CO)[C@H](O)C[C@@]12C)O[C@H]1O[C@@H]([C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H90O26/c1-10-24(2)47(73)79-34-19-53(3,4)17-26-25-11-12-30-54(5)15-14-33(57(8,52(74)75-9)31(54)13-16-55(30,6)56(25,7)18-32(63)58(26,34)23-60)80-51-45(84-49-40(69)38(67)37(66)29(20-59)78-49)42(41(70)43(82-51)46(71)72)81-50-44(36(65)28(62)22-77-50)83-48-39(68)35(64)27(61)21-76-48/h10-11,26-45,48-51,59-70H,12-23H2,1-9H3,(H,71,72)/b24-10-/t26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36?,37+,38-,39+,40+,41-,42-,43-,44+,45+,48-,49-,50-,51-,54+,55+,56+,57-,58-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WJYSPUWSERPACT-GALLKKJNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
