Showing metabocard for Congmunoside XIV (HMDB0039418)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 00:52:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:12 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039418 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Congmunoside XIV | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Congmunoside XIV belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Congmunoside XIV. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039418 (Congmunoside XIV)
Mrv0541 05061311082D
80 88 0 0 0 0 999 V2000
6.6140 2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7166 3.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6560 3.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.6140 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7574 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0541 1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8995 1.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1850 2.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.3284 -0.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1850 0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.0429 -0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.9008 2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4706 1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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80 49 1 0 0 0 0
80 51 1 0 0 0 0
M END
3D MOL for HMDB0039418 (Congmunoside XIV)HMDB0039418
RDKit 3D
Congmunoside XIV
172180 0 0 0 0 0 0 0 0999 V2000
-7.3704 1.4990 -7.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5818 -0.7558 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2768 -2.3680 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1198 -4.5776 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 -3.2686 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0535 -4.7732 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4719 -3.5154 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 -6.1479 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6756 -5.8315 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0949 -6.0425 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5409 -4.5273 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7331 -3.6324 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0708 -5.2409 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7937 -1.4116 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6469 -0.4316 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
33 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
17 52 1 0
52 53 1 0
52 54 1 0
10 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
55 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
70 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
66 79 1 0
79 80 1 0
79 8 1 0
52 12 1 0
64 57 1 0
77 68 1 0
22 15 1 0
50 25 1 0
50 20 1 0
33 26 1 0
46 37 1 0
1 81 1 0
1 82 1 0
1 83 1 0
2 84 1 0
2 85 1 0
3 86 1 0
3 87 1 0
4 88 1 0
4 89 1 0
8 90 1 0
10 91 1 0
12 92 1 0
13 93 1 0
13 94 1 0
14 95 1 0
14 96 1 0
16 97 1 0
16 98 1 0
16 99 1 0
17100 1 0
18101 1 0
18102 1 0
19103 1 0
19104 1 0
21105 1 0
21106 1 0
21107 1 0
22108 1 0
23109 1 0
23110 1 0
24111 1 0
26112 1 0
27113 1 0
27114 1 0
29115 1 0
29116 1 0
29117 1 0
30118 1 0
30119 1 0
30120 1 0
31121 1 0
31122 1 0
32123 1 0
32124 1 0
37125 1 0
39126 1 0
40127 1 0
40128 1 0
41129 1 0
42130 1 0
43131 1 0
44132 1 0
45133 1 0
46134 1 0
47135 1 0
48136 1 0
48137 1 0
49138 1 0
49139 1 0
51140 1 0
51141 1 0
51142 1 0
53143 1 0
53144 1 0
53145 1 0
54146 1 0
54147 1 0
54148 1 0
55149 1 0
57150 1 0
59151 1 0
59152 1 0
60153 1 0
61154 1 0
62155 1 0
63156 1 0
64157 1 0
65158 1 0
66159 1 0
68160 1 0
70161 1 0
71162 1 0
71163 1 0
72164 1 0
73165 1 0
74166 1 0
75167 1 0
76168 1 0
77169 1 0
78170 1 0
79171 1 0
80172 1 0
M END
3D SDF for HMDB0039418 (Congmunoside XIV)
Mrv0541 05061311082D
80 88 0 0 0 0 999 V2000
6.6140 2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7166 3.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6560 3.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4297 -1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3691 -1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6140 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7574 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0541 1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8995 1.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1850 2.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0429 2.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3284 1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3284 -0.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1850 0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8995 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0429 -0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9008 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4718 0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9008 2.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1863 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4718 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 1.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4732 1.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1850 -2.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7574 1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4719 2.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1850 -2.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7587 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6140 -0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3284 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1850 -0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 -3.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5308 0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7587 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5307 -0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0442 0.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 -2.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1837 -0.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3298 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3272 0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3272 -0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 -0.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 -2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 -0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3297 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 -0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9008 1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1863 3.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8995 -0.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6140 0.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7574 0.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0429 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1863 1.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 2.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4731 2.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8995 -3.2759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 -4.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 0.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4731 0.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2452 -0.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0442 -0.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 -3.2758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 -1.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6153 0.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 0.8492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3271 2.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9008 0.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 2.0867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 -1.6259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 0.4367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0442 1.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 -0.8008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6127 -0.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7561 0.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 -1.6258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6153 1.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9 1 1 0 0 0 0
10 9 1 0 0 0 0
12 11 1 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
19 17 1 0 0 0 0
20 18 1 0 0 0 0
21 10 1 0 0 0 0
26 11 2 0 0 0 0
27 22 1 0 0 0 0
27 26 1 0 0 0 0
28 25 1 0 0 0 0
29 23 1 0 0 0 0
30 24 1 0 0 0 0
31 13 1 0 0 0 0
32 12 1 0 0 0 0
33 14 1 0 0 0 0
34 28 1 0 0 0 0
35 29 1 0 0 0 0
36 30 1 0 0 0 0
37 35 1 0 0 0 0
38 36 1 0 0 0 0
39 34 1 0 0 0 0
40 37 1 0 0 0 0
41 38 1 0 0 0 0
43 42 1 0 0 0 0
44 42 1 0 0 0 0
45 43 1 0 0 0 0
46 44 1 0 0 0 0
47 39 1 0 0 0 0
48 40 1 0 0 0 0
49 41 1 0 0 0 0
50 45 1 0 0 0 0
52 2 1 0 0 0 0
52 3 1 0 0 0 0
52 17 1 0 0 0 0
52 22 1 0 0 0 0
53 4 1 0 0 0 0
53 5 1 0 0 0 0
53 31 1 0 0 0 0
53 33 1 0 0 0 0
54 6 1 0 0 0 0
54 15 1 0 0 0 0
54 31 1 0 0 0 0
54 32 1 0 0 0 0
55 7 1 0 0 0 0
55 18 1 0 0 0 0
55 26 1 0 0 0 0
56 8 1 0 0 0 0
56 16 1 0 0 0 0
56 32 1 0 0 0 0
56 55 1 0 0 0 0
57 19 1 0 0 0 0
57 20 1 0 0 0 0
57 27 1 0 0 0 0
57 51 1 0 0 0 0
58 23 1 0 0 0 0
59 24 1 0 0 0 0
60 28 1 0 0 0 0
61 34 1 0 0 0 0
62 35 1 0 0 0 0
63 36 1 0 0 0 0
64 37 1 0 0 0 0
65 38 1 0 0 0 0
66 39 1 0 0 0 0
67 40 1 0 0 0 0
68 41 1 0 0 0 0
69 42 1 0 0 0 0
70 46 2 0 0 0 0
71 51 2 0 0 0 0
72 21 1 0 0 0 0
72 46 1 0 0 0 0
73 25 1 0 0 0 0
73 47 1 0 0 0 0
74 29 1 0 0 0 0
74 48 1 0 0 0 0
75 30 1 0 0 0 0
75 49 1 0 0 0 0
76 33 1 0 0 0 0
76 50 1 0 0 0 0
77 43 1 0 0 0 0
77 48 1 0 0 0 0
78 44 1 0 0 0 0
78 50 1 0 0 0 0
79 45 1 0 0 0 0
79 47 1 0 0 0 0
80 49 1 0 0 0 0
80 51 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039418
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C57H92O23/c1-9-10-21-72-46(70)44-42(69)43(77-48-40(67)37(64)35(62)29(23-58)74-48)45(79-47-39(66)34(61)28(60)25-73-47)50(78-44)76-33-14-15-54(6)31(53(33,4)5)13-16-56(8)32(54)12-11-26-27-22-52(2,3)17-19-57(27,20-18-55(26,56)7)51(71)80-49-41(68)38(65)36(63)30(24-59)75-49/h11,27-45,47-50,58-69H,9-10,12-25H2,1-8H3
> <INCHI_KEY>
ITUZCAGKIFGPEA-UHFFFAOYSA-N
> <FORMULA>
C57H92O23
> <MOLECULAR_WEIGHT>
1145.3266
> <EXACT_MASS>
1144.60293925
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
122.88824678515866
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
butyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate
> <ALOGPS_LOGP>
2.26
> <JCHEM_LOGP>
1.4346609536666663
> <ALOGPS_LOGS>
-3.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.171564933077514
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.739245119779174
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483977515465424
> <JCHEM_POLAR_SURFACE_AREA>
359.97000000000014
> <JCHEM_REFRACTIVITY>
275.84319999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
butyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039418 (Congmunoside XIV)HMDB0039418
RDKit 3D
Congmunoside XIV
172180 0 0 0 0 0 0 0 0999 V2000
-7.3704 1.4990 -7.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4467 1.8501 -6.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8669 1.7443 -5.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3832 0.3552 -5.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8620 0.3132 -3.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5650 0.5921 -2.5625 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7772 0.9182 -2.6403 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9630 0.5298 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6419 0.1458 -1.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9994 0.6120 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 -0.0985 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 0.6048 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 -0.1317 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -0.3335 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 0.8022 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2606 2.0434 -1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2902 0.8201 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5580 -0.1558 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9473 0.4580 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4425 0.9515 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 2.4406 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5611 0.3958 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1017 0.4232 -2.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 0.8031 -2.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3470 0.8100 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7626 1.2184 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8846 2.6807 -2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2333 2.9524 -2.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3373 2.4701 -4.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4082 4.4660 -2.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3064 2.3729 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7316 2.0082 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7157 0.8547 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5431 -0.3327 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4003 -0.9114 -2.0434 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5109 -0.8463 -0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2967 -1.9487 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0442 -3.0005 0.4165 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6208 -2.9183 1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0849 -1.8101 2.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7894 -1.8833 3.7462 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1166 -2.8332 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6320 -2.7313 2.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4823 -1.6241 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8629 -1.6843 0.5149 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7585 -1.5786 -0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4235 -2.3434 -1.4772 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1634 0.6852 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7233 1.0907 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8399 0.4043 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9760 -1.0662 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7574 0.6689 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2129 1.8984 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0210 -0.4989 1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9269 0.4686 1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2864 0.3683 2.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7435 1.2626 3.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7311 2.1233 3.6367 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3051 3.1721 4.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9340 2.6552 5.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7168 3.6987 6.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7785 1.4400 5.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1392 1.7282 5.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3718 0.5385 4.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5464 -0.4723 4.8724 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8538 -0.7473 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1090 -1.8749 0.7599 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4582 -2.8923 1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5183 -3.2542 2.5564 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6765 -4.2342 2.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5601 -3.8024 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 -3.2116 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3571 -5.4863 1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9658 -6.1804 2.6817 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3975 -5.1685 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8283 -4.9400 -0.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2330 -3.9856 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2903 -4.4235 1.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7026 -0.4806 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9419 0.0424 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3942 1.7907 -7.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3781 0.3977 -7.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4687 2.0523 -8.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7658 2.8919 -6.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3484 1.2118 -6.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5936 2.1339 -4.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9664 2.4092 -5.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1775 -0.4086 -5.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5750 0.1461 -5.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0909 1.5522 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7968 1.6565 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0567 1.6186 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 0.4175 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6126 -1.1402 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3531 -0.3372 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3450 -1.3191 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1294 1.8982 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 2.5361 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 2.8324 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0125 1.8260 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1582 -0.0889 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 -1.1739 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9556 1.2952 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5939 -0.3296 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4092 2.8463 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6913 3.0173 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7628 2.7584 1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5253 -0.7137 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4941 1.0253 -3.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0703 -0.6017 -2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 1.1044 -3.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0721 0.6649 -2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1172 2.8510 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6478 3.3423 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9686 3.2782 -4.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4435 2.3801 -4.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8371 1.5180 -4.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2745 4.7505 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5074 4.8396 -3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4086 4.9301 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0999 3.1291 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7480 1.4676 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5165 1.6701 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2250 2.8766 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9779 -2.2820 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3705 -3.8814 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0177 -1.9499 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2831 -0.8047 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4720 -1.1966 4.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4953 -3.7499 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9072 -3.6564 3.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3186 -0.6935 1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3704 -1.0724 1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7711 -0.5125 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8713 -1.8063 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2297 -0.3895 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7305 1.2337 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3770 0.7542 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6853 2.1785 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0842 -1.6715 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 -1.2752 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7528 -1.5301 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1556 1.6981 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2118 2.2257 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 2.7243 1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3114 -1.3396 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1017 -0.1919 2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 -0.9137 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6123 1.3789 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5742 1.8794 2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0319 3.7436 3.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4946 3.8658 4.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0854 2.4228 6.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6626 3.5715 5.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6858 0.8611 6.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3406 1.6924 4.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2764 0.0127 3.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 -0.3009 4.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5818 -0.7558 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2768 -2.3680 2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1198 -4.5776 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 -3.2686 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0535 -4.7732 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4719 -3.5154 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5858 -6.1479 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6756 -5.8315 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0949 -6.0425 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5409 -4.5273 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7331 -3.6324 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0708 -5.2409 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7937 -1.4116 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6469 -0.4316 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
6 8 1 0
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9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
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20 21 1 0
20 22 1 0
22 23 1 0
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24 25 2 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
28 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
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33 48 1 0
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17 52 1 0
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30118 1 0
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40127 1 0
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79171 1 0
80172 1 0
M END
PDB for HMDB0039418 (Congmunoside XIV)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 12.346 3.895 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 20.004 7.385 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.025 7.385 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.002 -2.675 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 10.022 -2.675 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.346 2.355 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 16.347 0.045 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 15.034 2.158 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 11.012 3.125 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.679 3.895 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 15.013 3.895 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 13.680 3.125 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.680 -1.495 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 9.679 0.815 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 11.012 1.585 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 15.013 -0.725 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 20.348 5.435 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 17.681 0.815 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 20.348 3.895 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 19.014 1.585 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 8.345 3.125 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 17.681 5.435 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.343 3.125 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 27.017 3.125 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.679 -3.805 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 16.347 3.125 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 17.681 3.895 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 9.679 -5.345 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.343 1.585 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 25.683 2.355 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 12.346 -0.725 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 13.680 1.585 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 9.679 -0.725 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 8.345 -6.115 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.991 0.815 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 25.683 0.815 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.991 -0.725 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 24.349 0.045 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 7.011 -5.345 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.343 -1.495 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 23.016 0.815 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 4.344 0.815 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.344 -0.725 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.678 1.585 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 5.678 -1.495 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.678 3.125 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 7.011 -3.805 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.677 -0.725 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 23.015 2.355 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 7.011 -0.725 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 20.348 2.355 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 19.014 6.205 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 11.012 -1.495 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 12.346 0.815 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 16.347 1.585 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 15.013 0.815 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 19.014 3.125 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 1.677 3.895 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 27.016 4.665 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 11.012 -6.115 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 8.345 -7.655 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -2.324 1.585 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 27.016 0.045 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -2.324 -1.495 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 24.349 -1.495 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 5.678 -6.115 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 0.343 -3.035 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 21.682 0.045 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 3.010 1.585 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 4.344 3.895 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 20.348 0.815 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 7.011 3.895 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 8.345 -3.035 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 1.677 0.815 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 24.349 3.125 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 8.345 -1.495 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 3.010 -1.495 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 7.011 0.815 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 5.678 -3.035 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 21.682 3.125 0.000 0.00 0.00 O+0 CONECT 1 9 CONECT 2 52 CONECT 3 52 CONECT 4 53 CONECT 5 53 CONECT 6 54 CONECT 7 55 CONECT 8 56 CONECT 9 1 10 CONECT 10 9 21 CONECT 11 12 26 CONECT 12 11 32 CONECT 13 16 31 CONECT 14 15 33 CONECT 15 14 54 CONECT 16 13 56 CONECT 17 19 52 CONECT 18 20 55 CONECT 19 17 57 CONECT 20 18 57 CONECT 21 10 72 CONECT 22 27 52 CONECT 23 29 58 CONECT 24 30 59 CONECT 25 28 73 CONECT 26 11 27 55 CONECT 27 22 26 57 CONECT 28 25 34 60 CONECT 29 23 35 74 CONECT 30 24 36 75 CONECT 31 13 53 54 CONECT 32 12 54 56 CONECT 33 14 53 76 CONECT 34 28 39 61 CONECT 35 29 37 62 CONECT 36 30 38 63 CONECT 37 35 40 64 CONECT 38 36 41 65 CONECT 39 34 47 66 CONECT 40 37 48 67 CONECT 41 38 49 68 CONECT 42 43 44 69 CONECT 43 42 45 77 CONECT 44 42 46 78 CONECT 45 43 50 79 CONECT 46 44 70 72 CONECT 47 39 73 79 CONECT 48 40 74 77 CONECT 49 41 75 80 CONECT 50 45 76 78 CONECT 51 57 71 80 CONECT 52 2 3 17 22 CONECT 53 4 5 31 33 CONECT 54 6 15 31 32 CONECT 55 7 18 26 56 CONECT 56 8 16 32 55 CONECT 57 19 20 27 51 CONECT 58 23 CONECT 59 24 CONECT 60 28 CONECT 61 34 CONECT 62 35 CONECT 63 36 CONECT 64 37 CONECT 65 38 CONECT 66 39 CONECT 67 40 CONECT 68 41 CONECT 69 42 CONECT 70 46 CONECT 71 51 CONECT 72 21 46 CONECT 73 25 47 CONECT 74 29 48 CONECT 75 30 49 CONECT 76 33 50 CONECT 77 43 48 CONECT 78 44 50 CONECT 79 45 47 CONECT 80 49 51 MASTER 0 0 0 0 0 0 0 0 80 0 176 0 END 3D PDB for HMDB0039418 (Congmunoside XIV)COMPND HMDB0039418 HETATM 1 C1 UNL 1 -7.370 1.499 -7.699 1.00 0.00 C HETATM 2 C2 UNL 1 -8.447 1.850 -6.704 1.00 0.00 C HETATM 3 C3 UNL 1 -7.867 1.744 -5.301 1.00 0.00 C HETATM 4 C4 UNL 1 -7.383 0.355 -5.006 1.00 0.00 C HETATM 5 O1 UNL 1 -6.862 0.313 -3.695 1.00 0.00 O HETATM 6 C5 UNL 1 -7.565 0.592 -2.563 1.00 0.00 C HETATM 7 O2 UNL 1 -8.777 0.918 -2.640 1.00 0.00 O HETATM 8 C6 UNL 1 -6.963 0.530 -1.212 1.00 0.00 C HETATM 9 O3 UNL 1 -5.642 0.146 -1.284 1.00 0.00 O HETATM 10 C7 UNL 1 -4.999 0.612 -0.070 1.00 0.00 C HETATM 11 O4 UNL 1 -3.844 -0.098 0.078 1.00 0.00 O HETATM 12 C8 UNL 1 -2.674 0.605 -0.276 1.00 0.00 C HETATM 13 C9 UNL 1 -2.142 -0.132 -1.488 1.00 0.00 C HETATM 14 C10 UNL 1 -0.677 -0.334 -1.510 1.00 0.00 C HETATM 15 C11 UNL 1 0.103 0.802 -0.865 1.00 0.00 C HETATM 16 C12 UNL 1 -0.261 2.043 -1.608 1.00 0.00 C HETATM 17 C13 UNL 1 -0.290 0.820 0.574 1.00 0.00 C HETATM 18 C14 UNL 1 0.558 -0.156 1.366 1.00 0.00 C HETATM 19 C15 UNL 1 1.947 0.458 1.447 1.00 0.00 C HETATM 20 C16 UNL 1 2.443 0.952 0.101 1.00 0.00 C HETATM 21 C17 UNL 1 2.551 2.441 0.129 1.00 0.00 C HETATM 22 C18 UNL 1 1.561 0.396 -0.963 1.00 0.00 C HETATM 23 C19 UNL 1 2.102 0.423 -2.348 1.00 0.00 C HETATM 24 C20 UNL 1 3.525 0.803 -2.402 1.00 0.00 C HETATM 25 C21 UNL 1 4.347 0.810 -1.394 1.00 0.00 C HETATM 26 C22 UNL 1 5.763 1.218 -1.606 1.00 0.00 C HETATM 27 C23 UNL 1 5.885 2.681 -2.019 1.00 0.00 C HETATM 28 C24 UNL 1 7.233 2.952 -2.640 1.00 0.00 C HETATM 29 C25 UNL 1 7.337 2.470 -4.067 1.00 0.00 C HETATM 30 C26 UNL 1 7.408 4.466 -2.688 1.00 0.00 C HETATM 31 C27 UNL 1 8.306 2.373 -1.768 1.00 0.00 C HETATM 32 C28 UNL 1 7.732 2.008 -0.440 1.00 0.00 C HETATM 33 C29 UNL 1 6.716 0.855 -0.543 1.00 0.00 C HETATM 34 C30 UNL 1 7.543 -0.333 -0.937 1.00 0.00 C HETATM 35 O5 UNL 1 7.400 -0.911 -2.043 1.00 0.00 O HETATM 36 O6 UNL 1 8.511 -0.846 -0.086 1.00 0.00 O HETATM 37 C31 UNL 1 9.297 -1.949 -0.425 1.00 0.00 C HETATM 38 O7 UNL 1 9.044 -3.001 0.417 1.00 0.00 O HETATM 39 C32 UNL 1 9.621 -2.918 1.658 1.00 0.00 C HETATM 40 C33 UNL 1 9.085 -1.810 2.522 1.00 0.00 C HETATM 41 O8 UNL 1 9.789 -1.883 3.746 1.00 0.00 O HETATM 42 C34 UNL 1 11.117 -2.833 1.559 1.00 0.00 C HETATM 43 O9 UNL 1 11.632 -2.731 2.845 1.00 0.00 O HETATM 44 C35 UNL 1 11.482 -1.624 0.758 1.00 0.00 C HETATM 45 O10 UNL 1 12.863 -1.684 0.515 1.00 0.00 O HETATM 46 C36 UNL 1 10.758 -1.579 -0.551 1.00 0.00 C HETATM 47 O11 UNL 1 11.424 -2.343 -1.477 1.00 0.00 O HETATM 48 C37 UNL 1 6.163 0.685 0.835 1.00 0.00 C HETATM 49 C38 UNL 1 4.723 1.091 0.970 1.00 0.00 C HETATM 50 C39 UNL 1 3.840 0.404 -0.055 1.00 0.00 C HETATM 51 C40 UNL 1 3.976 -1.066 0.174 1.00 0.00 C HETATM 52 C41 UNL 1 -1.757 0.669 0.874 1.00 0.00 C HETATM 53 C42 UNL 1 -2.213 1.898 1.697 1.00 0.00 C HETATM 54 C43 UNL 1 -2.021 -0.499 1.803 1.00 0.00 C HETATM 55 C44 UNL 1 -5.927 0.469 1.062 1.00 0.00 C HETATM 56 O12 UNL 1 -5.286 0.368 2.280 1.00 0.00 O HETATM 57 C45 UNL 1 -5.744 1.263 3.218 1.00 0.00 C HETATM 58 O13 UNL 1 -4.731 2.123 3.637 1.00 0.00 O HETATM 59 C46 UNL 1 -5.305 3.172 4.371 1.00 0.00 C HETATM 60 C47 UNL 1 -5.934 2.655 5.620 1.00 0.00 C HETATM 61 O14 UNL 1 -6.717 3.699 6.178 1.00 0.00 O HETATM 62 C48 UNL 1 -6.779 1.440 5.480 1.00 0.00 C HETATM 63 O15 UNL 1 -8.139 1.728 5.299 1.00 0.00 O HETATM 64 C49 UNL 1 -6.372 0.539 4.369 1.00 0.00 C HETATM 65 O16 UNL 1 -5.546 -0.472 4.872 1.00 0.00 O HETATM 66 C50 UNL 1 -6.854 -0.747 0.902 1.00 0.00 C HETATM 67 O17 UNL 1 -6.109 -1.875 0.760 1.00 0.00 O HETATM 68 C51 UNL 1 -6.458 -2.892 1.658 1.00 0.00 C HETATM 69 O18 UNL 1 -5.518 -3.254 2.556 1.00 0.00 O HETATM 70 C52 UNL 1 -4.677 -4.234 2.139 1.00 0.00 C HETATM 71 C53 UNL 1 -3.560 -3.802 1.216 1.00 0.00 C HETATM 72 O19 UNL 1 -3.976 -3.212 0.053 1.00 0.00 O HETATM 73 C54 UNL 1 -5.357 -5.486 1.647 1.00 0.00 C HETATM 74 O20 UNL 1 -5.966 -6.180 2.682 1.00 0.00 O HETATM 75 C55 UNL 1 -6.398 -5.169 0.598 1.00 0.00 C HETATM 76 O21 UNL 1 -5.828 -4.940 -0.650 1.00 0.00 O HETATM 77 C56 UNL 1 -7.233 -3.986 0.979 1.00 0.00 C HETATM 78 O22 UNL 1 -8.290 -4.424 1.802 1.00 0.00 O HETATM 79 C57 UNL 1 -7.703 -0.481 -0.361 1.00 0.00 C HETATM 80 O23 UNL 1 -8.942 0.042 -0.035 1.00 0.00 O HETATM 81 H1 UNL 1 -6.394 1.791 -7.254 1.00 0.00 H HETATM 82 H2 UNL 1 -7.378 0.398 -7.835 1.00 0.00 H HETATM 83 H3 UNL 1 -7.469 2.052 -8.649 1.00 0.00 H HETATM 84 H4 UNL 1 -8.766 2.892 -6.899 1.00 0.00 H HETATM 85 H5 UNL 1 -9.348 1.212 -6.814 1.00 0.00 H HETATM 86 H6 UNL 1 -8.594 2.134 -4.584 1.00 0.00 H HETATM 87 H7 UNL 1 -6.966 2.409 -5.245 1.00 0.00 H HETATM 88 H8 UNL 1 -8.178 -0.409 -5.161 1.00 0.00 H HETATM 89 H9 UNL 1 -6.575 0.146 -5.761 1.00 0.00 H HETATM 90 H10 UNL 1 -7.091 1.552 -0.781 1.00 0.00 H HETATM 91 H11 UNL 1 -4.797 1.656 -0.323 1.00 0.00 H HETATM 92 H12 UNL 1 -3.057 1.619 -0.567 1.00 0.00 H HETATM 93 H13 UNL 1 -2.524 0.418 -2.392 1.00 0.00 H HETATM 94 H14 UNL 1 -2.613 -1.140 -1.575 1.00 0.00 H HETATM 95 H15 UNL 1 -0.353 -0.337 -2.590 1.00 0.00 H HETATM 96 H16 UNL 1 -0.345 -1.319 -1.114 1.00 0.00 H HETATM 97 H17 UNL 1 -1.129 1.898 -2.319 1.00 0.00 H HETATM 98 H18 UNL 1 0.514 2.536 -2.184 1.00 0.00 H HETATM 99 H19 UNL 1 -0.654 2.832 -0.898 1.00 0.00 H HETATM 100 H20 UNL 1 0.013 1.826 1.009 1.00 0.00 H HETATM 101 H21 UNL 1 0.158 -0.089 2.421 1.00 0.00 H HETATM 102 H22 UNL 1 0.566 -1.174 0.990 1.00 0.00 H HETATM 103 H23 UNL 1 1.956 1.295 2.171 1.00 0.00 H HETATM 104 H24 UNL 1 2.594 -0.330 1.880 1.00 0.00 H HETATM 105 H25 UNL 1 3.409 2.846 -0.468 1.00 0.00 H HETATM 106 H26 UNL 1 1.691 3.017 -0.182 1.00 0.00 H HETATM 107 H27 UNL 1 2.763 2.758 1.186 1.00 0.00 H HETATM 108 H28 UNL 1 1.525 -0.714 -0.701 1.00 0.00 H HETATM 109 H29 UNL 1 1.494 1.025 -3.061 1.00 0.00 H HETATM 110 H30 UNL 1 2.070 -0.602 -2.847 1.00 0.00 H HETATM 111 H31 UNL 1 3.906 1.104 -3.393 1.00 0.00 H HETATM 112 H32 UNL 1 6.072 0.665 -2.546 1.00 0.00 H HETATM 113 H33 UNL 1 5.117 2.851 -2.815 1.00 0.00 H HETATM 114 H34 UNL 1 5.648 3.342 -1.185 1.00 0.00 H HETATM 115 H35 UNL 1 6.969 3.278 -4.752 1.00 0.00 H HETATM 116 H36 UNL 1 8.443 2.380 -4.285 1.00 0.00 H HETATM 117 H37 UNL 1 6.837 1.518 -4.236 1.00 0.00 H HETATM 118 H38 UNL 1 8.275 4.750 -3.317 1.00 0.00 H HETATM 119 H39 UNL 1 6.507 4.840 -3.236 1.00 0.00 H HETATM 120 H40 UNL 1 7.409 4.930 -1.701 1.00 0.00 H HETATM 121 H41 UNL 1 9.100 3.129 -1.593 1.00 0.00 H HETATM 122 H42 UNL 1 8.748 1.468 -2.225 1.00 0.00 H HETATM 123 H43 UNL 1 8.517 1.670 0.269 1.00 0.00 H HETATM 124 H44 UNL 1 7.225 2.877 0.029 1.00 0.00 H HETATM 125 H45 UNL 1 8.978 -2.282 -1.455 1.00 0.00 H HETATM 126 H46 UNL 1 9.371 -3.881 2.189 1.00 0.00 H HETATM 127 H47 UNL 1 8.018 -1.950 2.738 1.00 0.00 H HETATM 128 H48 UNL 1 9.283 -0.805 2.125 1.00 0.00 H HETATM 129 H49 UNL 1 9.472 -1.197 4.383 1.00 0.00 H HETATM 130 H50 UNL 1 11.495 -3.750 1.051 1.00 0.00 H HETATM 131 H51 UNL 1 11.907 -3.656 3.103 1.00 0.00 H HETATM 132 H52 UNL 1 11.319 -0.694 1.339 1.00 0.00 H HETATM 133 H53 UNL 1 13.370 -1.072 1.073 1.00 0.00 H HETATM 134 H54 UNL 1 10.771 -0.512 -0.910 1.00 0.00 H HETATM 135 H55 UNL 1 11.871 -1.806 -2.157 1.00 0.00 H HETATM 136 H56 UNL 1 6.230 -0.389 1.102 1.00 0.00 H HETATM 137 H57 UNL 1 6.730 1.234 1.614 1.00 0.00 H HETATM 138 H58 UNL 1 4.377 0.754 1.969 1.00 0.00 H HETATM 139 H59 UNL 1 4.685 2.178 0.952 1.00 0.00 H HETATM 140 H60 UNL 1 3.084 -1.671 0.096 1.00 0.00 H HETATM 141 H61 UNL 1 4.382 -1.275 1.210 1.00 0.00 H HETATM 142 H62 UNL 1 4.753 -1.530 -0.494 1.00 0.00 H HETATM 143 H63 UNL 1 -2.156 1.698 2.781 1.00 0.00 H HETATM 144 H64 UNL 1 -3.212 2.226 1.368 1.00 0.00 H HETATM 145 H65 UNL 1 -1.518 2.724 1.402 1.00 0.00 H HETATM 146 H66 UNL 1 -1.311 -1.340 1.672 1.00 0.00 H HETATM 147 H67 UNL 1 -2.102 -0.192 2.875 1.00 0.00 H HETATM 148 H68 UNL 1 -3.014 -0.914 1.553 1.00 0.00 H HETATM 149 H69 UNL 1 -6.612 1.379 1.186 1.00 0.00 H HETATM 150 H70 UNL 1 -6.574 1.879 2.760 1.00 0.00 H HETATM 151 H71 UNL 1 -6.032 3.744 3.741 1.00 0.00 H HETATM 152 H72 UNL 1 -4.495 3.866 4.647 1.00 0.00 H HETATM 153 H73 UNL 1 -5.085 2.423 6.323 1.00 0.00 H HETATM 154 H74 UNL 1 -7.663 3.572 5.877 1.00 0.00 H HETATM 155 H75 UNL 1 -6.686 0.861 6.431 1.00 0.00 H HETATM 156 H76 UNL 1 -8.341 1.692 4.345 1.00 0.00 H HETATM 157 H77 UNL 1 -7.276 0.013 3.941 1.00 0.00 H HETATM 158 H78 UNL 1 -4.588 -0.301 4.713 1.00 0.00 H HETATM 159 H79 UNL 1 -7.582 -0.756 1.712 1.00 0.00 H HETATM 160 H80 UNL 1 -7.277 -2.368 2.292 1.00 0.00 H HETATM 161 H81 UNL 1 -4.120 -4.578 3.083 1.00 0.00 H HETATM 162 H82 UNL 1 -2.765 -3.269 1.767 1.00 0.00 H HETATM 163 H83 UNL 1 -3.053 -4.773 0.896 1.00 0.00 H HETATM 164 H84 UNL 1 -3.472 -3.515 -0.734 1.00 0.00 H HETATM 165 H85 UNL 1 -4.586 -6.148 1.211 1.00 0.00 H HETATM 166 H86 UNL 1 -5.676 -5.831 3.572 1.00 0.00 H HETATM 167 H87 UNL 1 -7.095 -6.042 0.528 1.00 0.00 H HETATM 168 H88 UNL 1 -6.541 -4.527 -1.225 1.00 0.00 H HETATM 169 H89 UNL 1 -7.733 -3.632 0.051 1.00 0.00 H HETATM 170 H90 UNL 1 -8.071 -5.241 2.304 1.00 0.00 H HETATM 171 H91 UNL 1 -7.794 -1.412 -0.920 1.00 0.00 H HETATM 172 H92 UNL 1 -9.647 -0.432 -0.573 1.00 0.00 H CONECT 1 2 81 82 83 CONECT 2 3 84 85 CONECT 3 4 86 87 CONECT 4 5 88 89 CONECT 5 6 CONECT 6 7 7 8 CONECT 8 9 79 90 CONECT 9 10 CONECT 10 11 55 91 CONECT 11 12 CONECT 12 13 52 92 CONECT 13 14 93 94 CONECT 14 15 95 96 CONECT 15 16 17 22 CONECT 16 97 98 99 CONECT 17 18 52 100 CONECT 18 19 101 102 CONECT 19 20 103 104 CONECT 20 21 22 50 CONECT 21 105 106 107 CONECT 22 23 108 CONECT 23 24 109 110 CONECT 24 25 25 111 CONECT 25 26 50 CONECT 26 27 33 112 CONECT 27 28 113 114 CONECT 28 29 30 31 CONECT 29 115 116 117 CONECT 30 118 119 120 CONECT 31 32 121 122 CONECT 32 33 123 124 CONECT 33 34 48 CONECT 34 35 35 36 CONECT 36 37 CONECT 37 38 46 125 CONECT 38 39 CONECT 39 40 42 126 CONECT 40 41 127 128 CONECT 41 129 CONECT 42 43 44 130 CONECT 43 131 CONECT 44 45 46 132 CONECT 45 133 CONECT 46 47 134 CONECT 47 135 CONECT 48 49 136 137 CONECT 49 50 138 139 CONECT 50 51 CONECT 51 140 141 142 CONECT 52 53 54 CONECT 53 143 144 145 CONECT 54 146 147 148 CONECT 55 56 66 149 CONECT 56 57 CONECT 57 58 64 150 CONECT 58 59 CONECT 59 60 151 152 CONECT 60 61 62 153 CONECT 61 154 CONECT 62 63 64 155 CONECT 63 156 CONECT 64 65 157 CONECT 65 158 CONECT 66 67 79 159 CONECT 67 68 CONECT 68 69 77 160 CONECT 69 70 CONECT 70 71 73 161 CONECT 71 72 162 163 CONECT 72 164 CONECT 73 74 75 165 CONECT 74 166 CONECT 75 76 77 167 CONECT 76 168 CONECT 77 78 169 CONECT 78 170 CONECT 79 80 171 CONECT 80 172 END SMILES for HMDB0039418 (Congmunoside XIV)CCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O INCHI for HMDB0039418 (Congmunoside XIV)InChI=1S/C57H92O23/c1-9-10-21-72-46(70)44-42(69)43(77-48-40(67)37(64)35(62)29(23-58)74-48)45(79-47-39(66)34(61)28(60)25-73-47)50(78-44)76-33-14-15-54(6)31(53(33,4)5)13-16-56(8)32(54)12-11-26-27-22-52(2,3)17-19-57(27,20-18-55(26,56)7)51(71)80-49-41(68)38(65)36(63)30(24-59)75-49/h11,27-45,47-50,58-69H,9-10,12-25H2,1-8H3 3D Structure for HMDB0039418 (Congmunoside XIV) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H92O23 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1145.3266 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1144.60293925 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | butyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | butyl 6-{[4,4,6a,6b,11,11,14b-heptamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 329969-14-4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)C)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H92O23/c1-9-10-21-72-46(70)44-42(69)43(77-48-40(67)37(64)35(62)29(23-58)74-48)45(79-47-39(66)34(61)28(60)25-73-47)50(78-44)76-33-14-15-54(6)31(53(33,4)5)13-16-56(8)32(54)12-11-26-27-22-52(2,3)17-19-57(27,20-18-55(26,56)7)51(71)80-49-41(68)38(65)36(63)30(24-59)75-49/h11,27-45,47-50,58-69H,9-10,12-25H2,1-8H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ITUZCAGKIFGPEA-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB018998 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00054784 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 73157309 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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