Showing metabocard for Maltododecaose (HMDB0059956)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2013-03-20 21:36:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:44:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0059956 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Maltododecaose | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Maltododecaose belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. Maltododecaose is an extremely weak basic (essentially neutral) compound (based on its pKa). Maltododecaose (G12) is a polysaccharide formed from 12 units of glucose joined with an alpha(1-4) bond, fromed from a condensation reaction. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0059956 (Maltododecaose)
Mrv0541 05071300432D
133144 0 0 1 0 999 V2000
8.0103 -13.0459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0103 -13.8709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2957 -12.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2957 -14.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5813 -13.0459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5813 -13.8709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8668 -12.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8668 -11.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8668 -14.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2957 -15.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7247 -14.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7247 -12.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8682 -11.3959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8682 -12.2209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1536 -10.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1536 -12.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4392 -11.3959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4392 -12.2209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7247 -10.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.7261 -9.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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12.2972 -9.7459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.5826 -9.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0059956 (Maltododecaose)HMDB0059956
RDKit 3D
Maltododecaose
255266 0 0 0 0 0 0 0 0999 V2000
-1.4250 1.5275 2.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3078 1.4467 3.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5025 2.1968 4.6966 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5457 1.7655 5.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 0.4891 5.9315 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4982 -0.0247 6.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1296 -1.0962 6.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6098 -0.8543 6.0448 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1095 -0.0736 4.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4536 1.1352 4.6663 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 -2.0408 6.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7069 -3.0165 5.3531 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5379 -3.9901 4.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7029 -3.9094 3.4859 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0995 -3.8305 2.9841 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7401 -2.4924 3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0325 -2.5289 2.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0940 -4.1384 1.6054 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9597 -3.5479 1.0049 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0059956 (Maltododecaose)
Mrv0541 05071300432D
133144 0 0 1 0 999 V2000
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19.4420 -6.4459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.4420 -7.2709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.7274 -6.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7274 -7.6834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.0130 -6.4459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.0130 -7.2709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2985 -6.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2985 -5.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7274 -8.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1564 -7.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1564 -6.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2999 -4.7959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.2999 -5.6209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.5853 -4.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5853 -6.0334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.8709 -4.7959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.8709 -5.6209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.1564 -4.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1564 -3.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5853 -6.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0143 -6.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0143 -4.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1578 -3.1459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.1578 -3.9709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.4432 -2.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4432 -4.3834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.7288 -3.1459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.7288 -3.9709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0143 -2.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0143 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4432 -5.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8722 -4.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.8722 -2.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0157 -1.4959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.0157 -2.3209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
27.3011 -1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3011 -2.7334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
26.5867 -1.4959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
26.5867 -2.3209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.8722 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8722 -0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3011 -3.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.7301 -2.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.7301 -1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.8736 0.1541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
30.8736 -0.6709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
30.1591 0.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1591 -1.0834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
29.4447 0.1541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
29.4447 -0.6709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
28.7301 0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7301 1.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1591 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.5881 -1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.5881 0.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.7316 1.8041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
33.7316 0.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
33.0170 2.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.0170 0.5666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
32.3026 1.8041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
32.3026 0.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
31.5881 2.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5881 3.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.0170 -0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.4460 0.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34.4460 2.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.5895 3.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
36.5895 2.6291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
35.8749 3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.8749 2.2166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
35.1605 3.4541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
35.1605 2.6291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
34.4460 3.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.4460 4.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.8749 1.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.3039 2.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.3039 3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.4474 5.1041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
39.4474 4.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
38.7328 5.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.7328 3.8666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
38.0184 5.1041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
38.0184 4.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
37.3039 5.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.3039 6.3416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38.7328 3.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.1618 3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40.1618 5.5166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 1 0 0 0 0
5 7 1 1 0 0 0
8 7 1 0 0 0 0
6 9 1 6 0 0 0
4 10 1 1 0 0 0
2 11 1 6 0 0 0
1 12 1 6 0 0 0
14 13 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
18 17 1 0 0 0 0
17 19 1 1 0 0 0
20 19 1 0 0 0 0
18 12 1 6 0 0 0
16 21 1 1 0 0 0
14 22 1 6 0 0 0
13 23 1 6 0 0 0
25 24 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
29 28 1 0 0 0 0
28 30 1 1 0 0 0
31 30 1 0 0 0 0
29 23 1 6 0 0 0
27 32 1 1 0 0 0
25 33 1 6 0 0 0
24 34 1 6 0 0 0
36 35 1 0 0 0 0
37 35 1 0 0 0 0
38 36 1 0 0 0 0
39 37 1 0 0 0 0
40 38 1 0 0 0 0
40 39 1 0 0 0 0
39 41 1 1 0 0 0
42 41 1 0 0 0 0
40 34 1 6 0 0 0
38 43 1 1 0 0 0
36 44 1 6 0 0 0
35 45 1 6 0 0 0
47 46 1 0 0 0 0
48 46 1 0 0 0 0
49 47 1 0 0 0 0
50 48 1 0 0 0 0
51 49 1 0 0 0 0
51 50 1 0 0 0 0
50 52 1 1 0 0 0
53 52 1 0 0 0 0
51 45 1 6 0 0 0
49 54 1 1 0 0 0
47 55 1 6 0 0 0
46 56 1 6 0 0 0
58 57 1 0 0 0 0
59 57 1 0 0 0 0
60 58 1 0 0 0 0
61 59 1 0 0 0 0
62 60 1 0 0 0 0
62 61 1 0 0 0 0
61 63 1 1 0 0 0
64 63 1 0 0 0 0
62 56 1 6 0 0 0
60 65 1 1 0 0 0
58 66 1 6 0 0 0
57 67 1 6 0 0 0
73 67 1 6 0 0 0
69 68 1 0 0 0 0
70 68 1 0 0 0 0
71 69 1 0 0 0 0
72 70 1 0 0 0 0
73 71 1 0 0 0 0
73 72 1 0 0 0 0
72 74 1 1 0 0 0
75 74 1 0 0 0 0
71 76 1 1 0 0 0
69 77 1 6 0 0 0
68 78 1 6 0 0 0
80 79 1 0 0 0 0
81 79 1 0 0 0 0
82 80 1 0 0 0 0
83 81 1 0 0 0 0
84 82 1 0 0 0 0
84 83 1 0 0 0 0
83 85 1 1 0 0 0
86 85 1 0 0 0 0
84 78 1 6 0 0 0
82 87 1 1 0 0 0
80 88 1 6 0 0 0
79 89 1 6 0 0 0
91 90 1 0 0 0 0
92 90 1 0 0 0 0
93 91 1 0 0 0 0
94 92 1 0 0 0 0
95 93 1 0 0 0 0
95 94 1 0 0 0 0
94 96 1 1 0 0 0
97 96 1 0 0 0 0
95 89 1 6 0 0 0
93 98 1 1 0 0 0
91 99 1 6 0 0 0
90100 1 6 0 0 0
102101 1 0 0 0 0
103101 1 0 0 0 0
104102 1 0 0 0 0
105103 1 0 0 0 0
106104 1 0 0 0 0
106105 1 0 0 0 0
105107 1 1 0 0 0
108107 1 0 0 0 0
106100 1 6 0 0 0
104109 1 1 0 0 0
102110 1 6 0 0 0
101111 1 6 0 0 0
113112 1 0 0 0 0
114112 1 0 0 0 0
115113 1 0 0 0 0
116114 1 0 0 0 0
117115 1 0 0 0 0
117116 1 0 0 0 0
116118 1 1 0 0 0
119118 1 0 0 0 0
117111 1 6 0 0 0
115120 1 1 0 0 0
113121 1 6 0 0 0
112122 1 6 0 0 0
128122 1 6 0 0 0
124123 1 0 0 0 0
125123 1 0 0 0 0
126124 1 0 0 0 0
127125 1 0 0 0 0
128126 1 0 0 0 0
128127 1 0 0 0 0
127129 1 1 0 0 0
130129 1 0 0 0 0
126131 1 1 0 0 0
124132 1 6 0 0 0
123133 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0059956
> <DATABASE_NAME>
hmdb
> <SMILES>
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C72H122O61/c73-1-13-25(85)26(86)39(99)62(112-13)124-51-15(3-75)114-64(41(101)28(51)88)126-53-17(5-77)116-66(43(103)30(53)90)128-55-19(7-79)118-68(45(105)32(55)92)130-57-21(9-81)120-70(47(107)34(57)94)132-59-23(11-83)122-72(49(109)36(59)96)133-60-24(12-84)121-71(48(108)37(60)97)131-58-22(10-82)119-69(46(106)35(58)95)129-56-20(8-80)117-67(44(104)33(56)93)127-54-18(6-78)115-65(42(102)31(54)91)125-52-16(4-76)113-63(40(100)29(52)89)123-50-14(2-74)111-61(110)38(98)27(50)87/h13-110H,1-12H2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1
> <INCHI_KEY>
GVLLXJWXCIPCSR-MDGCXCLMSA-N
> <FORMULA>
C72H122O61
> <MOLECULAR_WEIGHT>
1963.7025
> <EXACT_MASS>
1962.644445846
> <JCHEM_ACCEPTOR_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
183.63182120640374
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
38
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.94
> <JCHEM_LOGP>
-22.411731320333338
> <ALOGPS_LOGS>
-0.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.640739963510102
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.131159730645475
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9479880658820568
> <JCHEM_POLAR_SURFACE_AREA>
981.0300000000008
> <JCHEM_REFRACTIVITY>
392.4696999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.59e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0059956 (Maltododecaose)HMDB0059956
RDKit 3D
Maltododecaose
255266 0 0 0 0 0 0 0 0999 V2000
-1.4250 1.5275 2.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3078 1.4467 3.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5025 2.1968 4.6966 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5457 1.7655 5.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4159 0.4891 5.9315 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4982 -0.0247 6.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1296 -1.0962 6.0666 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6098 -0.8543 6.0448 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1095 -0.0736 4.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4536 1.1352 4.6663 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3434 -2.0408 6.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7069 -3.0165 5.3531 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5379 -3.9901 4.8441 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7029 -3.9094 3.4859 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0995 -3.8305 2.9841 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7401 -2.4924 3.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0325 -2.5289 2.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0940 -4.1384 1.6054 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9597 -3.5479 1.0049 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2065 -3.3847 -0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4643 -2.0708 -0.6134 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4607 -1.7346 -1.6378 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8809 -1.6108 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7283 -1.4604 -2.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0653 -0.6004 -2.3702 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7525 0.4650 -1.5213 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4686 1.5955 -2.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3974 2.6271 -2.0736 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9115 3.2201 -3.3050 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4264 3.3665 -3.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0101 2.2037 -2.7247 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3151 4.3668 -3.7946 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2470 4.8018 -3.0786 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2064 3.9318 -3.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 4.4963 -3.3206 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3368 4.1541 -4.6958 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0667 4.8989 -5.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9028 6.2745 -5.6978 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9546 4.4097 -4.7383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 3.5569 -3.9349 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5152 2.2478 -4.1858 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 1.2944 -3.9260 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1650 0.8766 -5.1790 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5665 2.0362 -6.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5084 2.6559 -6.6294 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3632 0.2633 -4.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1763 -0.5743 -3.6690 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9997 -1.6439 -3.6502 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1574 -2.3088 -2.4281 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4740 -1.9132 -1.7267 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1344 -1.0883 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2995 -0.6220 0.1247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2520 -2.9802 -1.4251 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7083 -4.0414 -0.7676 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6574 -5.0185 -0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7835 -5.7844 0.4075 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9688 -5.2766 1.2858 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5403 -5.1677 2.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5797 -4.6493 3.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0687 -6.1077 1.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3776 -6.0672 -0.3360 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1619 -4.7818 -0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2095 -4.0008 -1.1455 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5959 -2.9989 -0.0513 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0066 -2.5294 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3123 -1.6535 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7251 -1.9309 -0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0200 -1.1157 -1.2033 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0288 -0.1148 -1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5142 1.1260 -0.8728 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8134 1.7654 0.2799 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0059956 (Maltododecaose)HEADER PROTEIN 07-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-MAY-13 0 HETATM 1 C UNK 0 14.953 -24.352 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 14.953 -25.892 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 13.619 -23.582 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 13.619 -26.662 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.285 -24.352 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.285 -25.892 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.951 -23.582 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 10.951 -22.042 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 10.951 -26.662 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 13.619 -28.202 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 16.286 -26.663 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 16.286 -23.582 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 20.287 -21.272 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 20.287 -22.812 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 18.953 -20.502 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 18.953 -23.582 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 17.620 -21.272 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 17.620 -22.812 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 16.286 -20.502 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 16.286 -18.962 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 18.953 -25.122 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 21.621 -23.582 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 21.621 -20.502 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 25.622 -18.192 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 25.622 -19.732 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 24.288 -17.422 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 24.288 -20.502 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 22.955 -18.192 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 22.955 -19.732 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 21.621 -17.422 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 21.621 -15.882 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 24.288 -22.042 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 26.956 -20.502 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 26.956 -17.422 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 30.957 -15.112 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 30.957 -16.652 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 29.623 -14.342 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 29.623 -17.422 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 28.290 -15.112 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.290 -16.652 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 26.956 -14.342 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 26.956 -12.802 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 29.623 -18.962 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 32.291 -17.422 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 32.291 -14.342 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 36.292 -12.032 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 36.292 -13.572 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 34.958 -11.262 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 34.958 -14.342 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 33.624 -12.032 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 33.624 -13.572 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 32.291 -11.262 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 32.291 -9.722 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 34.958 -15.882 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 37.625 -14.342 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 37.625 -11.262 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 41.626 -8.952 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 41.626 -10.492 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 40.293 -8.182 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 40.293 -11.262 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 38.959 -8.952 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 38.959 -10.492 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 37.625 -8.182 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 37.625 -6.642 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 40.293 -12.802 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 42.960 -11.262 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 42.960 -8.182 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 46.961 -5.872 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 46.961 -7.412 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 45.627 -5.102 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 45.627 -8.182 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 44.294 -5.872 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 44.294 -7.412 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 42.960 -5.102 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 42.960 -3.562 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 45.627 -9.722 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 48.295 -8.183 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 48.295 -5.102 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 52.296 -2.792 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 52.296 -4.332 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 50.962 -2.022 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 50.962 -5.102 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 49.629 -2.792 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 49.629 -4.332 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 48.295 -2.022 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 48.295 -0.482 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 50.962 -6.642 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 53.630 -5.102 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 53.630 -2.022 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 57.631 0.288 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 57.631 -1.252 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 56.297 1.058 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 56.297 -2.022 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 54.963 0.288 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 54.963 -1.252 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 53.630 1.058 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 53.630 2.598 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 56.297 -3.562 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 58.964 -2.022 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 58.964 1.058 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 62.966 3.368 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 62.966 1.828 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 61.632 4.138 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 61.632 1.058 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 60.298 3.368 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 60.298 1.828 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 58.964 4.138 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 58.964 5.678 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 61.632 -0.482 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 64.299 1.058 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 64.299 4.138 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 68.300 6.448 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 68.300 4.908 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 66.966 7.218 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 66.966 4.138 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 65.633 6.448 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 65.633 4.908 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 64.299 7.218 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 64.299 8.758 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 66.966 2.598 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 69.634 4.138 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 69.634 7.218 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 73.635 9.528 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 73.635 7.988 0.000 0.00 0.00 C+0 HETATM 125 O UNK 0 72.301 10.298 0.000 0.00 0.00 O+0 HETATM 126 C UNK 0 72.301 7.218 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 70.968 9.528 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 70.968 7.988 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 69.634 10.298 0.000 0.00 0.00 C+0 HETATM 130 O UNK 0 69.634 11.838 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 72.301 5.678 0.000 0.00 0.00 O+0 HETATM 132 O UNK 0 74.969 7.218 0.000 0.00 0.00 O+0 HETATM 133 O UNK 0 74.969 10.298 0.000 0.00 0.00 O+0 CONECT 1 2 3 12 CONECT 2 1 4 11 CONECT 3 1 5 CONECT 4 2 6 10 CONECT 5 3 6 7 CONECT 6 4 5 9 CONECT 7 5 8 CONECT 8 7 CONECT 9 6 CONECT 10 4 CONECT 11 2 CONECT 12 1 18 CONECT 13 14 15 23 CONECT 14 13 16 22 CONECT 15 13 17 CONECT 16 14 18 21 CONECT 17 15 18 19 CONECT 18 16 17 12 CONECT 19 17 20 CONECT 20 19 CONECT 21 16 CONECT 22 14 CONECT 23 13 29 CONECT 24 25 26 34 CONECT 25 24 27 33 CONECT 26 24 28 CONECT 27 25 29 32 CONECT 28 26 29 30 CONECT 29 27 28 23 CONECT 30 28 31 CONECT 31 30 CONECT 32 27 CONECT 33 25 CONECT 34 24 40 CONECT 35 36 37 45 CONECT 36 35 38 44 CONECT 37 35 39 CONECT 38 36 40 43 CONECT 39 37 40 41 CONECT 40 38 39 34 CONECT 41 39 42 CONECT 42 41 CONECT 43 38 CONECT 44 36 CONECT 45 35 51 CONECT 46 47 48 56 CONECT 47 46 49 55 CONECT 48 46 50 CONECT 49 47 51 54 CONECT 50 48 51 52 CONECT 51 49 50 45 CONECT 52 50 53 CONECT 53 52 CONECT 54 49 CONECT 55 47 CONECT 56 46 62 CONECT 57 58 59 67 CONECT 58 57 60 66 CONECT 59 57 61 CONECT 60 58 62 65 CONECT 61 59 62 63 CONECT 62 60 61 56 CONECT 63 61 64 CONECT 64 63 CONECT 65 60 CONECT 66 58 CONECT 67 57 73 CONECT 68 69 70 78 CONECT 69 68 71 77 CONECT 70 68 72 CONECT 71 69 73 76 CONECT 72 70 73 74 CONECT 73 67 71 72 CONECT 74 72 75 CONECT 75 74 CONECT 76 71 CONECT 77 69 CONECT 78 68 84 CONECT 79 80 81 89 CONECT 80 79 82 88 CONECT 81 79 83 CONECT 82 80 84 87 CONECT 83 81 84 85 CONECT 84 82 83 78 CONECT 85 83 86 CONECT 86 85 CONECT 87 82 CONECT 88 80 CONECT 89 79 95 CONECT 90 91 92 100 CONECT 91 90 93 99 CONECT 92 90 94 CONECT 93 91 95 98 CONECT 94 92 95 96 CONECT 95 93 94 89 CONECT 96 94 97 CONECT 97 96 CONECT 98 93 CONECT 99 91 CONECT 100 90 106 CONECT 101 102 103 111 CONECT 102 101 104 110 CONECT 103 101 105 CONECT 104 102 106 109 CONECT 105 103 106 107 CONECT 106 104 105 100 CONECT 107 105 108 CONECT 108 107 CONECT 109 104 CONECT 110 102 CONECT 111 101 117 CONECT 112 113 114 122 CONECT 113 112 115 121 CONECT 114 112 116 CONECT 115 113 117 120 CONECT 116 114 117 118 CONECT 117 115 116 111 CONECT 118 116 119 CONECT 119 118 CONECT 120 115 CONECT 121 113 CONECT 122 112 128 CONECT 123 124 125 133 CONECT 124 123 126 132 CONECT 125 123 127 CONECT 126 124 128 131 CONECT 127 125 128 129 CONECT 128 122 126 127 CONECT 129 127 130 CONECT 130 129 CONECT 131 126 CONECT 132 124 CONECT 133 123 MASTER 0 0 0 0 0 0 0 0 133 0 288 0 END 3D PDB for HMDB0059956 (Maltododecaose)COMPND HMDB0059956 HETATM 1 O1 UNL 1 -1.425 1.527 2.598 1.00 0.00 O HETATM 2 C1 UNL 1 -0.308 1.447 3.398 1.00 0.00 C HETATM 3 C2 UNL 1 -0.502 2.197 4.697 1.00 0.00 C HETATM 4 O2 UNL 1 -1.546 1.765 5.463 1.00 0.00 O HETATM 5 C3 UNL 1 -1.416 0.489 5.931 1.00 0.00 C HETATM 6 O3 UNL 1 -2.498 -0.025 6.617 1.00 0.00 O HETATM 7 C4 UNL 1 -3.130 -1.096 6.067 1.00 0.00 C HETATM 8 C5 UNL 1 -4.610 -0.854 6.045 1.00 0.00 C HETATM 9 C6 UNL 1 -5.110 -0.074 4.871 1.00 0.00 C HETATM 10 O4 UNL 1 -4.454 1.135 4.666 1.00 0.00 O HETATM 11 O5 UNL 1 -5.343 -2.041 6.121 1.00 0.00 O HETATM 12 C7 UNL 1 -4.707 -3.016 5.353 1.00 0.00 C HETATM 13 O6 UNL 1 -5.538 -3.990 4.844 1.00 0.00 O HETATM 14 C8 UNL 1 -5.703 -3.909 3.486 1.00 0.00 C HETATM 15 C9 UNL 1 -7.099 -3.831 2.984 1.00 0.00 C HETATM 16 C10 UNL 1 -7.740 -2.492 3.189 1.00 0.00 C HETATM 17 O7 UNL 1 -9.032 -2.529 2.705 1.00 0.00 O HETATM 18 O8 UNL 1 -7.094 -4.138 1.605 1.00 0.00 O HETATM 19 C11 UNL 1 -5.960 -3.548 1.005 1.00 0.00 C HETATM 20 O9 UNL 1 -6.206 -3.385 -0.343 1.00 0.00 O HETATM 21 C12 UNL 1 -6.464 -2.071 -0.613 1.00 0.00 C HETATM 22 C13 UNL 1 -7.461 -1.735 -1.638 1.00 0.00 C HETATM 23 C14 UNL 1 -8.881 -1.611 -1.161 1.00 0.00 C HETATM 24 O10 UNL 1 -9.728 -1.460 -2.287 1.00 0.00 O HETATM 25 O11 UNL 1 -7.065 -0.600 -2.370 1.00 0.00 O HETATM 26 C15 UNL 1 -6.752 0.465 -1.521 1.00 0.00 C HETATM 27 O12 UNL 1 -6.469 1.596 -2.239 1.00 0.00 O HETATM 28 C16 UNL 1 -7.397 2.627 -2.074 1.00 0.00 C HETATM 29 C17 UNL 1 -7.912 3.220 -3.305 1.00 0.00 C HETATM 30 C18 UNL 1 -9.426 3.367 -3.213 1.00 0.00 C HETATM 31 O13 UNL 1 -10.010 2.204 -2.725 1.00 0.00 O HETATM 32 O14 UNL 1 -7.315 4.367 -3.795 1.00 0.00 O HETATM 33 C19 UNL 1 -6.247 4.802 -3.079 1.00 0.00 C HETATM 34 O15 UNL 1 -5.206 3.932 -3.176 1.00 0.00 O HETATM 35 C20 UNL 1 -3.931 4.496 -3.321 1.00 0.00 C HETATM 36 C21 UNL 1 -3.337 4.154 -4.696 1.00 0.00 C HETATM 37 C22 UNL 1 -4.067 4.899 -5.787 1.00 0.00 C HETATM 38 O16 UNL 1 -3.903 6.274 -5.698 1.00 0.00 O HETATM 39 O17 UNL 1 -1.955 4.410 -4.738 1.00 0.00 O HETATM 40 C23 UNL 1 -1.270 3.557 -3.935 1.00 0.00 C HETATM 41 O18 UNL 1 -1.515 2.248 -4.186 1.00 0.00 O HETATM 42 C24 UNL 1 -0.624 1.294 -3.926 1.00 0.00 C HETATM 43 C25 UNL 1 0.165 0.877 -5.179 1.00 0.00 C HETATM 44 C26 UNL 1 0.567 2.036 -6.047 1.00 0.00 C HETATM 45 O19 UNL 1 -0.508 2.656 -6.629 1.00 0.00 O HETATM 46 O20 UNL 1 1.363 0.263 -4.705 1.00 0.00 O HETATM 47 C27 UNL 1 1.176 -0.574 -3.669 1.00 0.00 C HETATM 48 O21 UNL 1 2.000 -1.644 -3.650 1.00 0.00 O HETATM 49 C28 UNL 1 2.157 -2.309 -2.428 1.00 0.00 C HETATM 50 C29 UNL 1 3.474 -1.913 -1.727 1.00 0.00 C HETATM 51 C30 UNL 1 3.134 -1.088 -0.482 1.00 0.00 C HETATM 52 O22 UNL 1 4.300 -0.622 0.125 1.00 0.00 O HETATM 53 O23 UNL 1 4.252 -2.980 -1.425 1.00 0.00 O HETATM 54 C31 UNL 1 3.708 -4.041 -0.768 1.00 0.00 C HETATM 55 O24 UNL 1 4.657 -5.019 -0.706 1.00 0.00 O HETATM 56 C32 UNL 1 4.784 -5.784 0.408 1.00 0.00 C HETATM 57 C33 UNL 1 5.969 -5.277 1.286 1.00 0.00 C HETATM 58 C34 UNL 1 5.540 -5.168 2.707 1.00 0.00 C HETATM 59 O25 UNL 1 6.580 -4.649 3.471 1.00 0.00 O HETATM 60 O26 UNL 1 7.069 -6.108 1.073 1.00 0.00 O HETATM 61 C35 UNL 1 7.378 -6.067 -0.336 1.00 0.00 C HETATM 62 O27 UNL 1 7.162 -4.782 -0.686 1.00 0.00 O HETATM 63 C36 UNL 1 8.209 -4.001 -1.146 1.00 0.00 C HETATM 64 C37 UNL 1 8.596 -2.999 -0.051 1.00 0.00 C HETATM 65 C38 UNL 1 10.007 -2.529 -0.130 1.00 0.00 C HETATM 66 O28 UNL 1 10.312 -1.654 0.918 1.00 0.00 O HETATM 67 O29 UNL 1 7.725 -1.931 -0.112 1.00 0.00 O HETATM 68 C39 UNL 1 8.020 -1.116 -1.203 1.00 0.00 C HETATM 69 O30 UNL 1 7.029 -0.115 -1.186 1.00 0.00 O HETATM 70 C40 UNL 1 7.514 1.126 -0.873 1.00 0.00 C HETATM 71 C41 UNL 1 6.813 1.765 0.280 1.00 0.00 C HETATM 72 C42 UNL 1 7.140 1.026 1.551 1.00 0.00 C HETATM 73 O31 UNL 1 6.520 1.649 2.662 1.00 0.00 O HETATM 74 O32 UNL 1 7.277 3.077 0.465 1.00 0.00 O HETATM 75 C43 UNL 1 6.999 3.877 -0.626 1.00 0.00 C HETATM 76 O33 UNL 1 5.635 3.913 -0.826 1.00 0.00 O HETATM 77 C44 UNL 1 5.077 5.182 -0.633 1.00 0.00 C HETATM 78 C45 UNL 1 4.010 5.084 0.416 1.00 0.00 C HETATM 79 C46 UNL 1 4.538 4.791 1.782 1.00 0.00 C HETATM 80 O34 UNL 1 3.404 4.683 2.628 1.00 0.00 O HETATM 81 O35 UNL 1 3.299 6.297 0.523 1.00 0.00 O HETATM 82 C47 UNL 1 2.493 6.353 -0.599 1.00 0.00 C HETATM 83 O36 UNL 1 1.801 5.142 -0.784 1.00 0.00 O HETATM 84 C48 UNL 1 3.341 6.591 -1.812 1.00 0.00 C HETATM 85 O37 UNL 1 2.526 6.462 -2.947 1.00 0.00 O HETATM 86 C49 UNL 1 4.426 5.575 -1.949 1.00 0.00 C HETATM 87 O38 UNL 1 5.348 6.085 -2.861 1.00 0.00 O HETATM 88 C50 UNL 1 7.807 3.381 -1.779 1.00 0.00 C HETATM 89 O39 UNL 1 7.799 4.226 -2.888 1.00 0.00 O HETATM 90 C51 UNL 1 7.401 1.981 -2.131 1.00 0.00 C HETATM 91 O40 UNL 1 8.370 1.479 -3.018 1.00 0.00 O HETATM 92 C52 UNL 1 8.128 -1.873 -2.462 1.00 0.00 C HETATM 93 O41 UNL 1 7.141 -1.324 -3.339 1.00 0.00 O HETATM 94 C53 UNL 1 7.913 -3.338 -2.452 1.00 0.00 C HETATM 95 O42 UNL 1 8.741 -3.924 -3.435 1.00 0.00 O HETATM 96 C54 UNL 1 6.353 -6.968 -0.978 1.00 0.00 C HETATM 97 O43 UNL 1 5.818 -6.434 -2.152 1.00 0.00 O HETATM 98 C55 UNL 1 5.140 -7.174 -0.050 1.00 0.00 C HETATM 99 O44 UNL 1 5.456 -8.034 0.981 1.00 0.00 O HETATM 100 C56 UNL 1 2.522 -4.600 -1.568 1.00 0.00 C HETATM 101 O45 UNL 1 2.764 -5.930 -1.956 1.00 0.00 O HETATM 102 C57 UNL 1 2.224 -3.753 -2.756 1.00 0.00 C HETATM 103 O46 UNL 1 1.016 -4.235 -3.308 1.00 0.00 O HETATM 104 C58 UNL 1 -0.303 -1.150 -3.765 1.00 0.00 C HETATM 105 O47 UNL 1 -0.539 -1.779 -4.927 1.00 0.00 O HETATM 106 C59 UNL 1 -1.206 0.006 -3.386 1.00 0.00 C HETATM 107 O48 UNL 1 -1.188 0.022 -1.967 1.00 0.00 O HETATM 108 C60 UNL 1 -1.636 3.932 -2.457 1.00 0.00 C HETATM 109 O49 UNL 1 -0.953 3.149 -1.558 1.00 0.00 O HETATM 110 C61 UNL 1 -3.095 3.759 -2.303 1.00 0.00 C HETATM 111 O50 UNL 1 -3.479 4.093 -0.985 1.00 0.00 O HETATM 112 C62 UNL 1 -6.717 4.977 -1.616 1.00 0.00 C HETATM 113 O51 UNL 1 -5.963 5.874 -0.920 1.00 0.00 O HETATM 114 C63 UNL 1 -6.889 3.631 -1.032 1.00 0.00 C HETATM 115 O52 UNL 1 -7.850 3.772 0.007 1.00 0.00 O HETATM 116 C64 UNL 1 -5.553 0.148 -0.664 1.00 0.00 C HETATM 117 O53 UNL 1 -4.492 0.982 -0.782 1.00 0.00 O HETATM 118 C65 UNL 1 -5.171 -1.303 -1.052 1.00 0.00 C HETATM 119 O54 UNL 1 -4.059 -1.741 -0.411 1.00 0.00 O HETATM 120 C66 UNL 1 -4.730 -4.335 1.319 1.00 0.00 C HETATM 121 O55 UNL 1 -4.431 -5.284 0.373 1.00 0.00 O HETATM 122 C67 UNL 1 -4.994 -4.990 2.691 1.00 0.00 C HETATM 123 O56 UNL 1 -3.817 -5.308 3.346 1.00 0.00 O HETATM 124 C68 UNL 1 -3.529 -3.544 6.098 1.00 0.00 C HETATM 125 O57 UNL 1 -3.741 -4.661 6.858 1.00 0.00 O HETATM 126 C69 UNL 1 -2.970 -2.371 6.929 1.00 0.00 C HETATM 127 O58 UNL 1 -1.639 -2.705 7.117 1.00 0.00 O HETATM 128 C70 UNL 1 -0.117 0.366 6.660 1.00 0.00 C HETATM 129 O59 UNL 1 -0.206 -0.158 7.937 1.00 0.00 O HETATM 130 C71 UNL 1 0.568 1.731 6.836 1.00 0.00 C HETATM 131 O60 UNL 1 1.798 1.454 7.476 1.00 0.00 O HETATM 132 C72 UNL 1 0.836 2.236 5.448 1.00 0.00 C HETATM 133 O61 UNL 1 1.415 3.486 5.434 1.00 0.00 O HETATM 134 H1 UNL 1 -1.395 0.844 1.868 1.00 0.00 H HETATM 135 H2 UNL 1 -0.017 0.413 3.646 1.00 0.00 H HETATM 136 H3 UNL 1 0.592 1.897 2.906 1.00 0.00 H HETATM 137 H4 UNL 1 -0.711 3.270 4.411 1.00 0.00 H HETATM 138 H5 UNL 1 -1.338 -0.179 5.018 1.00 0.00 H HETATM 139 H6 UNL 1 -2.682 -1.378 5.092 1.00 0.00 H HETATM 140 H7 UNL 1 -4.825 -0.212 6.949 1.00 0.00 H HETATM 141 H8 UNL 1 -6.195 0.221 5.023 1.00 0.00 H HETATM 142 H9 UNL 1 -5.108 -0.605 3.910 1.00 0.00 H HETATM 143 H10 UNL 1 -4.596 1.731 5.451 1.00 0.00 H HETATM 144 H11 UNL 1 -4.320 -2.418 4.469 1.00 0.00 H HETATM 145 H12 UNL 1 -5.155 -2.964 3.181 1.00 0.00 H HETATM 146 H13 UNL 1 -7.773 -4.594 3.444 1.00 0.00 H HETATM 147 H14 UNL 1 -7.839 -2.305 4.296 1.00 0.00 H HETATM 148 H15 UNL 1 -7.185 -1.670 2.715 1.00 0.00 H HETATM 149 H16 UNL 1 -9.359 -1.599 2.490 1.00 0.00 H HETATM 150 H17 UNL 1 -5.865 -2.508 1.439 1.00 0.00 H HETATM 151 H18 UNL 1 -6.654 -1.552 0.371 1.00 0.00 H HETATM 152 H19 UNL 1 -7.476 -2.560 -2.412 1.00 0.00 H HETATM 153 H20 UNL 1 -9.241 -2.509 -0.651 1.00 0.00 H HETATM 154 H21 UNL 1 -9.048 -0.717 -0.535 1.00 0.00 H HETATM 155 H22 UNL 1 -9.327 -1.874 -3.094 1.00 0.00 H HETATM 156 H23 UNL 1 -7.654 0.700 -0.874 1.00 0.00 H HETATM 157 H24 UNL 1 -8.247 2.122 -1.500 1.00 0.00 H HETATM 158 H25 UNL 1 -7.773 2.453 -4.134 1.00 0.00 H HETATM 159 H26 UNL 1 -9.885 3.586 -4.194 1.00 0.00 H HETATM 160 H27 UNL 1 -9.719 4.174 -2.519 1.00 0.00 H HETATM 161 H28 UNL 1 -9.497 1.378 -2.958 1.00 0.00 H HETATM 162 H29 UNL 1 -5.942 5.830 -3.338 1.00 0.00 H HETATM 163 H30 UNL 1 -3.967 5.577 -3.208 1.00 0.00 H HETATM 164 H31 UNL 1 -3.464 3.076 -4.870 1.00 0.00 H HETATM 165 H32 UNL 1 -3.773 4.568 -6.793 1.00 0.00 H HETATM 166 H33 UNL 1 -5.171 4.717 -5.727 1.00 0.00 H HETATM 167 H34 UNL 1 -3.013 6.572 -5.399 1.00 0.00 H HETATM 168 H35 UNL 1 -0.189 3.733 -3.884 1.00 0.00 H HETATM 169 H36 UNL 1 0.222 1.612 -3.259 1.00 0.00 H HETATM 170 H37 UNL 1 -0.447 0.218 -5.787 1.00 0.00 H HETATM 171 H38 UNL 1 1.249 2.743 -5.516 1.00 0.00 H HETATM 172 H39 UNL 1 1.228 1.589 -6.849 1.00 0.00 H HETATM 173 H40 UNL 1 -0.340 2.921 -7.584 1.00 0.00 H HETATM 174 H41 UNL 1 1.076 -0.168 -2.629 1.00 0.00 H HETATM 175 H42 UNL 1 1.357 -2.030 -1.736 1.00 0.00 H HETATM 176 H43 UNL 1 3.999 -1.242 -2.421 1.00 0.00 H HETATM 177 H44 UNL 1 2.561 -0.208 -0.805 1.00 0.00 H HETATM 178 H45 UNL 1 2.597 -1.694 0.276 1.00 0.00 H HETATM 179 H46 UNL 1 4.107 -0.138 0.963 1.00 0.00 H HETATM 180 H47 UNL 1 3.248 -3.853 0.229 1.00 0.00 H HETATM 181 H48 UNL 1 3.958 -5.761 1.119 1.00 0.00 H HETATM 182 H49 UNL 1 6.204 -4.280 0.899 1.00 0.00 H HETATM 183 H50 UNL 1 5.223 -6.128 3.156 1.00 0.00 H HETATM 184 H51 UNL 1 4.696 -4.418 2.725 1.00 0.00 H HETATM 185 H52 UNL 1 6.140 -4.119 4.208 1.00 0.00 H HETATM 186 H53 UNL 1 8.376 -6.493 -0.488 1.00 0.00 H HETATM 187 H54 UNL 1 9.088 -4.642 -1.242 1.00 0.00 H HETATM 188 H55 UNL 1 8.459 -3.452 0.953 1.00 0.00 H HETATM 189 H56 UNL 1 10.331 -2.137 -1.107 1.00 0.00 H HETATM 190 H57 UNL 1 10.675 -3.429 0.039 1.00 0.00 H HETATM 191 H58 UNL 1 11.154 -1.165 0.709 1.00 0.00 H HETATM 192 H59 UNL 1 8.980 -0.559 -1.015 1.00 0.00 H HETATM 193 H60 UNL 1 8.607 1.085 -0.646 1.00 0.00 H HETATM 194 H61 UNL 1 5.709 1.814 0.141 1.00 0.00 H HETATM 195 H62 UNL 1 8.231 1.089 1.733 1.00 0.00 H HETATM 196 H63 UNL 1 6.852 -0.044 1.524 1.00 0.00 H HETATM 197 H64 UNL 1 6.890 2.538 2.818 1.00 0.00 H HETATM 198 H65 UNL 1 7.319 4.911 -0.349 1.00 0.00 H HETATM 199 H66 UNL 1 5.866 5.892 -0.346 1.00 0.00 H HETATM 200 H67 UNL 1 3.295 4.287 0.116 1.00 0.00 H HETATM 201 H68 UNL 1 5.103 5.657 2.173 1.00 0.00 H HETATM 202 H69 UNL 1 5.076 3.836 1.866 1.00 0.00 H HETATM 203 H70 UNL 1 3.114 5.552 2.955 1.00 0.00 H HETATM 204 H71 UNL 1 1.745 7.192 -0.505 1.00 0.00 H HETATM 205 H72 UNL 1 0.818 5.315 -0.749 1.00 0.00 H HETATM 206 H73 UNL 1 3.796 7.604 -1.827 1.00 0.00 H HETATM 207 H74 UNL 1 2.187 7.311 -3.279 1.00 0.00 H HETATM 208 H75 UNL 1 4.012 4.640 -2.380 1.00 0.00 H HETATM 209 H76 UNL 1 4.902 6.365 -3.690 1.00 0.00 H HETATM 210 H77 UNL 1 8.866 3.341 -1.439 1.00 0.00 H HETATM 211 H78 UNL 1 7.022 4.004 -3.490 1.00 0.00 H HETATM 212 H79 UNL 1 6.385 1.940 -2.525 1.00 0.00 H HETATM 213 H80 UNL 1 8.035 1.340 -3.922 1.00 0.00 H HETATM 214 H81 UNL 1 9.090 -1.638 -3.019 1.00 0.00 H HETATM 215 H82 UNL 1 6.418 -0.892 -2.840 1.00 0.00 H HETATM 216 H83 UNL 1 6.861 -3.541 -2.791 1.00 0.00 H HETATM 217 H84 UNL 1 8.210 -4.275 -4.196 1.00 0.00 H HETATM 218 H85 UNL 1 6.815 -7.934 -1.203 1.00 0.00 H HETATM 219 H86 UNL 1 6.043 -6.999 -2.908 1.00 0.00 H HETATM 220 H87 UNL 1 4.359 -7.622 -0.645 1.00 0.00 H HETATM 221 H88 UNL 1 6.269 -8.549 0.710 1.00 0.00 H HETATM 222 H89 UNL 1 1.593 -4.625 -0.942 1.00 0.00 H HETATM 223 H90 UNL 1 1.971 -6.512 -1.746 1.00 0.00 H HETATM 224 H91 UNL 1 3.023 -3.945 -3.544 1.00 0.00 H HETATM 225 H92 UNL 1 1.259 -5.072 -3.802 1.00 0.00 H HETATM 226 H93 UNL 1 -0.291 -1.917 -2.942 1.00 0.00 H HETATM 227 H94 UNL 1 0.268 -2.087 -5.416 1.00 0.00 H HETATM 228 H95 UNL 1 -2.218 -0.212 -3.775 1.00 0.00 H HETATM 229 H96 UNL 1 -1.838 -0.686 -1.698 1.00 0.00 H HETATM 230 H97 UNL 1 -1.367 4.987 -2.277 1.00 0.00 H HETATM 231 H98 UNL 1 0.009 3.238 -1.581 1.00 0.00 H HETATM 232 H99 UNL 1 -3.400 2.680 -2.428 1.00 0.00 H HETATM 233 HA0 UNL 1 -2.810 3.806 -0.343 1.00 0.00 H HETATM 234 HA1 UNL 1 -7.737 5.442 -1.724 1.00 0.00 H HETATM 235 HA2 UNL 1 -5.704 5.607 -0.002 1.00 0.00 H HETATM 236 HA3 UNL 1 -5.997 3.228 -0.503 1.00 0.00 H HETATM 237 HA4 UNL 1 -7.462 4.097 0.835 1.00 0.00 H HETATM 238 HA5 UNL 1 -5.898 0.108 0.414 1.00 0.00 H HETATM 239 HA6 UNL 1 -3.952 1.019 0.059 1.00 0.00 H HETATM 240 HA7 UNL 1 -5.112 -1.309 -2.148 1.00 0.00 H HETATM 241 HA8 UNL 1 -3.641 -2.484 -0.916 1.00 0.00 H HETATM 242 HA9 UNL 1 -3.893 -3.644 1.501 1.00 0.00 H HETATM 243 HB0 UNL 1 -4.527 -6.187 0.809 1.00 0.00 H HETATM 244 HB1 UNL 1 -5.612 -5.881 2.576 1.00 0.00 H HETATM 245 HB2 UNL 1 -3.194 -5.844 2.823 1.00 0.00 H HETATM 246 HB3 UNL 1 -2.745 -3.817 5.326 1.00 0.00 H HETATM 247 HB4 UNL 1 -2.972 -5.283 6.835 1.00 0.00 H HETATM 248 HB5 UNL 1 -3.533 -2.273 7.862 1.00 0.00 H HETATM 249 HB6 UNL 1 -1.322 -3.492 6.649 1.00 0.00 H HETATM 250 HB7 UNL 1 0.627 -0.258 6.106 1.00 0.00 H HETATM 251 HB8 UNL 1 -0.682 0.494 8.490 1.00 0.00 H HETATM 252 HB9 UNL 1 -0.032 2.432 7.416 1.00 0.00 H HETATM 253 HC0 UNL 1 2.082 2.195 8.061 1.00 0.00 H HETATM 254 HC1 UNL 1 1.527 1.535 4.946 1.00 0.00 H HETATM 255 HC2 UNL 1 1.032 3.998 4.687 1.00 0.00 H CONECT 1 2 134 CONECT 2 3 135 136 CONECT 3 4 132 137 CONECT 4 5 CONECT 5 6 128 138 CONECT 6 7 CONECT 7 8 126 139 CONECT 8 9 11 140 CONECT 9 10 141 142 CONECT 10 143 CONECT 11 12 CONECT 12 13 124 144 CONECT 13 14 CONECT 14 15 122 145 CONECT 15 16 18 146 CONECT 16 17 147 148 CONECT 17 149 CONECT 18 19 CONECT 19 20 120 150 CONECT 20 21 CONECT 21 22 118 151 CONECT 22 23 25 152 CONECT 23 24 153 154 CONECT 24 155 CONECT 25 26 CONECT 26 27 116 156 CONECT 27 28 CONECT 28 29 114 157 CONECT 29 30 32 158 CONECT 30 31 159 160 CONECT 31 161 CONECT 32 33 CONECT 33 34 112 162 CONECT 34 35 CONECT 35 36 110 163 CONECT 36 37 39 164 CONECT 37 38 165 166 CONECT 38 167 CONECT 39 40 CONECT 40 41 108 168 CONECT 41 42 CONECT 42 43 106 169 CONECT 43 44 46 170 CONECT 44 45 171 172 CONECT 45 173 CONECT 46 47 CONECT 47 48 104 174 CONECT 48 49 CONECT 49 50 102 175 CONECT 50 51 53 176 CONECT 51 52 177 178 CONECT 52 179 CONECT 53 54 CONECT 54 55 100 180 CONECT 55 56 CONECT 56 57 98 181 CONECT 57 58 60 182 CONECT 58 59 183 184 CONECT 59 185 CONECT 60 61 CONECT 61 62 96 186 CONECT 62 63 CONECT 63 64 94 187 CONECT 64 65 67 188 CONECT 65 66 189 190 CONECT 66 191 CONECT 67 68 CONECT 68 69 92 192 CONECT 69 70 CONECT 70 71 90 193 CONECT 71 72 74 194 CONECT 72 73 195 196 CONECT 73 197 CONECT 74 75 CONECT 75 76 88 198 CONECT 76 77 CONECT 77 78 86 199 CONECT 78 79 81 200 CONECT 79 80 201 202 CONECT 80 203 CONECT 81 82 CONECT 82 83 84 204 CONECT 83 205 CONECT 84 85 86 206 CONECT 85 207 CONECT 86 87 208 CONECT 87 209 CONECT 88 89 90 210 CONECT 89 211 CONECT 90 91 212 CONECT 91 213 CONECT 92 93 94 214 CONECT 93 215 CONECT 94 95 216 CONECT 95 217 CONECT 96 97 98 218 CONECT 97 219 CONECT 98 99 220 CONECT 99 221 CONECT 100 101 102 222 CONECT 101 223 CONECT 102 103 224 CONECT 103 225 CONECT 104 105 106 226 CONECT 105 227 CONECT 106 107 228 CONECT 107 229 CONECT 108 109 110 230 CONECT 109 231 CONECT 110 111 232 CONECT 111 233 CONECT 112 113 114 234 CONECT 113 235 CONECT 114 115 236 CONECT 115 237 CONECT 116 117 118 238 CONECT 117 239 CONECT 118 119 240 CONECT 119 241 CONECT 120 121 122 242 CONECT 121 243 CONECT 122 123 244 CONECT 123 245 CONECT 124 125 126 246 CONECT 125 247 CONECT 126 127 248 CONECT 127 249 CONECT 128 129 130 250 CONECT 129 251 CONECT 130 131 132 252 CONECT 131 253 CONECT 132 133 254 CONECT 133 255 END SMILES for HMDB0059956 (Maltododecaose)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O INCHI for HMDB0059956 (Maltododecaose)InChI=1S/C72H122O61/c73-1-13-25(85)26(86)39(99)62(112-13)124-51-15(3-75)114-64(41(101)28(51)88)126-53-17(5-77)116-66(43(103)30(53)90)128-55-19(7-79)118-68(45(105)32(55)92)130-57-21(9-81)120-70(47(107)34(57)94)132-59-23(11-83)122-72(49(109)36(59)96)133-60-24(12-84)121-71(48(108)37(60)97)131-58-22(10-82)119-69(46(106)35(58)95)129-56-20(8-80)117-67(44(104)33(56)93)127-54-18(6-78)115-65(42(102)31(54)91)125-52-16(4-76)113-63(40(100)29(52)89)123-50-14(2-74)111-61(110)38(98)27(50)87/h13-110H,1-12H2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1 3D Structure for HMDB0059956 (Maltododecaose) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C72H122O61 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1963.7025 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1962.644445846 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H122O61/c73-1-13-25(85)26(86)39(99)62(112-13)124-51-15(3-75)114-64(41(101)28(51)88)126-53-17(5-77)116-66(43(103)30(53)90)128-55-19(7-79)118-68(45(105)32(55)92)130-57-21(9-81)120-70(47(107)34(57)94)132-59-23(11-83)122-72(49(109)36(59)96)133-60-24(12-84)121-71(48(108)37(60)97)131-58-22(10-82)119-69(46(106)35(58)95)129-56-20(8-80)117-67(44(104)33(56)93)127-54-18(6-78)115-65(42(102)31(54)91)125-52-16(4-76)113-63(40(100)29(52)89)123-50-14(2-74)111-61(110)38(98)27(50)87/h13-110H,1-12H2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GVLLXJWXCIPCSR-MDGCXCLMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | 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 Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 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 | 131769793 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
