Showing metabocard for Omphalotin A (HMDB0031915)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:46:28 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:53:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0031915 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Omphalotin A | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Omphalotin A belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a significant number of articles have been published on Omphalotin A. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0031915 (Omphalotin A)
Mrv0541 02241219412D
94 96 0 0 0 0 999 V2000
-3.1331 4.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5305 4.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4754 1.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4205 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 -2.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 4.4213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 4.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2818 4.9136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1451 4.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8724 4.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 5.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 4.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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91 92 1 0 0 0 0
M END
3D MOL for HMDB0031915 (Omphalotin A)HMDB0031915
RDKit 3D
Omphalotin A
209211 0 0 0 0 0 0 0 0999 V2000
-6.2856 4.5903 -3.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5376 5.0205 -1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1295 4.0044 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8132 3.3447 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5450 2.3883 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2492 0.9881 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2437 0.5843 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9883 0.1015 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7227 -9.2723 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6897 -9.9084 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 -8.4977 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9255 -4.7599 -3.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3425 -6.0052 -3.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2139 -6.4648 -3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 -2.6494 -1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0038 -5.5523 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5516 -5.1135 -3.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 -4.1843 -3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6788 -3.3378 -3.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 -2.9888 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2034 -4.5867 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7537 -4.4879 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 -3.8004 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 -1.5680 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5283 -1.5657 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7684 -3.5243 2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6540 -4.5792 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1157 -3.5197 3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8484 -0.2589 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7555 -0.6253 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3360 1.8574 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5285 1.4162 0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9521 1.9871 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2217 -1.6464 2.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5780 -0.0762 3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6135 0.8756 3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2819 -0.1078 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0886 -0.8718 3.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8179 1.4708 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2945 -0.3114 2.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1871 0.9582 2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4015 1.5304 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 1.5630 -2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2691 2.4144 -3.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0760 1.5299 -4.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6855 3.1476 -3.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6670 -0.6133 -1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0273 -0.0987 -2.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4736 -0.3433 -3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4911 3.2827 -1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9210 4.7705 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6153 4.5151 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3415 3.8706 -0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 3.7934 -2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3266 6.3458 -2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 5.6477 -3.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8795 7.3060 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 6.1778 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9231 8.2789 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 6.6963 2.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2861 7.6646 3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 8.4439 2.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6692 8.1280 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 9.3518 -0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4927 9.2353 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3049 3.3248 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 4.6098 3.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 4.7096 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4179 3.5829 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8588 5.0094 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2536 4.5754 3.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 3.4524 2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 4.8754 3.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4218 6.9843 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 7.1497 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3210 7.4578 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7367 7.0301 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 6.1165 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 6.1274 -1.3002 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
10 12 1 0
9 13 1 0
13 14 1 0
13 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
17 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
32 33 1 0
32 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
36 41 1 0
41 42 1 0
41 43 1 0
43 44 2 0
43 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
45 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
53 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
57 62 1 0
62 63 1 0
62 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
66 70 1 0
70 71 1 0
70 72 1 0
72 73 2 0
72 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
80 82 1 0
79 83 1 0
83 84 1 0
83 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
88 90 1 0
87 91 1 0
91 92 1 0
91 93 1 0
93 94 2 0
93 5 1 0
27 19 1 0
27 22 1 0
1 95 1 0
1 96 1 0
1 97 1 0
2 98 1 0
2 99 1 0
3100 1 0
4101 1 0
4102 1 0
4103 1 0
5104 1 0
6105 1 0
9106 1 0
10107 1 0
11108 1 0
11109 1 0
11110 1 0
12111 1 0
12112 1 0
12113 1 0
14114 1 0
14115 1 0
14116 1 0
17117 1 0
18118 1 0
18119 1 0
20120 1 0
21121 1 0
23122 1 0
24123 1 0
25124 1 0
26125 1 0
28126 1 0
31127 1 0
31128 1 0
33129 1 0
33130 1 0
33131 1 0
36132 1 0
37133 1 0
38134 1 0
38135 1 0
38136 1 0
39137 1 0
39138 1 0
40139 1 0
40140 1 0
40141 1 0
42142 1 0
42143 1 0
42144 1 0
45145 1 0
46146 1 0
47147 1 0
47148 1 0
47149 1 0
48150 1 0
48151 1 0
48152 1 0
49153 1 0
52154 1 0
52155 1 0
54156 1 0
54157 1 0
54158 1 0
57159 1 0
58160 1 0
59161 1 0
59162 1 0
59163 1 0
60164 1 0
60165 1 0
61166 1 0
61167 1 0
61168 1 0
63169 1 0
63170 1 0
63171 1 0
66172 1 0
67173 1 0
68174 1 0
68175 1 0
68176 1 0
69177 1 0
69178 1 0
69179 1 0
71180 1 0
71181 1 0
71182 1 0
74183 1 0
74184 1 0
76185 1 0
76186 1 0
76187 1 0
79188 1 0
80189 1 0
81190 1 0
81191 1 0
81192 1 0
82193 1 0
82194 1 0
82195 1 0
84196 1 0
84197 1 0
84198 1 0
87199 1 0
88200 1 0
89201 1 0
89202 1 0
89203 1 0
90204 1 0
90205 1 0
90206 1 0
92207 1 0
92208 1 0
92209 1 0
M END
3D SDF for HMDB0031915 (Omphalotin A)
Mrv0541 02241219412D
94 96 0 0 0 0 999 V2000
-3.1331 4.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5305 4.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1057 3.3779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5030 2.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0782 1.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4754 1.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4479 -0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0232 -0.9019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 -2.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4045 4.4213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 4.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 4.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2818 4.9136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 4.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1451 4.9684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8724 4.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5708 5.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2995 4.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0313 3.6197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4479 2.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0424 2.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4589 1.4819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0534 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 0.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0643 -0.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4810 -1.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 -2.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3330 -1.7281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 -2.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8606 -1.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 -2.1378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6118 -1.7775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0843 -1.8023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3200 -2.8762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6030 -2.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1112 -4.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 -5.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5012 -4.8490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6923 -4.0433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0928 -3.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 -4.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8716 -5.5557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2736 -6.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5168 -5.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8468 -0.9279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1442 -2.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6255 -0.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0824 -0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3473 -0.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3419 -2.9874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9943 -3.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7092 -3.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 -3.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4241 -3.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2454 -1.6400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1983 -0.8811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2729 -0.1965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6853 -0.9114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6853 0.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2258 0.5415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3004 1.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 1.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 1.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 2.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3278 2.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 3.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3697 5.5954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3605 3.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7391 5.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0407 6.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4691 6.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 3.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 5.7383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 3.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2680 3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1616 3.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2680 2.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1149 5.7933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8999 3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0542 4.9713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2729 2.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6853 2.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6853 3.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 2.1928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2838 1.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2285 0.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8161 0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8161 1.4806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2948 0.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2394 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 12 1 0 0 0 0
1 70 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 69 1 0 0 0 0
4 5 1 0 0 0 0
4 68 2 0 0 0 0
5 6 1 0 0 0 0
5 65 1 0 0 0 0
6 7 1 0 0 0 0
6 64 1 0 0 0 0
7 8 1 0 0 0 0
7 63 2 0 0 0 0
8 9 1 0 0 0 0
8 60 1 0 0 0 0
9 10 1 0 0 0 0
9 59 1 0 0 0 0
10 11 1 0 0 0 0
10 58 2 0 0 0 0
11 36 1 0 0 0 0
11 54 1 0 0 0 0
12 13 1 0 0 0 0
12 71 1 0 0 0 0
13 14 1 0 0 0 0
13 72 1 0 0 0 0
14 15 1 0 0 0 0
14 75 2 0 0 0 0
15 16 1 0 0 0 0
15 76 1 0 0 0 0
16 17 1 0 0 0 0
16 77 1 0 0 0 0
17 18 1 0 0 0 0
17 81 2 0 0 0 0
18 19 1 0 0 0 0
18 82 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 83 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 84 1 0 0 0 0
23 24 1 0 0 0 0
23 87 2 0 0 0 0
24 25 1 0 0 0 0
24 88 1 0 0 0 0
25 26 1 0 0 0 0
25 89 1 0 0 0 0
26 27 1 0 0 0 0
26 93 2 0 0 0 0
27 28 1 0 0 0 0
27 94 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 37 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 38 1 0 0 0 0
32 33 1 0 0 0 0
32 48 2 0 0 0 0
33 34 1 0 0 0 0
33 49 1 0 0 0 0
34 35 1 0 0 0 0
34 50 1 0 0 0 0
35 36 1 0 0 0 0
35 53 2 0 0 0 0
38 43 1 0 0 0 0
39 40 2 0 0 0 0
39 43 1 0 0 0 0
39 44 1 0 0 0 0
40 41 1 0 0 0 0
40 47 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
55 57 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
65 66 1 0 0 0 0
65 67 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
77 78 1 0 0 0 0
77 79 1 0 0 0 0
78 80 1 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0031915
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86)
> <INCHI_KEY>
RPRXGEAIZUOLRT-UHFFFAOYSA-N
> <FORMULA>
C69H115N13O12
> <MOLECULAR_WEIGHT>
1318.7313
> <EXACT_MASS>
1317.878816209
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
144.08065448356825
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9,21,30-tris(butan-2-yl)-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,28,31,34-nonamethyl-3,6,12,24,33-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
> <ALOGPS_LOGP>
4.90
> <JCHEM_LOGP>
4.057320022333336
> <ALOGPS_LOGS>
-5.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.443041557226827
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.994749054540547
> <JCHEM_PKA_STRONGEST_BASIC>
-2.4141174928500355
> <JCHEM_POLAR_SURFACE_AREA>
285.87999999999994
> <JCHEM_REFRACTIVITY>
359.6307
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.79e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
15-(1H-indol-3-ylmethyl)-3,6,12,24,33-pentaisopropyl-1,4,7,13,19,22,28,31,34-nonamethyl-9,21,30-tris(sec-butyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0031915 (Omphalotin A)HMDB0031915
RDKit 3D
Omphalotin A
209211 0 0 0 0 0 0 0 0999 V2000
-6.2856 4.5903 -3.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5376 5.0205 -1.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1295 4.0044 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4183 4.4887 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0031915 (Omphalotin A)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -5.848 8.969 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.590 7.622 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 -5.797 6.305 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 -6.539 4.958 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.746 3.641 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 -6.487 2.294 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.695 0.980 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -6.436 -0.367 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 -5.643 -1.684 0.000 0.00 0.00 N+0 HETATM 10 C UNK 0 -6.385 -3.031 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.589 -4.347 0.000 0.00 0.00 C+0 HETATM 12 N UNK 0 -4.488 8.253 0.000 0.00 0.00 N+0 HETATM 13 C UNK 0 -3.187 9.072 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.827 8.353 0.000 0.00 0.00 C+0 HETATM 15 N UNK 0 -0.526 9.172 0.000 0.00 0.00 N+0 HETATM 16 C UNK 0 0.834 8.456 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.138 9.274 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 3.495 8.556 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 4.799 9.375 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.159 8.659 0.000 0.00 0.00 C+0 HETATM 21 N UNK 0 5.658 6.757 0.000 0.00 0.00 N+0 HETATM 22 C UNK 0 6.436 5.430 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 5.679 4.093 0.000 0.00 0.00 C+0 HETATM 24 N UNK 0 6.457 2.766 0.000 0.00 0.00 N+0 HETATM 25 C UNK 0 5.700 1.429 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 6.477 0.102 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 5.720 -1.234 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 6.498 -2.561 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.741 -3.898 0.000 0.00 0.00 C+0 HETATM 30 N UNK 0 4.355 -3.226 0.000 0.00 0.00 N+0 HETATM 31 C UNK 0 2.992 -3.944 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 1.606 -3.272 0.000 0.00 0.00 C+0 HETATM 33 N UNK 0 0.244 -3.991 0.000 0.00 0.00 N+0 HETATM 34 C UNK 0 -1.142 -3.318 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.505 -4.037 0.000 0.00 0.00 C+0 HETATM 36 N UNK 0 -3.891 -3.364 0.000 0.00 0.00 N+0 HETATM 37 O UNK 0 6.197 -5.369 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 2.992 -5.484 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.208 -8.430 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 1.327 -9.488 0.000 0.00 0.00 C+0 HETATM 41 N UNK 0 2.802 -9.051 0.000 0.00 0.00 N+0 HETATM 42 C UNK 0 3.159 -7.547 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.040 -6.490 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.268 -8.872 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.627 -10.371 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.511 -11.433 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.965 -10.999 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 1.581 -1.732 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 0.269 -5.530 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.168 -1.778 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.154 -0.985 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.515 -1.032 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.505 -5.576 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.589 -5.887 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.924 -6.657 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.255 -6.657 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -8.258 -5.887 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -7.925 -3.061 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -4.103 -1.645 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.976 -0.367 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -8.746 -1.701 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -8.746 0.967 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.155 1.011 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -8.027 2.294 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.206 3.641 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.436 2.307 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.436 4.976 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -8.079 4.958 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.257 6.305 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.290 10.445 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -4.406 6.716 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.246 10.611 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.943 11.433 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -4.609 11.330 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.827 6.813 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -0.585 10.711 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 0.834 6.916 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.500 6.146 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 2.168 6.146 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -0.500 4.606 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 2.081 10.814 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 3.546 7.016 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 7.568 9.280 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 7.976 5.430 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 8.746 4.096 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 8.746 6.765 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 4.139 4.093 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 7.996 2.777 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 4.160 1.429 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 3.390 0.095 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 3.390 2.764 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 1.850 2.756 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 8.017 0.113 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 4.180 -1.245 0.000 0.00 0.00 C+0 CONECT 1 2 12 70 CONECT 2 1 3 CONECT 3 2 4 69 CONECT 4 3 5 68 CONECT 5 4 6 65 CONECT 6 5 7 64 CONECT 7 6 8 63 CONECT 8 7 9 60 CONECT 9 8 10 59 CONECT 10 9 11 58 CONECT 11 10 36 54 CONECT 12 1 13 71 CONECT 13 12 14 72 CONECT 14 13 15 75 CONECT 15 14 16 76 CONECT 16 15 17 77 CONECT 17 16 18 81 CONECT 18 17 19 82 CONECT 19 18 20 CONECT 20 19 21 83 CONECT 21 20 22 CONECT 22 21 23 84 CONECT 23 22 24 87 CONECT 24 23 25 88 CONECT 25 24 26 89 CONECT 26 25 27 93 CONECT 27 26 28 94 CONECT 28 27 29 CONECT 29 28 30 37 CONECT 30 29 31 CONECT 31 30 32 38 CONECT 32 31 33 48 CONECT 33 32 34 49 CONECT 34 33 35 50 CONECT 35 34 36 53 CONECT 36 11 35 CONECT 37 29 CONECT 38 31 43 CONECT 39 40 43 44 CONECT 40 39 41 47 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 38 39 42 CONECT 44 39 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 40 46 CONECT 48 32 CONECT 49 33 CONECT 50 34 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 35 CONECT 54 11 55 56 CONECT 55 54 57 CONECT 56 54 CONECT 57 55 CONECT 58 10 CONECT 59 9 CONECT 60 8 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 7 CONECT 64 6 CONECT 65 5 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 4 CONECT 69 3 CONECT 70 1 CONECT 71 12 CONECT 72 13 73 74 CONECT 73 72 CONECT 74 72 CONECT 75 14 CONECT 76 15 CONECT 77 16 78 79 CONECT 78 77 80 CONECT 79 77 CONECT 80 78 CONECT 81 17 CONECT 82 18 CONECT 83 20 CONECT 84 22 85 86 CONECT 85 84 CONECT 86 84 CONECT 87 23 CONECT 88 24 CONECT 89 25 90 91 CONECT 90 89 CONECT 91 89 92 CONECT 92 91 CONECT 93 26 CONECT 94 27 MASTER 0 0 0 0 0 0 0 0 94 0 192 0 END 3D PDB for HMDB0031915 (Omphalotin A)COMPND HMDB0031915 HETATM 1 C1 UNL 1 -6.286 4.590 -3.221 1.00 0.00 C HETATM 2 C2 UNL 1 -6.538 5.021 -1.804 1.00 0.00 C HETATM 3 C3 UNL 1 -6.130 4.004 -0.785 1.00 0.00 C HETATM 4 C4 UNL 1 -6.418 4.489 0.622 1.00 0.00 C HETATM 5 C5 UNL 1 -4.813 3.345 -0.983 1.00 0.00 C HETATM 6 N1 UNL 1 -4.545 2.388 0.064 1.00 0.00 N HETATM 7 C6 UNL 1 -4.249 0.988 -0.149 1.00 0.00 C HETATM 8 O1 UNL 1 -3.244 0.584 0.547 1.00 0.00 O HETATM 9 C7 UNL 1 -4.988 0.102 -1.047 1.00 0.00 C HETATM 10 C8 UNL 1 -4.169 -0.538 -2.136 1.00 0.00 C HETATM 11 C9 UNL 1 -5.000 -1.430 -3.030 1.00 0.00 C HETATM 12 C10 UNL 1 -3.590 0.514 -3.098 1.00 0.00 C HETATM 13 N2 UNL 1 -5.897 -0.816 -0.381 1.00 0.00 N HETATM 14 C11 UNL 1 -7.280 -0.824 -0.959 1.00 0.00 C HETATM 15 C12 UNL 1 -5.721 -1.653 0.698 1.00 0.00 C HETATM 16 O2 UNL 1 -6.544 -1.408 1.697 1.00 0.00 O HETATM 17 C13 UNL 1 -4.838 -2.786 1.051 1.00 0.00 C HETATM 18 C14 UNL 1 -5.654 -4.087 1.043 1.00 0.00 C HETATM 19 C15 UNL 1 -6.789 -3.991 2.005 1.00 0.00 C HETATM 20 C16 UNL 1 -8.104 -3.749 1.666 1.00 0.00 C HETATM 21 N3 UNL 1 -8.820 -3.720 2.801 1.00 0.00 N HETATM 22 C17 UNL 1 -8.051 -3.931 3.869 1.00 0.00 C HETATM 23 C18 UNL 1 -8.239 -4.008 5.221 1.00 0.00 C HETATM 24 C19 UNL 1 -7.191 -4.249 6.085 1.00 0.00 C HETATM 25 C20 UNL 1 -5.913 -4.422 5.599 1.00 0.00 C HETATM 26 C21 UNL 1 -5.698 -4.348 4.231 1.00 0.00 C HETATM 27 C22 UNL 1 -6.757 -4.105 3.377 1.00 0.00 C HETATM 28 N4 UNL 1 -3.677 -2.978 0.269 1.00 0.00 N HETATM 29 C23 UNL 1 -3.224 -4.005 -0.559 1.00 0.00 C HETATM 30 O3 UNL 1 -3.151 -3.740 -1.834 1.00 0.00 O HETATM 31 C24 UNL 1 -2.797 -5.381 -0.242 1.00 0.00 C HETATM 32 N5 UNL 1 -1.667 -5.435 0.685 1.00 0.00 N HETATM 33 C25 UNL 1 -1.828 -4.769 1.961 1.00 0.00 C HETATM 34 C26 UNL 1 -0.455 -6.099 0.390 1.00 0.00 C HETATM 35 O4 UNL 1 0.321 -6.354 1.377 1.00 0.00 O HETATM 36 C27 UNL 1 -0.044 -6.509 -0.979 1.00 0.00 C HETATM 37 C28 UNL 1 1.094 -7.464 -0.874 1.00 0.00 C HETATM 38 C29 UNL 1 0.570 -8.654 -0.049 1.00 0.00 C HETATM 39 C30 UNL 1 1.572 -8.040 -2.163 1.00 0.00 C HETATM 40 C31 UNL 1 2.739 -8.996 -1.865 1.00 0.00 C HETATM 41 N6 UNL 1 0.114 -5.415 -1.905 1.00 0.00 N HETATM 42 C32 UNL 1 -0.452 -5.690 -3.265 1.00 0.00 C HETATM 43 C33 UNL 1 0.666 -4.159 -1.730 1.00 0.00 C HETATM 44 O5 UNL 1 -0.117 -3.172 -2.057 1.00 0.00 O HETATM 45 C34 UNL 1 2.008 -3.734 -1.230 1.00 0.00 C HETATM 46 C35 UNL 1 3.128 -4.466 -1.886 1.00 0.00 C HETATM 47 C36 UNL 1 3.086 -4.226 -3.411 1.00 0.00 C HETATM 48 C37 UNL 1 4.507 -4.054 -1.440 1.00 0.00 C HETATM 49 N7 UNL 1 2.043 -3.655 0.197 1.00 0.00 N HETATM 50 C38 UNL 1 3.131 -3.409 1.066 1.00 0.00 C HETATM 51 O6 UNL 1 3.440 -4.317 1.925 1.00 0.00 O HETATM 52 C39 UNL 1 3.969 -2.183 1.095 1.00 0.00 C HETATM 53 N8 UNL 1 5.362 -2.490 1.333 1.00 0.00 N HETATM 54 C40 UNL 1 5.693 -3.581 2.252 1.00 0.00 C HETATM 55 C41 UNL 1 6.444 -1.817 0.730 1.00 0.00 C HETATM 56 O7 UNL 1 7.401 -2.539 0.241 1.00 0.00 O HETATM 57 C42 UNL 1 6.670 -0.370 0.560 1.00 0.00 C HETATM 58 C43 UNL 1 8.013 -0.059 1.164 1.00 0.00 C HETATM 59 C44 UNL 1 8.421 1.372 1.108 1.00 0.00 C HETATM 60 C45 UNL 1 8.225 -0.562 2.554 1.00 0.00 C HETATM 61 C46 UNL 1 9.653 -0.132 2.941 1.00 0.00 C HETATM 62 N9 UNL 1 5.610 0.503 0.914 1.00 0.00 N HETATM 63 C47 UNL 1 5.256 0.659 2.320 1.00 0.00 C HETATM 64 C48 UNL 1 4.844 1.268 -0.025 1.00 0.00 C HETATM 65 O8 UNL 1 3.594 1.358 0.235 1.00 0.00 O HETATM 66 C49 UNL 1 5.352 1.939 -1.222 1.00 0.00 C HETATM 67 C50 UNL 1 4.643 1.485 -2.505 1.00 0.00 C HETATM 68 C51 UNL 1 5.176 2.189 -3.707 1.00 0.00 C HETATM 69 C52 UNL 1 4.917 -0.005 -2.732 1.00 0.00 C HETATM 70 N10 UNL 1 5.396 3.384 -1.140 1.00 0.00 N HETATM 71 C53 UNL 1 6.674 4.016 -1.547 1.00 0.00 C HETATM 72 C54 UNL 1 4.394 4.249 -0.711 1.00 0.00 C HETATM 73 O9 UNL 1 4.693 5.116 0.187 1.00 0.00 O HETATM 74 C55 UNL 1 2.974 4.327 -1.150 1.00 0.00 C HETATM 75 N11 UNL 1 2.584 5.694 -1.431 1.00 0.00 N HETATM 76 C56 UNL 1 3.239 6.273 -2.631 1.00 0.00 C HETATM 77 C57 UNL 1 1.682 6.492 -0.707 1.00 0.00 C HETATM 78 O10 UNL 1 1.164 7.473 -1.364 1.00 0.00 O HETATM 79 C58 UNL 1 1.265 6.342 0.709 1.00 0.00 C HETATM 80 C59 UNL 1 0.921 7.658 1.329 1.00 0.00 C HETATM 81 C60 UNL 1 0.448 7.633 2.737 1.00 0.00 C HETATM 82 C61 UNL 1 0.086 8.584 0.498 1.00 0.00 C HETATM 83 N12 UNL 1 0.538 5.172 1.084 1.00 0.00 N HETATM 84 C62 UNL 1 1.256 4.395 2.178 1.00 0.00 C HETATM 85 C63 UNL 1 -0.634 4.555 0.643 1.00 0.00 C HETATM 86 O11 UNL 1 -0.335 3.451 -0.066 1.00 0.00 O HETATM 87 C64 UNL 1 -2.084 4.703 0.691 1.00 0.00 C HETATM 88 C65 UNL 1 -2.750 5.335 1.835 1.00 0.00 C HETATM 89 C66 UNL 1 -2.397 4.526 3.097 1.00 0.00 C HETATM 90 C67 UNL 1 -2.832 6.769 2.045 1.00 0.00 C HETATM 91 N13 UNL 1 -2.720 4.896 -0.612 1.00 0.00 N HETATM 92 C68 UNL 1 -2.283 6.130 -1.292 1.00 0.00 C HETATM 93 C69 UNL 1 -3.635 4.110 -1.300 1.00 0.00 C HETATM 94 O12 UNL 1 -3.332 4.060 -2.593 1.00 0.00 O HETATM 95 H1 UNL 1 -7.220 4.776 -3.840 1.00 0.00 H HETATM 96 H2 UNL 1 -5.523 5.223 -3.726 1.00 0.00 H HETATM 97 H3 UNL 1 -6.112 3.506 -3.328 1.00 0.00 H HETATM 98 H4 UNL 1 -6.139 6.030 -1.620 1.00 0.00 H HETATM 99 H5 UNL 1 -7.657 5.139 -1.694 1.00 0.00 H HETATM 100 H6 UNL 1 -6.911 3.180 -0.902 1.00 0.00 H HETATM 101 H7 UNL 1 -6.228 3.769 1.407 1.00 0.00 H HETATM 102 H8 UNL 1 -7.540 4.665 0.645 1.00 0.00 H HETATM 103 H9 UNL 1 -5.973 5.498 0.765 1.00 0.00 H HETATM 104 H10 UNL 1 -5.006 2.669 -1.897 1.00 0.00 H HETATM 105 H11 UNL 1 -4.569 2.736 1.058 1.00 0.00 H HETATM 106 H12 UNL 1 -5.658 0.821 -1.636 1.00 0.00 H HETATM 107 H13 UNL 1 -3.293 -1.017 -1.692 1.00 0.00 H HETATM 108 H14 UNL 1 -5.342 -2.298 -2.466 1.00 0.00 H HETATM 109 H15 UNL 1 -5.760 -0.887 -3.590 1.00 0.00 H HETATM 110 H16 UNL 1 -4.284 -1.842 -3.800 1.00 0.00 H HETATM 111 H17 UNL 1 -4.441 1.001 -3.616 1.00 0.00 H HETATM 112 H18 UNL 1 -2.828 0.081 -3.744 1.00 0.00 H HETATM 113 H19 UNL 1 -3.122 1.326 -2.470 1.00 0.00 H HETATM 114 H20 UNL 1 -8.031 -0.802 -0.118 1.00 0.00 H HETATM 115 H21 UNL 1 -7.440 -1.676 -1.627 1.00 0.00 H HETATM 116 H22 UNL 1 -7.477 0.096 -1.534 1.00 0.00 H HETATM 117 H23 UNL 1 -4.567 -2.693 2.162 1.00 0.00 H HETATM 118 H24 UNL 1 -5.056 -4.939 1.406 1.00 0.00 H HETATM 119 H25 UNL 1 -6.068 -4.337 0.063 1.00 0.00 H HETATM 120 H26 UNL 1 -8.438 -3.614 0.648 1.00 0.00 H HETATM 121 H27 UNL 1 -9.846 -3.554 2.824 1.00 0.00 H HETATM 122 H28 UNL 1 -9.251 -3.865 5.595 1.00 0.00 H HETATM 123 H29 UNL 1 -7.328 -4.313 7.165 1.00 0.00 H HETATM 124 H30 UNL 1 -5.071 -4.618 6.266 1.00 0.00 H HETATM 125 H31 UNL 1 -4.680 -4.486 3.852 1.00 0.00 H HETATM 126 H32 UNL 1 -2.992 -2.122 0.329 1.00 0.00 H HETATM 127 H33 UNL 1 -2.481 -5.887 -1.203 1.00 0.00 H HETATM 128 H34 UNL 1 -3.555 -6.041 0.167 1.00 0.00 H HETATM 129 H35 UNL 1 -2.673 -5.266 2.504 1.00 0.00 H HETATM 130 H36 UNL 1 -2.084 -3.714 1.868 1.00 0.00 H HETATM 131 H37 UNL 1 -0.933 -4.931 2.618 1.00 0.00 H HETATM 132 H38 UNL 1 -0.925 -7.164 -1.305 1.00 0.00 H HETATM 133 H39 UNL 1 1.952 -7.086 -0.294 1.00 0.00 H HETATM 134 H40 UNL 1 0.501 -9.577 -0.668 1.00 0.00 H HETATM 135 H41 UNL 1 -0.437 -8.456 0.371 1.00 0.00 H HETATM 136 H42 UNL 1 1.224 -8.875 0.812 1.00 0.00 H HETATM 137 H43 UNL 1 1.977 -7.328 -2.898 1.00 0.00 H HETATM 138 H44 UNL 1 0.806 -8.690 -2.654 1.00 0.00 H HETATM 139 H45 UNL 1 2.723 -9.272 -0.789 1.00 0.00 H HETATM 140 H46 UNL 1 2.690 -9.908 -2.457 1.00 0.00 H HETATM 141 H47 UNL 1 3.703 -8.498 -2.031 1.00 0.00 H HETATM 142 H48 UNL 1 -0.925 -4.760 -3.619 1.00 0.00 H HETATM 143 H49 UNL 1 0.342 -6.005 -3.958 1.00 0.00 H HETATM 144 H50 UNL 1 -1.214 -6.465 -3.232 1.00 0.00 H HETATM 145 H51 UNL 1 2.169 -2.649 -1.570 1.00 0.00 H HETATM 146 H52 UNL 1 3.004 -5.552 -1.754 1.00 0.00 H HETATM 147 H53 UNL 1 3.552 -5.113 -3.869 1.00 0.00 H HETATM 148 H54 UNL 1 2.031 -4.184 -3.739 1.00 0.00 H HETATM 149 H55 UNL 1 3.679 -3.338 -3.663 1.00 0.00 H HETATM 150 H56 UNL 1 4.666 -2.989 -1.567 1.00 0.00 H HETATM 151 H57 UNL 1 5.203 -4.587 -2.169 1.00 0.00 H HETATM 152 H58 UNL 1 4.754 -4.488 -0.470 1.00 0.00 H HETATM 153 H59 UNL 1 1.113 -3.800 0.739 1.00 0.00 H HETATM 154 H60 UNL 1 3.831 -1.568 0.174 1.00 0.00 H HETATM 155 H61 UNL 1 3.528 -1.566 1.910 1.00 0.00 H HETATM 156 H62 UNL 1 6.768 -3.524 2.598 1.00 0.00 H HETATM 157 H63 UNL 1 5.654 -4.579 1.754 1.00 0.00 H HETATM 158 H64 UNL 1 5.116 -3.520 3.194 1.00 0.00 H HETATM 159 H65 UNL 1 6.848 -0.259 -0.566 1.00 0.00 H HETATM 160 H66 UNL 1 8.755 -0.625 0.511 1.00 0.00 H HETATM 161 H67 UNL 1 8.336 1.857 2.128 1.00 0.00 H HETATM 162 H68 UNL 1 9.528 1.416 0.911 1.00 0.00 H HETATM 163 H69 UNL 1 7.952 1.987 0.345 1.00 0.00 H HETATM 164 H70 UNL 1 8.222 -1.646 2.659 1.00 0.00 H HETATM 165 H71 UNL 1 7.578 -0.076 3.307 1.00 0.00 H HETATM 166 H72 UNL 1 9.614 0.876 3.370 1.00 0.00 H HETATM 167 H73 UNL 1 10.282 -0.108 2.029 1.00 0.00 H HETATM 168 H74 UNL 1 10.089 -0.872 3.648 1.00 0.00 H HETATM 169 H75 UNL 1 5.818 1.471 2.801 1.00 0.00 H HETATM 170 H76 UNL 1 5.294 -0.311 2.858 1.00 0.00 H HETATM 171 H77 UNL 1 4.187 0.958 2.359 1.00 0.00 H HETATM 172 H78 UNL 1 6.402 1.530 -1.367 1.00 0.00 H HETATM 173 H79 UNL 1 3.558 1.563 -2.372 1.00 0.00 H HETATM 174 H80 UNL 1 6.269 2.414 -3.605 1.00 0.00 H HETATM 175 H81 UNL 1 5.076 1.530 -4.597 1.00 0.00 H HETATM 176 H82 UNL 1 4.686 3.148 -3.930 1.00 0.00 H HETATM 177 H83 UNL 1 4.667 -0.613 -1.862 1.00 0.00 H HETATM 178 H84 UNL 1 6.027 -0.099 -2.889 1.00 0.00 H HETATM 179 H85 UNL 1 4.474 -0.343 -3.685 1.00 0.00 H HETATM 180 H86 UNL 1 7.491 3.283 -1.587 1.00 0.00 H HETATM 181 H87 UNL 1 6.921 4.770 -0.764 1.00 0.00 H HETATM 182 H88 UNL 1 6.615 4.515 -2.510 1.00 0.00 H HETATM 183 H89 UNL 1 2.342 3.871 -0.368 1.00 0.00 H HETATM 184 H90 UNL 1 2.818 3.793 -2.133 1.00 0.00 H HETATM 185 H91 UNL 1 4.327 6.346 -2.370 1.00 0.00 H HETATM 186 H92 UNL 1 3.085 5.648 -3.510 1.00 0.00 H HETATM 187 H93 UNL 1 2.879 7.306 -2.799 1.00 0.00 H HETATM 188 H94 UNL 1 2.356 6.178 1.177 1.00 0.00 H HETATM 189 H95 UNL 1 1.923 8.279 1.423 1.00 0.00 H HETATM 190 H96 UNL 1 -0.090 6.696 2.936 1.00 0.00 H HETATM 191 H97 UNL 1 1.286 7.665 3.484 1.00 0.00 H HETATM 192 H98 UNL 1 -0.294 8.444 2.953 1.00 0.00 H HETATM 193 H99 UNL 1 -0.669 8.128 -0.130 1.00 0.00 H HETATM 194 HA0 UNL 1 0.698 9.352 -0.062 1.00 0.00 H HETATM 195 HA1 UNL 1 -0.493 9.235 1.225 1.00 0.00 H HETATM 196 HA2 UNL 1 1.305 3.325 1.901 1.00 0.00 H HETATM 197 HA3 UNL 1 0.854 4.610 3.165 1.00 0.00 H HETATM 198 HA4 UNL 1 2.324 4.710 2.213 1.00 0.00 H HETATM 199 HA5 UNL 1 -2.418 3.583 0.901 1.00 0.00 H HETATM 200 HA6 UNL 1 -3.859 5.009 1.713 1.00 0.00 H HETATM 201 HA7 UNL 1 -3.254 4.575 3.823 1.00 0.00 H HETATM 202 HA8 UNL 1 -2.293 3.452 2.854 1.00 0.00 H HETATM 203 HA9 UNL 1 -1.464 4.875 3.544 1.00 0.00 H HETATM 204 HB0 UNL 1 -2.422 6.984 3.086 1.00 0.00 H HETATM 205 HB1 UNL 1 -3.905 7.150 2.181 1.00 0.00 H HETATM 206 HB2 UNL 1 -2.321 7.458 1.394 1.00 0.00 H HETATM 207 HB3 UNL 1 -2.737 7.030 -0.902 1.00 0.00 H HETATM 208 HB4 UNL 1 -2.519 6.117 -2.386 1.00 0.00 H HETATM 209 HB5 UNL 1 -1.152 6.127 -1.300 1.00 0.00 H CONECT 1 2 95 96 97 CONECT 2 3 98 99 CONECT 3 4 5 100 CONECT 4 101 102 103 CONECT 5 6 93 104 CONECT 6 7 105 CONECT 7 8 8 9 CONECT 9 10 13 106 CONECT 10 11 12 107 CONECT 11 108 109 110 CONECT 12 111 112 113 CONECT 13 14 15 CONECT 14 114 115 116 CONECT 15 16 16 17 CONECT 17 18 28 117 CONECT 18 19 118 119 CONECT 19 20 20 27 CONECT 20 21 120 CONECT 21 22 121 CONECT 22 23 23 27 CONECT 23 24 122 CONECT 24 25 25 123 CONECT 25 26 124 CONECT 26 27 27 125 CONECT 28 29 126 CONECT 29 30 30 31 CONECT 31 32 127 128 CONECT 32 33 34 CONECT 33 129 130 131 CONECT 34 35 35 36 CONECT 36 37 41 132 CONECT 37 38 39 133 CONECT 38 134 135 136 CONECT 39 40 137 138 CONECT 40 139 140 141 CONECT 41 42 43 CONECT 42 142 143 144 CONECT 43 44 44 45 CONECT 45 46 49 145 CONECT 46 47 48 146 CONECT 47 147 148 149 CONECT 48 150 151 152 CONECT 49 50 153 CONECT 50 51 51 52 CONECT 52 53 154 155 CONECT 53 54 55 CONECT 54 156 157 158 CONECT 55 56 56 57 CONECT 57 58 62 159 CONECT 58 59 60 160 CONECT 59 161 162 163 CONECT 60 61 164 165 CONECT 61 166 167 168 CONECT 62 63 64 CONECT 63 169 170 171 CONECT 64 65 65 66 CONECT 66 67 70 172 CONECT 67 68 69 173 CONECT 68 174 175 176 CONECT 69 177 178 179 CONECT 70 71 72 CONECT 71 180 181 182 CONECT 72 73 73 74 CONECT 74 75 183 184 CONECT 75 76 77 CONECT 76 185 186 187 CONECT 77 78 78 79 CONECT 79 80 83 188 CONECT 80 81 82 189 CONECT 81 190 191 192 CONECT 82 193 194 195 CONECT 83 84 85 CONECT 84 196 197 198 CONECT 85 86 86 87 CONECT 87 88 91 199 CONECT 88 89 90 200 CONECT 89 201 202 203 CONECT 90 204 205 206 CONECT 91 92 93 CONECT 92 207 208 209 CONECT 93 94 94 END SMILES for HMDB0031915 (Omphalotin A)CCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)C INCHI for HMDB0031915 (Omphalotin A)InChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86) 3D Structure for HMDB0031915 (Omphalotin A) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C69H115N13O12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1318.7313 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1317.878816209 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 9,21,30-tris(butan-2-yl)-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,28,31,34-nonamethyl-3,6,12,24,33-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 15-(1H-indol-3-ylmethyl)-3,6,12,24,33-pentaisopropyl-1,4,7,13,19,22,28,31,34-nonamethyl-9,21,30-tris(sec-butyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 186511-50-2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C(CC2=CNC3=C2C=CC=C3)NC(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RPRXGEAIZUOLRT-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
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| 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 Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| 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 | FDB008603 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00026880 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 19706660 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 23590061 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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