Showing metabocard for Omphalotin D (HMDB0032101)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:47:51 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:53:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0032101 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Omphalotin D | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Omphalotin D 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 very few articles have been published on Omphalotin D. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0032101 (Omphalotin D)
Mrv0541 05061306212D
104107 0 0 0 0 999 V2000
5.5477 -2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2145 -1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3942 -1.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7014 -1.2185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8131 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2408 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0873 -0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3945 0.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6003 -0.7748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 0.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 -1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6539 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1409 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5268 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6006 1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 2.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2673 2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0875 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1437 2.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3947 2.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5221 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3686 4.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 1.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6756 2.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5219 0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3421 0.8681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2147 0.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5479 -0.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.3684 1.8003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4331 0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 -1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 -2.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5 7 1 0 0 0 0
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10 13 2 0 0 0 0
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12 14 1 0 0 0 0
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92100 1 0 0 0 0
92101 1 0 0 0 0
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98 99 1 0 0 0 0
102103 1 0 0 0 0
102104 2 0 0 0 0
M END
3D MOL for HMDB0032101 (Omphalotin D)HMDB0032101
RDKit 3D
Omphalotin D
223226 0 0 0 0 0 0 0 0999 V2000
-9.4114 3.2607 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9862 3.1301 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9569 3.2810 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1321 4.6657 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6157 2.9614 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 1.6352 -0.7048 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0722 0.4796 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.0928 -0.3587 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0142 -0.3029 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6197 -0.3234 2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0922 -2.5679 1.4828 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1592 -5.1751 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5104 -4.7256 -0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9346 -7.3585 2.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1163 -9.6902 2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2361 -10.6151 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1419 -9.2224 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9009 -6.7089 -2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1949 -4.6606 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 -4.9054 0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3852 -6.9946 -2.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0614 -5.9776 -3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5980 -5.8060 -2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0829 -3.8470 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3912 -4.4743 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 -7.4267 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1712 -6.8273 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9600 -6.4619 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9631 -4.2546 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1622 -6.0507 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0157 -5.1222 3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 -5.3855 3.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 -6.7159 2.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3936 -7.8924 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 -7.1146 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6879 -7.4881 -2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8392 -4.5825 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0526 -7.0222 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5964 -8.2652 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7722 -7.3735 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4028 -6.8688 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 -5.8062 1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6825 -5.4763 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4962 -7.1259 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7155 -5.0196 -2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9256 -1.7654 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7617 -4.1312 3.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8128 -4.5462 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0752 -2.9892 2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7241 -1.4083 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7572 -2.6878 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0930 -1.1403 -2.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0934 1.8555 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8599 2.6323 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 0.4695 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1695 1.4657 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1540 0.0108 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4323 0.0847 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2624 3.0289 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1936 1.8840 1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0050 1.5475 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7018 1.8024 5.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0131 0.1150 5.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3745 1.3480 5.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5596 1.2039 -2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7955 2.2032 -3.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9213 2.9281 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6771 3.8670 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9242 4.7489 -3.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 3.9282 -3.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4624 5.4622 -4.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3692 5.6783 -2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2505 6.8462 -3.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1168 7.1937 -1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2719 6.4510 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8703 5.0275 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9216 6.4714 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 6.4462 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4795 4.2468 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 3.2358 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6405 3.4216 3.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4664 5.0558 2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 3.5685 2.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2071 5.5560 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9457 7.1584 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6628 7.4561 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9636 6.8842 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 5.7123 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4295 8.0956 1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8663 6.9370 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1180 8.3322 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 3.4710 -2.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3217 2.6177 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 3.4834 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 5.5663 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8331 7.2628 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7408 7.9458 -1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0164 7.4699 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 8.8918 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8418 7.5223 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9018 8.4261 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3219 6.7021 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 4.0831 2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6076 4.7511 3.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 5.8292 2.6046 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 1 0
19 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 2 0
35 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
37 42 1 0
42 43 1 0
42 44 1 0
44 45 2 0
44 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
46 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
55 57 2 0
53 58 1 0
58 59 1 0
58 60 1 0
60 61 2 0
60 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
68 70 2 0
62 71 1 0
71 72 1 0
71 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
76 79 1 0
75 80 1 0
80 81 1 0
80 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
85 87 1 0
87 88 2 0
87 89 1 0
89 90 1 0
90 91 1 0
90 92 1 0
89 93 1 0
93 94 1 0
93 95 1 0
95 96 2 0
95 97 1 0
97 98 1 0
98 99 1 0
98100 1 0
97101 1 0
101102 1 0
101103 1 0
103104 2 0
103 5 1 0
29 17 1 0
28 19 1 0
26 21 1 0
1105 1 0
1106 1 0
1107 1 0
2108 1 0
2109 1 0
3110 1 0
4111 1 0
4112 1 0
4113 1 0
5114 1 0
6115 1 0
9116 1 0
10117 1 0
11118 1 0
11119 1 0
11120 1 0
12121 1 0
12122 1 0
12123 1 0
14124 1 0
14125 1 0
14126 1 0
17127 1 0
18128 1 0
18129 1 0
20130 1 0
22131 1 0
23132 1 0
24133 1 0
25134 1 0
27135 1 0
28136 1 0
32137 1 0
32138 1 0
34139 1 0
34140 1 0
34141 1 0
37142 1 0
38143 1 0
39144 1 0
39145 1 0
39146 1 0
40147 1 0
40148 1 0
41149 1 0
41150 1 0
41151 1 0
43152 1 0
43153 1 0
43154 1 0
46155 1 0
47156 1 0
48157 1 0
48158 1 0
48159 1 0
49160 1 0
49161 1 0
49162 1 0
50163 1 0
53164 1 0
56165 1 0
56166 1 0
56167 1 0
59168 1 0
59169 1 0
59170 1 0
62171 1 0
63172 1 0
64173 1 0
64174 1 0
64175 1 0
65176 1 0
66177 1 0
66178 1 0
66179 1 0
69180 1 0
69181 1 0
69182 1 0
72183 1 0
72184 1 0
72185 1 0
75186 1 0
77187 1 0
77188 1 0
77189 1 0
78190 1 0
78191 1 0
78192 1 0
79193 1 0
81194 1 0
81195 1 0
81196 1 0
84197 1 0
84198 1 0
86199 1 0
86200 1 0
86201 1 0
89202 1 0
90203 1 0
91204 1 0
91205 1 0
91206 1 0
92207 1 0
92208 1 0
92209 1 0
94210 1 0
94211 1 0
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97213 1 0
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99215 1 0
99216 1 0
99217 1 0
100218 1 0
100219 1 0
100220 1 0
102221 1 0
102222 1 0
102223 1 0
M END
3D SDF for HMDB0032101 (Omphalotin D)
Mrv0541 05061306212D
104107 0 0 0 0 999 V2000
5.5477 -2.6392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2145 -1.8845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3942 -1.7957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7014 -1.2185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0610 -1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8131 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2408 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7538 -1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0873 -0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3945 0.4683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6003 -0.7748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 0.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7801 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2932 -1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 -1.4408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5270 -1.2633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 -2.1067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0140 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8342 -1.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6807 -2.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1677 -3.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1395 -2.7727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1675 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 -2.5065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 -2.9212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1414 -2.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8081 -3.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6283 -3.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8826 -4.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 -3.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6547 -4.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4486 -2.9950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2951 -3.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 -3.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7818 -2.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6020 -2.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9353 -1.3968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0890 -2.8175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4483 -0.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9312 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7166 -0.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7191 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5004 -0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9874 -0.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5045 -1.3920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8337 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6539 0.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1409 0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8076 -0.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 -0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1412 -0.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2949 -1.5743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 -0.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4744 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 0.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6542 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 1.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4619 1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6600 1.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0138 0.3348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6383 2.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6803 1.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0135 2.5989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7066 0.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3733 0.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 1.5780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6006 1.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 2.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2673 2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3418 3.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3441 2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0875 2.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 2.0665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1437 2.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3947 2.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 1.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 3.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 4.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2412 3.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2149 2.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 1.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7019 3.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5221 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3686 4.0643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 2.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 1.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6756 2.3775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5219 0.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3421 0.8681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2147 0.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5479 -0.3751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7141 0.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3684 1.8003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6106 1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4331 0.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9336 -1.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4206 -0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 -2.2842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 94 1 0 0 0 0
11 95 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17102 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 34 1 0 0 0 0
30 35 2 0 0 0 0
32 33 1 0 0 0 0
34 36 1 0 0 0 0
34 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
39 41 1 0 0 0 0
39 44 1 0 0 0 0
41 42 1 0 0 0 0
41 52 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 97 1 0 0 0 0
44 47 1 0 0 0 0
45 46 2 0 0 0 0
45 48 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
53 55 1 0 0 0 0
53 56 1 0 0 0 0
55 57 1 0 0 0 0
55 58 1 0 0 0 0
57 61 2 0 0 0 0
57 62 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 68 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
68 69 2 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
71 73 1 0 0 0 0
71 76 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
76 77 1 0 0 0 0
76 78 2 0 0 0 0
77 79 1 0 0 0 0
77 80 1 0 0 0 0
79 81 1 0 0 0 0
79 84 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
84 85 2 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
87 89 1 0 0 0 0
89 91 2 0 0 0 0
89 98 1 0 0 0 0
90 92 1 0 0 0 0
90 95 1 0 0 0 0
90 98 1 0 0 0 0
92 93 1 0 0 0 0
92100 1 0 0 0 0
92101 1 0 0 0 0
95 96 2 0 0 0 0
98 99 1 0 0 0 0
102103 1 0 0 0 0
102104 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032101
> <DATABASE_NAME>
hmdb
> <SMILES>
CCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C2CC3(O)C(NC4=C3C=CC=C4)N2C(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)C(OC(C)=O)N(C)C(=O)C(C(C)C(C)OC(C)=O)N(C)C(=O)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)O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C73H119N13O18/c1-28-41(11)53-64(95)81(23)56(40(9)10)67(98)82(24)55(39(7)8)65(96)77(19)35-50(89)79(21)59(72(17,18)101)69(100)84(26)58(43(13)44(14)103-45(15)87)68(99)85(27)70(104-46(16)88)61(92)75-52(37(3)4)63(94)83(25)57(42(12)29-2)66(97)78(20)36-51(90)86-49(62(93)80(22)54(38(5)6)60(91)76-53)34-73(102)47-32-30-31-33-48(47)74-71(73)86/h30-33,37-44,49,52-59,70-71,74,101-102H,28-29,34-36H2,1-27H3,(H,75,92)(H,76,91)
> <INCHI_KEY>
LZXREDXOPNVYFH-UHFFFAOYSA-N
> <FORMULA>
C73H119N13O18
> <MOLECULAR_WEIGHT>
1466.8023
> <EXACT_MASS>
1465.879604069
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
153.3993669791596
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[25-(acetyloxy)-7,31-bis(butan-2-yl)-45-hydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetrakis(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecaazatetracyclo[34.10.0.0³⁷,⁴⁵.0³⁹,⁴⁴]hexatetraconta-39(44),40,42-trien-22-yl]butan-2-yl acetate
> <ALOGPS_LOGP>
4.38
> <JCHEM_LOGP>
0.6357148203333334
> <ALOGPS_LOGS>
-5.11
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.39412413020463
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.706248323793101
> <JCHEM_PKA_STRONGEST_BASIC>
0.5816268524862606
> <JCHEM_POLAR_SURFACE_AREA>
366.39000000000004
> <JCHEM_REFRACTIVITY>
383.15100000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[25-(acetyloxy)-45-hydroxy-19-(2-hydroxypropan-2-yl)-4,10,13,28-tetraisopropyl-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-7,31-bis(sec-butyl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecaazatetracyclo[34.10.0.0³⁷,⁴⁵.0³⁹,⁴⁴]hexatetraconta-39(44),40,42-trien-22-yl]butan-2-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0032101 (Omphalotin D)HMDB0032101
RDKit 3D
Omphalotin D
223226 0 0 0 0 0 0 0 0999 V2000
-9.4114 3.2607 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9862 3.1301 -0.7686 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8632 -1.6051 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3185 0.2558 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1348 0.4922 -2.9857 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.0830 1.5734 0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8098 0.8147 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4826 1.9671 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8602 1.5497 2.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8232 0.6282 3.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.7805 3.9213 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3032 4.0721 2.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
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62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
68 69 1 0
68 70 2 0
62 71 1 0
71 72 1 0
71 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
76 79 1 0
75 80 1 0
80 81 1 0
80 82 1 0
82 83 2 0
82 84 1 0
84 85 1 0
85 86 1 0
85 87 1 0
87 88 2 0
87 89 1 0
89 90 1 0
90 91 1 0
90 92 1 0
89 93 1 0
93 94 1 0
93 95 1 0
95 96 2 0
95 97 1 0
97 98 1 0
98 99 1 0
98100 1 0
97101 1 0
101102 1 0
101103 1 0
103104 2 0
103 5 1 0
29 17 1 0
28 19 1 0
26 21 1 0
1105 1 0
1106 1 0
1107 1 0
2108 1 0
2109 1 0
3110 1 0
4111 1 0
4112 1 0
4113 1 0
5114 1 0
6115 1 0
9116 1 0
10117 1 0
11118 1 0
11119 1 0
11120 1 0
12121 1 0
12122 1 0
12123 1 0
14124 1 0
14125 1 0
14126 1 0
17127 1 0
18128 1 0
18129 1 0
20130 1 0
22131 1 0
23132 1 0
24133 1 0
25134 1 0
27135 1 0
28136 1 0
32137 1 0
32138 1 0
34139 1 0
34140 1 0
34141 1 0
37142 1 0
38143 1 0
39144 1 0
39145 1 0
39146 1 0
40147 1 0
40148 1 0
41149 1 0
41150 1 0
41151 1 0
43152 1 0
43153 1 0
43154 1 0
46155 1 0
47156 1 0
48157 1 0
48158 1 0
48159 1 0
49160 1 0
49161 1 0
49162 1 0
50163 1 0
53164 1 0
56165 1 0
56166 1 0
56167 1 0
59168 1 0
59169 1 0
59170 1 0
62171 1 0
63172 1 0
64173 1 0
64174 1 0
64175 1 0
65176 1 0
66177 1 0
66178 1 0
66179 1 0
69180 1 0
69181 1 0
69182 1 0
72183 1 0
72184 1 0
72185 1 0
75186 1 0
77187 1 0
77188 1 0
77189 1 0
78190 1 0
78191 1 0
78192 1 0
79193 1 0
81194 1 0
81195 1 0
81196 1 0
84197 1 0
84198 1 0
86199 1 0
86200 1 0
86201 1 0
89202 1 0
90203 1 0
91204 1 0
91205 1 0
91206 1 0
92207 1 0
92208 1 0
92209 1 0
94210 1 0
94211 1 0
94212 1 0
97213 1 0
98214 1 0
99215 1 0
99216 1 0
99217 1 0
100218 1 0
100219 1 0
100220 1 0
102221 1 0
102222 1 0
102223 1 0
M END
PDB for HMDB0032101 (Omphalotin D)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 10.356 -4.927 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.734 -3.518 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 8.203 -3.352 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 10.643 -2.275 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 7.581 -1.943 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 8.984 -1.305 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 6.049 -1.778 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 5.140 -3.021 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.427 -0.369 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.896 -0.203 0.000 0.00 0.00 C+0 HETATM 11 N UNK 0 6.336 0.874 0.000 0.00 0.00 N+0 HETATM 12 N UNK 0 2.987 -1.446 0.000 0.00 0.00 N+0 HETATM 13 O UNK 0 3.274 1.205 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 1.456 -1.281 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.212 0.038 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.547 -2.524 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 2.078 -2.689 0.000 0.00 0.00 O+0 HETATM 18 N UNK 0 -0.984 -2.358 0.000 0.00 0.00 N+0 HETATM 19 O UNK 0 1.169 -3.933 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -1.893 -3.601 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.424 -3.436 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.271 -5.010 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.180 -6.253 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.260 -5.176 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.046 -2.027 0.000 0.00 0.00 O+0 HETATM 26 N UNK 0 -4.333 -4.679 0.000 0.00 0.00 N+0 HETATM 27 C UNK 0 -3.002 -5.453 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.864 -4.513 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.242 -5.922 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.773 -5.756 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -5.381 -7.605 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.711 -6.088 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.089 -7.496 0.000 0.00 0.00 C+0 HETATM 34 N UNK 0 -8.304 -5.591 0.000 0.00 0.00 N+0 HETATM 35 O UNK 0 -6.151 -7.165 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -9.213 -6.834 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -8.926 -4.182 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -10.457 -4.016 0.000 0.00 0.00 C+0 HETATM 39 N UNK 0 -11.079 -2.607 0.000 0.00 0.00 N+0 HETATM 40 O UNK 0 -11.366 -5.259 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -10.170 -1.364 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -11.072 -0.116 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -12.538 -0.587 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -12.542 -2.127 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -14.001 -0.107 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -14.910 -1.350 0.000 0.00 0.00 C+0 HETATM 47 N UNK 0 -14.008 -2.598 0.000 0.00 0.00 N+0 HETATM 48 C UNK 0 -14.623 1.302 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -16.154 1.468 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -17.063 0.225 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -16.441 -1.184 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.639 -1.530 0.000 0.00 0.00 C+0 HETATM 53 N UNK 0 -7.730 -0.287 0.000 0.00 0.00 N+0 HETATM 54 O UNK 0 -8.017 -2.939 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -6.199 -0.452 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -8.352 1.122 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.290 0.791 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -6.821 0.956 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -7.962 1.990 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -6.462 2.474 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -4.965 2.296 0.000 0.00 0.00 O+0 HETATM 62 N UNK 0 -3.759 0.625 0.000 0.00 0.00 N+0 HETATM 63 C UNK 0 -2.850 1.868 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.472 3.277 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.058 4.685 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.003 3.443 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.625 4.851 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.319 1.702 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.697 0.294 0.000 0.00 0.00 O+0 HETATM 70 N UNK 0 -0.410 2.946 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 1.121 2.780 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.032 4.354 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 0.499 4.189 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 0.638 5.652 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.642 5.223 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 2.030 4.023 0.000 0.00 0.00 C+0 HETATM 77 N UNK 0 3.561 3.857 0.000 0.00 0.00 N+0 HETATM 78 O UNK 0 2.135 5.529 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 4.470 5.100 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 3.358 2.284 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 3.848 6.509 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 4.207 7.972 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 2.317 6.675 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 6.001 4.935 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 6.623 3.526 0.000 0.00 0.00 O+0 HETATM 86 N UNK 0 6.910 6.178 0.000 0.00 0.00 N+0 HETATM 87 C UNK 0 8.441 6.012 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 6.288 7.587 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 9.063 4.604 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 8.776 1.952 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 10.594 4.438 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 10.308 1.786 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 11.839 1.620 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 5.494 2.173 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 7.867 0.709 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 8.489 -0.700 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -12.533 0.953 0.000 0.00 0.00 O+0 HETATM 98 N UNK 0 8.154 3.361 0.000 0.00 0.00 N+0 HETATM 99 C UNK 0 6.818 2.650 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 10.473 3.317 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 10.142 0.255 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 3.609 -2.855 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 4.518 -1.612 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 4.232 -4.264 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 5 CONECT 4 2 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 10 11 CONECT 10 9 12 13 CONECT 11 9 94 95 CONECT 12 10 14 15 CONECT 13 10 CONECT 14 12 16 17 CONECT 15 12 CONECT 16 14 18 19 CONECT 17 14 102 CONECT 18 16 20 CONECT 19 16 CONECT 20 18 21 22 CONECT 21 20 25 26 CONECT 22 20 23 24 CONECT 23 22 CONECT 24 22 CONECT 25 21 CONECT 26 21 27 28 CONECT 27 26 CONECT 28 26 29 30 CONECT 29 28 31 32 CONECT 30 28 34 35 CONECT 31 29 CONECT 32 29 33 CONECT 33 32 CONECT 34 30 36 37 CONECT 35 30 CONECT 36 34 CONECT 37 34 38 CONECT 38 37 39 40 CONECT 39 38 41 44 CONECT 40 38 CONECT 41 39 42 52 CONECT 42 41 43 CONECT 43 42 44 45 97 CONECT 44 39 43 47 CONECT 45 43 46 48 CONECT 46 45 47 51 CONECT 47 44 46 CONECT 48 45 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 46 50 CONECT 52 41 53 54 CONECT 53 52 55 56 CONECT 54 52 CONECT 55 53 57 58 CONECT 56 53 CONECT 57 55 61 62 CONECT 58 55 59 60 CONECT 59 58 CONECT 60 58 CONECT 61 57 CONECT 62 57 63 CONECT 63 62 64 68 CONECT 64 63 65 66 CONECT 65 64 CONECT 66 64 67 CONECT 67 66 CONECT 68 63 69 70 CONECT 69 68 CONECT 70 68 71 72 CONECT 71 70 73 76 CONECT 72 70 CONECT 73 71 74 75 CONECT 74 73 CONECT 75 73 CONECT 76 71 77 78 CONECT 77 76 79 80 CONECT 78 76 CONECT 79 77 81 84 CONECT 80 77 CONECT 81 79 82 83 CONECT 82 81 CONECT 83 81 CONECT 84 79 85 86 CONECT 85 84 CONECT 86 84 87 88 CONECT 87 86 89 CONECT 88 86 CONECT 89 87 91 98 CONECT 90 92 95 98 CONECT 91 89 CONECT 92 90 93 100 101 CONECT 93 92 CONECT 94 11 CONECT 95 11 90 96 CONECT 96 95 CONECT 97 43 CONECT 98 89 90 99 CONECT 99 98 CONECT 100 92 CONECT 101 92 CONECT 102 17 103 104 CONECT 103 102 CONECT 104 102 MASTER 0 0 0 0 0 0 0 0 104 0 214 0 END 3D PDB for HMDB0032101 (Omphalotin D)COMPND HMDB0032101 HETATM 1 C1 UNL 1 -9.411 3.261 -0.277 1.00 0.00 C HETATM 2 C2 UNL 1 -7.986 3.130 -0.769 1.00 0.00 C HETATM 3 C3 UNL 1 -6.957 3.281 0.305 1.00 0.00 C HETATM 4 C4 UNL 1 -7.132 4.666 0.887 1.00 0.00 C HETATM 5 C5 UNL 1 -5.616 2.961 -0.207 1.00 0.00 C HETATM 6 N1 UNL 1 -5.379 1.635 -0.705 1.00 0.00 N HETATM 7 C6 UNL 1 -6.072 0.480 -0.953 1.00 0.00 C HETATM 8 O1 UNL 1 -6.277 0.251 -2.235 1.00 0.00 O HETATM 9 C7 UNL 1 -6.653 -0.595 -0.122 1.00 0.00 C HETATM 10 C8 UNL 1 -8.093 -0.359 0.189 1.00 0.00 C HETATM 11 C9 UNL 1 -9.014 -0.303 -1.005 1.00 0.00 C HETATM 12 C10 UNL 1 -8.686 -1.352 1.152 1.00 0.00 C HETATM 13 N2 UNL 1 -5.870 -1.098 0.957 1.00 0.00 N HETATM 14 C11 UNL 1 -5.620 -0.323 2.184 1.00 0.00 C HETATM 15 C12 UNL 1 -5.250 -2.421 0.962 1.00 0.00 C HETATM 16 O2 UNL 1 -4.092 -2.568 1.483 1.00 0.00 O HETATM 17 C13 UNL 1 -5.900 -3.578 0.402 1.00 0.00 C HETATM 18 C14 UNL 1 -6.123 -4.745 1.356 1.00 0.00 C HETATM 19 C15 UNL 1 -6.900 -5.632 0.362 1.00 0.00 C HETATM 20 O3 UNL 1 -8.263 -5.413 0.475 1.00 0.00 O HETATM 21 C16 UNL 1 -6.482 -7.010 0.571 1.00 0.00 C HETATM 22 C17 UNL 1 -6.530 -7.789 1.713 1.00 0.00 C HETATM 23 C18 UNL 1 -6.080 -9.085 1.694 1.00 0.00 C HETATM 24 C19 UNL 1 -5.581 -9.593 0.522 1.00 0.00 C HETATM 25 C20 UNL 1 -5.541 -8.793 -0.614 1.00 0.00 C HETATM 26 C21 UNL 1 -5.992 -7.477 -0.620 1.00 0.00 C HETATM 27 N3 UNL 1 -6.076 -6.443 -1.609 1.00 0.00 N HETATM 28 C22 UNL 1 -6.389 -5.211 -1.022 1.00 0.00 C HETATM 29 N4 UNL 1 -5.291 -4.286 -0.701 1.00 0.00 N HETATM 30 C23 UNL 1 -4.019 -4.056 -1.262 1.00 0.00 C HETATM 31 O4 UNL 1 -3.984 -3.591 -2.469 1.00 0.00 O HETATM 32 C24 UNL 1 -2.673 -4.269 -0.671 1.00 0.00 C HETATM 33 N5 UNL 1 -1.830 -4.960 -1.628 1.00 0.00 N HETATM 34 C25 UNL 1 -2.508 -5.961 -2.482 1.00 0.00 C HETATM 35 C26 UNL 1 -0.466 -4.795 -1.877 1.00 0.00 C HETATM 36 O5 UNL 1 -0.066 -4.495 -3.075 1.00 0.00 O HETATM 37 C27 UNL 1 0.700 -4.915 -0.929 1.00 0.00 C HETATM 38 C28 UNL 1 0.311 -5.277 0.455 1.00 0.00 C HETATM 39 C29 UNL 1 -0.395 -6.570 0.653 1.00 0.00 C HETATM 40 C30 UNL 1 1.473 -5.229 1.407 1.00 0.00 C HETATM 41 C31 UNL 1 0.964 -5.618 2.799 1.00 0.00 C HETATM 42 N6 UNL 1 1.691 -5.791 -1.531 1.00 0.00 N HETATM 43 C32 UNL 1 1.153 -7.121 -1.905 1.00 0.00 C HETATM 44 C33 UNL 1 3.026 -5.545 -1.840 1.00 0.00 C HETATM 45 O6 UNL 1 3.364 -5.676 -3.089 1.00 0.00 O HETATM 46 C34 UNL 1 4.147 -5.148 -0.928 1.00 0.00 C HETATM 47 C35 UNL 1 4.848 -6.441 -0.490 1.00 0.00 C HETATM 48 C36 UNL 1 5.408 -7.222 -1.628 1.00 0.00 C HETATM 49 C37 UNL 1 5.938 -6.181 0.488 1.00 0.00 C HETATM 50 N7 UNL 1 5.111 -4.405 -1.721 1.00 0.00 N HETATM 51 C38 UNL 1 5.339 -3.045 -1.799 1.00 0.00 C HETATM 52 O7 UNL 1 5.109 -2.415 -2.911 1.00 0.00 O HETATM 53 C39 UNL 1 5.851 -2.108 -0.720 1.00 0.00 C HETATM 54 O8 UNL 1 6.624 -2.750 0.228 1.00 0.00 O HETATM 55 C40 UNL 1 6.341 -3.011 1.531 1.00 0.00 C HETATM 56 C41 UNL 1 7.283 -3.711 2.460 1.00 0.00 C HETATM 57 O9 UNL 1 5.227 -2.636 1.955 1.00 0.00 O HETATM 58 N8 UNL 1 6.597 -1.066 -1.432 1.00 0.00 N HETATM 59 C42 UNL 1 7.863 -1.605 -2.004 1.00 0.00 C HETATM 60 C43 UNL 1 6.319 0.256 -1.683 1.00 0.00 C HETATM 61 O10 UNL 1 6.135 0.492 -2.986 1.00 0.00 O HETATM 62 C44 UNL 1 6.167 1.487 -0.941 1.00 0.00 C HETATM 63 C45 UNL 1 6.083 1.573 0.502 1.00 0.00 C HETATM 64 C46 UNL 1 4.810 0.815 0.978 1.00 0.00 C HETATM 65 C47 UNL 1 7.233 1.167 1.355 1.00 0.00 C HETATM 66 C48 UNL 1 8.483 1.967 1.087 1.00 0.00 C HETATM 67 O11 UNL 1 6.860 1.550 2.699 1.00 0.00 O HETATM 68 C49 UNL 1 6.823 0.628 3.721 1.00 0.00 C HETATM 69 C50 UNL 1 6.440 0.995 5.127 1.00 0.00 C HETATM 70 O12 UNL 1 7.111 -0.567 3.515 1.00 0.00 O HETATM 71 N9 UNL 1 6.988 2.534 -1.527 1.00 0.00 N HETATM 72 C51 UNL 1 8.120 2.156 -2.401 1.00 0.00 C HETATM 73 C52 UNL 1 6.780 3.921 -1.351 1.00 0.00 C HETATM 74 O13 UNL 1 7.760 4.709 -1.204 1.00 0.00 O HETATM 75 C53 UNL 1 5.438 4.589 -1.320 1.00 0.00 C HETATM 76 C54 UNL 1 5.514 5.638 -2.431 1.00 0.00 C HETATM 77 C55 UNL 1 5.832 4.895 -3.707 1.00 0.00 C HETATM 78 C56 UNL 1 4.215 6.363 -2.597 1.00 0.00 C HETATM 79 O14 UNL 1 6.558 6.534 -2.186 1.00 0.00 O HETATM 80 N10 UNL 1 5.197 5.210 -0.042 1.00 0.00 N HETATM 81 C57 UNL 1 6.293 5.806 0.725 1.00 0.00 C HETATM 82 C58 UNL 1 3.874 5.235 0.463 1.00 0.00 C HETATM 83 O15 UNL 1 3.552 6.167 1.257 1.00 0.00 O HETATM 84 C59 UNL 1 2.822 4.241 0.132 1.00 0.00 C HETATM 85 N11 UNL 1 1.777 4.230 1.140 1.00 0.00 N HETATM 86 C60 UNL 1 2.303 4.072 2.518 1.00 0.00 C HETATM 87 C61 UNL 1 0.405 4.323 0.995 1.00 0.00 C HETATM 88 O16 UNL 1 -0.250 3.272 1.433 1.00 0.00 O HETATM 89 C62 UNL 1 -0.511 5.320 0.466 1.00 0.00 C HETATM 90 C63 UNL 1 -0.029 6.622 -0.006 1.00 0.00 C HETATM 91 C64 UNL 1 0.945 6.632 -1.154 1.00 0.00 C HETATM 92 C65 UNL 1 0.432 7.542 1.115 1.00 0.00 C HETATM 93 N12 UNL 1 -1.417 4.723 -0.512 1.00 0.00 N HETATM 94 C66 UNL 1 -0.884 3.512 -1.171 1.00 0.00 C HETATM 95 C67 UNL 1 -2.682 5.168 -0.873 1.00 0.00 C HETATM 96 O17 UNL 1 -2.900 5.229 -2.143 1.00 0.00 O HETATM 97 C68 UNL 1 -3.811 5.579 -0.003 1.00 0.00 C HETATM 98 C69 UNL 1 -3.720 6.999 0.477 1.00 0.00 C HETATM 99 C70 UNL 1 -3.700 7.857 -0.808 1.00 0.00 C HETATM 100 C71 UNL 1 -5.007 7.415 1.165 1.00 0.00 C HETATM 101 N13 UNL 1 -4.056 4.609 1.049 1.00 0.00 N HETATM 102 C72 UNL 1 -3.765 4.894 2.455 1.00 0.00 C HETATM 103 C73 UNL 1 -4.572 3.312 0.791 1.00 0.00 C HETATM 104 O18 UNL 1 -4.083 2.372 1.491 1.00 0.00 O HETATM 105 H1 UNL 1 -9.639 2.676 0.613 1.00 0.00 H HETATM 106 H2 UNL 1 -10.068 2.871 -1.100 1.00 0.00 H HETATM 107 H3 UNL 1 -9.703 4.345 -0.195 1.00 0.00 H HETATM 108 H4 UNL 1 -7.826 3.987 -1.475 1.00 0.00 H HETATM 109 H5 UNL 1 -7.869 2.234 -1.386 1.00 0.00 H HETATM 110 H6 UNL 1 -7.132 2.606 1.198 1.00 0.00 H HETATM 111 H7 UNL 1 -7.006 5.470 0.173 1.00 0.00 H HETATM 112 H8 UNL 1 -6.591 4.703 1.823 1.00 0.00 H HETATM 113 H9 UNL 1 -8.227 4.708 1.182 1.00 0.00 H HETATM 114 H10 UNL 1 -5.417 3.721 -1.043 1.00 0.00 H HETATM 115 H11 UNL 1 -4.313 1.567 -0.969 1.00 0.00 H HETATM 116 H12 UNL 1 -6.744 -1.544 -0.799 1.00 0.00 H HETATM 117 H13 UNL 1 -8.226 0.636 0.677 1.00 0.00 H HETATM 118 H14 UNL 1 -8.545 0.016 -1.936 1.00 0.00 H HETATM 119 H15 UNL 1 -9.413 -1.337 -1.147 1.00 0.00 H HETATM 120 H16 UNL 1 -9.915 0.313 -0.763 1.00 0.00 H HETATM 121 H17 UNL 1 -9.592 -0.880 1.582 1.00 0.00 H HETATM 122 H18 UNL 1 -8.033 -1.629 1.979 1.00 0.00 H HETATM 123 H19 UNL 1 -9.036 -2.276 0.648 1.00 0.00 H HETATM 124 H20 UNL 1 -4.536 -0.227 2.399 1.00 0.00 H HETATM 125 H21 UNL 1 -6.125 0.665 2.123 1.00 0.00 H HETATM 126 H22 UNL 1 -6.067 -0.789 3.083 1.00 0.00 H HETATM 127 H23 UNL 1 -6.944 -3.337 0.050 1.00 0.00 H HETATM 128 H24 UNL 1 -6.738 -4.477 2.221 1.00 0.00 H HETATM 129 H25 UNL 1 -5.159 -5.175 1.619 1.00 0.00 H HETATM 130 H26 UNL 1 -8.510 -4.726 -0.199 1.00 0.00 H HETATM 131 H27 UNL 1 -6.935 -7.359 2.640 1.00 0.00 H HETATM 132 H28 UNL 1 -6.116 -9.690 2.579 1.00 0.00 H HETATM 133 H29 UNL 1 -5.236 -10.615 0.537 1.00 0.00 H HETATM 134 H30 UNL 1 -5.142 -9.222 -1.523 1.00 0.00 H HETATM 135 H31 UNL 1 -5.901 -6.709 -2.629 1.00 0.00 H HETATM 136 H32 UNL 1 -7.195 -4.661 -1.571 1.00 0.00 H HETATM 137 H33 UNL 1 -2.702 -4.905 0.250 1.00 0.00 H HETATM 138 H34 UNL 1 -2.215 -3.319 -0.324 1.00 0.00 H HETATM 139 H35 UNL 1 -2.385 -6.995 -2.100 1.00 0.00 H HETATM 140 H36 UNL 1 -2.061 -5.978 -3.502 1.00 0.00 H HETATM 141 H37 UNL 1 -3.598 -5.806 -2.527 1.00 0.00 H HETATM 142 H38 UNL 1 1.083 -3.847 -0.868 1.00 0.00 H HETATM 143 H39 UNL 1 -0.391 -4.474 0.811 1.00 0.00 H HETATM 144 H40 UNL 1 0.304 -7.427 0.893 1.00 0.00 H HETATM 145 H41 UNL 1 -1.171 -6.827 -0.066 1.00 0.00 H HETATM 146 H42 UNL 1 -0.960 -6.462 1.637 1.00 0.00 H HETATM 147 H43 UNL 1 1.963 -4.255 1.413 1.00 0.00 H HETATM 148 H44 UNL 1 2.162 -6.051 1.123 1.00 0.00 H HETATM 149 H45 UNL 1 0.016 -5.122 3.017 1.00 0.00 H HETATM 150 H46 UNL 1 1.771 -5.385 3.523 1.00 0.00 H HETATM 151 H47 UNL 1 0.796 -6.716 2.841 1.00 0.00 H HETATM 152 H48 UNL 1 1.394 -7.892 -1.151 1.00 0.00 H HETATM 153 H49 UNL 1 0.077 -7.115 -2.056 1.00 0.00 H HETATM 154 H50 UNL 1 1.688 -7.488 -2.836 1.00 0.00 H HETATM 155 H51 UNL 1 3.839 -4.583 -0.056 1.00 0.00 H HETATM 156 H52 UNL 1 4.053 -7.022 0.056 1.00 0.00 H HETATM 157 H53 UNL 1 5.596 -8.265 -1.220 1.00 0.00 H HETATM 158 H54 UNL 1 4.772 -7.373 -2.492 1.00 0.00 H HETATM 159 H55 UNL 1 6.403 -6.869 -1.956 1.00 0.00 H HETATM 160 H56 UNL 1 5.574 -5.806 1.450 1.00 0.00 H HETATM 161 H57 UNL 1 6.683 -5.476 0.065 1.00 0.00 H HETATM 162 H58 UNL 1 6.496 -7.126 0.675 1.00 0.00 H HETATM 163 H59 UNL 1 5.715 -5.020 -2.360 1.00 0.00 H HETATM 164 H60 UNL 1 4.926 -1.765 -0.243 1.00 0.00 H HETATM 165 H61 UNL 1 6.762 -4.131 3.337 1.00 0.00 H HETATM 166 H62 UNL 1 7.813 -4.546 1.945 1.00 0.00 H HETATM 167 H63 UNL 1 8.075 -2.989 2.766 1.00 0.00 H HETATM 168 H64 UNL 1 8.724 -1.408 -1.341 1.00 0.00 H HETATM 169 H65 UNL 1 7.757 -2.688 -2.246 1.00 0.00 H HETATM 170 H66 UNL 1 8.093 -1.140 -2.981 1.00 0.00 H HETATM 171 H67 UNL 1 5.093 1.856 -1.287 1.00 0.00 H HETATM 172 H68 UNL 1 5.860 2.632 0.784 1.00 0.00 H HETATM 173 H69 UNL 1 4.212 0.469 0.141 1.00 0.00 H HETATM 174 H70 UNL 1 4.169 1.466 1.605 1.00 0.00 H HETATM 175 H71 UNL 1 5.154 0.011 1.649 1.00 0.00 H HETATM 176 H72 UNL 1 7.432 0.085 1.402 1.00 0.00 H HETATM 177 H73 UNL 1 8.262 3.029 0.890 1.00 0.00 H HETATM 178 H74 UNL 1 9.194 1.884 1.960 1.00 0.00 H HETATM 179 H75 UNL 1 9.005 1.547 0.219 1.00 0.00 H HETATM 180 H76 UNL 1 5.702 1.802 5.163 1.00 0.00 H HETATM 181 H77 UNL 1 6.013 0.115 5.656 1.00 0.00 H HETATM 182 H78 UNL 1 7.375 1.348 5.621 1.00 0.00 H HETATM 183 H79 UNL 1 8.560 1.204 -2.111 1.00 0.00 H HETATM 184 H80 UNL 1 7.796 2.203 -3.467 1.00 0.00 H HETATM 185 H81 UNL 1 8.921 2.928 -2.297 1.00 0.00 H HETATM 186 H82 UNL 1 4.677 3.867 -1.603 1.00 0.00 H HETATM 187 H83 UNL 1 6.924 4.749 -3.846 1.00 0.00 H HETATM 188 H84 UNL 1 5.279 3.928 -3.691 1.00 0.00 H HETATM 189 H85 UNL 1 5.462 5.462 -4.584 1.00 0.00 H HETATM 190 H86 UNL 1 3.369 5.678 -2.584 1.00 0.00 H HETATM 191 H87 UNL 1 4.251 6.846 -3.616 1.00 0.00 H HETATM 192 H88 UNL 1 4.117 7.194 -1.854 1.00 0.00 H HETATM 193 H89 UNL 1 7.272 6.451 -2.858 1.00 0.00 H HETATM 194 H90 UNL 1 6.870 5.027 1.258 1.00 0.00 H HETATM 195 H91 UNL 1 6.922 6.471 0.114 1.00 0.00 H HETATM 196 H92 UNL 1 5.837 6.446 1.528 1.00 0.00 H HETATM 197 H93 UNL 1 2.480 4.247 -0.896 1.00 0.00 H HETATM 198 H94 UNL 1 3.361 3.236 0.230 1.00 0.00 H HETATM 199 H95 UNL 1 1.640 3.422 3.128 1.00 0.00 H HETATM 200 H96 UNL 1 2.466 5.056 2.999 1.00 0.00 H HETATM 201 H97 UNL 1 3.289 3.568 2.529 1.00 0.00 H HETATM 202 H98 UNL 1 -1.207 5.556 1.338 1.00 0.00 H HETATM 203 H99 UNL 1 -0.946 7.158 -0.407 1.00 0.00 H HETATM 204 HA0 UNL 1 0.663 7.456 -1.887 1.00 0.00 H HETATM 205 HA1 UNL 1 1.964 6.884 -0.864 1.00 0.00 H HETATM 206 HA2 UNL 1 0.820 5.712 -1.753 1.00 0.00 H HETATM 207 HA3 UNL 1 -0.429 8.096 1.578 1.00 0.00 H HETATM 208 HA4 UNL 1 0.866 6.937 1.944 1.00 0.00 H HETATM 209 HA5 UNL 1 1.118 8.332 0.748 1.00 0.00 H HETATM 210 HA6 UNL 1 -1.228 3.471 -2.216 1.00 0.00 H HETATM 211 HA7 UNL 1 -1.322 2.618 -0.647 1.00 0.00 H HETATM 212 HA8 UNL 1 0.215 3.483 -1.153 1.00 0.00 H HETATM 213 HA9 UNL 1 -4.767 5.566 -0.611 1.00 0.00 H HETATM 214 HB0 UNL 1 -2.833 7.263 1.042 1.00 0.00 H HETATM 215 HB1 UNL 1 -4.741 7.946 -1.177 1.00 0.00 H HETATM 216 HB2 UNL 1 -3.016 7.470 -1.558 1.00 0.00 H HETATM 217 HB3 UNL 1 -3.416 8.892 -0.484 1.00 0.00 H HETATM 218 HB4 UNL 1 -5.842 7.522 0.444 1.00 0.00 H HETATM 219 HB5 UNL 1 -4.902 8.426 1.624 1.00 0.00 H HETATM 220 HB6 UNL 1 -5.322 6.702 1.939 1.00 0.00 H HETATM 221 HB7 UNL 1 -3.026 4.083 2.742 1.00 0.00 H HETATM 222 HB8 UNL 1 -4.608 4.751 3.127 1.00 0.00 H HETATM 223 HB9 UNL 1 -3.210 5.829 2.605 1.00 0.00 H CONECT 1 2 105 106 107 CONECT 2 3 108 109 CONECT 3 4 5 110 CONECT 4 111 112 113 CONECT 5 6 103 114 CONECT 6 7 115 CONECT 7 8 8 9 CONECT 9 10 13 116 CONECT 10 11 12 117 CONECT 11 118 119 120 CONECT 12 121 122 123 CONECT 13 14 15 CONECT 14 124 125 126 CONECT 15 16 16 17 CONECT 17 18 29 127 CONECT 18 19 128 129 CONECT 19 20 21 28 CONECT 20 130 CONECT 21 22 22 26 CONECT 22 23 131 CONECT 23 24 24 132 CONECT 24 25 133 CONECT 25 26 26 134 CONECT 26 27 CONECT 27 28 135 CONECT 28 29 136 CONECT 29 30 CONECT 30 31 31 32 CONECT 32 33 137 138 CONECT 33 34 35 CONECT 34 139 140 141 CONECT 35 36 36 37 CONECT 37 38 42 142 CONECT 38 39 40 143 CONECT 39 144 145 146 CONECT 40 41 147 148 CONECT 41 149 150 151 CONECT 42 43 44 CONECT 43 152 153 154 CONECT 44 45 45 46 CONECT 46 47 50 155 CONECT 47 48 49 156 CONECT 48 157 158 159 CONECT 49 160 161 162 CONECT 50 51 163 CONECT 51 52 52 53 CONECT 53 54 58 164 CONECT 54 55 CONECT 55 56 57 57 CONECT 56 165 166 167 CONECT 58 59 60 CONECT 59 168 169 170 CONECT 60 61 61 62 CONECT 62 63 71 171 CONECT 63 64 65 172 CONECT 64 173 174 175 CONECT 65 66 67 176 CONECT 66 177 178 179 CONECT 67 68 CONECT 68 69 70 70 CONECT 69 180 181 182 CONECT 71 72 73 CONECT 72 183 184 185 CONECT 73 74 74 75 CONECT 75 76 80 186 CONECT 76 77 78 79 CONECT 77 187 188 189 CONECT 78 190 191 192 CONECT 79 193 CONECT 80 81 82 CONECT 81 194 195 196 CONECT 82 83 83 84 CONECT 84 85 197 198 CONECT 85 86 87 CONECT 86 199 200 201 CONECT 87 88 88 89 CONECT 89 90 93 202 CONECT 90 91 92 203 CONECT 91 204 205 206 CONECT 92 207 208 209 CONECT 93 94 95 CONECT 94 210 211 212 CONECT 95 96 96 97 CONECT 97 98 101 213 CONECT 98 99 100 214 CONECT 99 215 216 217 CONECT 100 218 219 220 CONECT 101 102 103 CONECT 102 221 222 223 CONECT 103 104 104 END SMILES for HMDB0032101 (Omphalotin D)CCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C2CC3(O)C(NC4=C3C=CC=C4)N2C(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)C(OC(C)=O)N(C)C(=O)C(C(C)C(C)OC(C)=O)N(C)C(=O)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)O)C(C)C INCHI for HMDB0032101 (Omphalotin D)InChI=1S/C73H119N13O18/c1-28-41(11)53-64(95)81(23)56(40(9)10)67(98)82(24)55(39(7)8)65(96)77(19)35-50(89)79(21)59(72(17,18)101)69(100)84(26)58(43(13)44(14)103-45(15)87)68(99)85(27)70(104-46(16)88)61(92)75-52(37(3)4)63(94)83(25)57(42(12)29-2)66(97)78(20)36-51(90)86-49(62(93)80(22)54(38(5)6)60(91)76-53)34-73(102)47-32-30-31-33-48(47)74-71(73)86/h30-33,37-44,49,52-59,70-71,74,101-102H,28-29,34-36H2,1-27H3,(H,75,92)(H,76,91) 3D Structure for HMDB0032101 (Omphalotin D) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C73H119N13O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1466.8023 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1465.879604069 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[25-(acetyloxy)-7,31-bis(butan-2-yl)-45-hydroxy-19-(2-hydroxypropan-2-yl)-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-4,10,13,28-tetrakis(propan-2-yl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecaazatetracyclo[34.10.0.0³⁷,⁴⁵.0³⁹,⁴⁴]hexatetraconta-39(44),40,42-trien-22-yl]butan-2-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[25-(acetyloxy)-45-hydroxy-19-(2-hydroxypropan-2-yl)-4,10,13,28-tetraisopropyl-3,9,12,15,18,21,24,30,33-nonamethyl-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-7,31-bis(sec-butyl)-3,6,9,12,15,18,21,24,27,30,33,36,38-tridecaazatetracyclo[34.10.0.0³⁷,⁴⁵.0³⁹,⁴⁴]hexatetraconta-39(44),40,42-trien-22-yl]butan-2-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(C(C)C)N(C)C(=O)C2CC3(O)C(NC4=C3C=CC=C4)N2C(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(NC(=O)C(OC(C)=O)N(C)C(=O)C(C(C)C(C)OC(C)=O)N(C)C(=O)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)O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H119N13O18/c1-28-41(11)53-64(95)81(23)56(40(9)10)67(98)82(24)55(39(7)8)65(96)77(19)35-50(89)79(21)59(72(17,18)101)69(100)84(26)58(43(13)44(14)103-45(15)87)68(99)85(27)70(104-46(16)88)61(92)75-52(37(3)4)63(94)83(25)57(42(12)29-2)66(97)78(20)36-51(90)86-49(62(93)80(22)54(38(5)6)60(91)76-53)34-73(102)47-32-30-31-33-48(47)74-71(73)86/h30-33,37-44,49,52-59,70-71,74,101-102H,28-29,34-36H2,1-27H3,(H,75,92)(H,76,91) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LZXREDXOPNVYFH-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 | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB008819 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 19051695 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 14284451 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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