Showing metabocard for Alatanin A (HMDB0041165)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 02:49:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0041165 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Alatanin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Alatanin A belongs to the class of organic compounds known as anthocyanidin 7-o-6-p-coumaroyl glycosides. These are anthocyanidin 7-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Alatanin A has been detected, but not quantified in, root vegetables. This could make alatanin a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Alatanin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0041165 (Alatanin A)
Mrv0541 02241207482D
106115 0 0 0 0 999 V2000
-0.7144 1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 -0.8257 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.4279 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -2.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -4.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -4.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7156 3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 4.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0007 5.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1430 3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 2.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5716 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -2.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.2866 -4.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4295 7.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0017 1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5731 -8.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5731 -9.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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105106 1 0 0 0 0
M CHG 1 14 1
M END
3D MOL for HMDB0041165 (Alatanin A)HMDB0041165
RDKit 3D
Alatanin A
187196 0 0 0 0 0 0 0 0999 V2000
3.2491 -3.7517 6.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 -4.8781 5.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9675 -4.7486 4.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3562 -3.5663 4.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3485 -3.4976 3.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7592 -2.2071 2.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6255 -2.0237 1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9308 -0.6273 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3874 0.3348 2.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8252 -0.4020 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2055 0.8669 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1001 1.7419 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5011 1.2616 -1.6361 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1826 2.2891 -2.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3372 2.1463 -3.5227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1638 1.5281 -3.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5119 1.8566 -4.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3132 1.3041 -5.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6617 1.6283 -6.5405 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6642 0.3938 -4.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 -0.1308 -4.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 -1.0561 -4.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6222 2.8476 -3.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1914 3.5377 -2.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9239 4.3472 -0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1191 4.0553 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5052 5.9013 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8372 5.8917 1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1862 5.2072 2.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4954 5.1842 3.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7889 5.8220 3.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5494 7.5715 2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0766 4.9401 4.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6861 -0.8055 -2.5679 O 0 0 0 0 0 3 0 0 0 0 0 0
3.2834 0.0551 -3.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5025 0.6216 -2.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4678 3.3690 -1.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5960 2.6984 -0.7470 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5341 4.1463 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9985 4.6464 0.2952 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6549 3.1612 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2088 3.4855 0.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9807 -4.6404 2.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6189 -5.8489 3.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2298 -7.0280 3.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2499 -7.0694 2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6208 -5.9196 4.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2566 -7.1340 4.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6454 -4.0010 7.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 -3.3537 5.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0292 -3.0097 6.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 -2.6513 4.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3206 -1.2961 3.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0837 -2.8683 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7976 1.3884 0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9884 0.7163 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3541 1.7957 0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1368 2.7950 -2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0188 2.5682 -5.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1457 2.2859 -7.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9286 0.0962 -5.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1003 3.3050 -4.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7103 2.4545 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 4.2605 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2189 5.9695 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 4.5702 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5835 6.5055 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3624 4.6265 3.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3424 6.6440 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0249 7.0835 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5196 7.9556 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8973 8.3688 2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1297 5.3653 4.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4529 1.3796 6.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6957 2.1834 7.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4002 2.7384 6.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9616 3.6851 4.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5518 2.0597 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5709 2.3239 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 0.8604 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0620 -0.0598 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 -0.5488 5.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3037 -1.8232 2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0092 -2.6722 3.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0501 -2.2976 3.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0607 -1.4369 5.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9604 -0.2189 4.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0079 0.5753 5.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8796 1.8906 3.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9721 1.2712 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8637 3.4631 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0318 2.3142 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7921 0.5690 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7877 2.2273 -4.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6546 -0.1083 -5.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8667 1.6706 -6.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 -1.7786 -4.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1635 -0.9669 -6.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5414 -1.8795 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 -3.4140 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 -5.5317 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2602 -4.1272 -3.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4286 -4.1077 -3.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4907 -2.1753 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3424 -3.3807 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5618 -2.6889 -3.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 -5.8788 -3.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8715 -5.4107 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2443 -6.9491 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1632 -7.5305 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7017 -3.0504 -2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9695 0.3447 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8716 3.9763 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6611 2.8568 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9086 4.9282 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0946 4.3273 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4483 3.2698 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7214 4.2332 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7721 -4.6707 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9930 -6.6359 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1094 -6.4738 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5556 -8.1529 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 -7.1752 5.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
8 10 1 0
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11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
18 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 1 0
41 42 1 0
40 43 2 0
43 44 1 0
43 45 1 0
45 46 1 0
46 47 1 0
45 48 2 0
31 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
51 64 1 0
64 65 1 0
26 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
22 72 1 0
72 73 1 0
73 74 2 0
74 75 1 0
75 76 2 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
82 85 1 0
85 86 1 0
85 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
78 91 2 0
72 92 2 0
92 93 1 0
93 94 2 0
14 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
97 99 1 0
99100 1 0
5101 2 0
101102 1 0
102103 1 0
103104 1 0
102105 2 0
105106 1 0
105 3 1 0
99 12 1 0
94 16 1 0
93 20 1 0
70 24 1 0
91 73 1 0
64 29 1 0
89 80 1 0
48 38 1 0
62 53 1 0
1107 1 0
1108 1 0
1109 1 0
4110 1 0
6111 1 0
7112 1 0
11113 1 0
11114 1 0
12115 1 0
14116 1 0
17117 1 0
19118 1 0
21119 1 0
24120 1 0
26121 1 0
27122 1 0
27123 1 0
29124 1 0
31125 1 0
32126 1 0
32127 1 0
36128 1 0
37129 1 0
39130 1 0
42131 1 0
42132 1 0
42133 1 0
44134 1 0
47135 1 0
47136 1 0
47137 1 0
48138 1 0
49139 1 0
50140 1 0
51141 1 0
53142 1 0
55143 1 0
56144 1 0
56145 1 0
57146 1 0
58147 1 0
59148 1 0
60149 1 0
61150 1 0
62151 1 0
63152 1 0
64153 1 0
65154 1 0
66155 1 0
67156 1 0
68157 1 0
69158 1 0
70159 1 0
71160 1 0
74161 1 0
75162 1 0
77163 1 0
80164 1 0
82165 1 0
83166 1 0
83167 1 0
84168 1 0
85169 1 0
86170 1 0
87171 1 0
88172 1 0
89173 1 0
90174 1 0
91175 1 0
94176 1 0
95177 1 0
96178 1 0
97179 1 0
98180 1 0
99181 1 0
100182 1 0
101183 1 0
104184 1 0
104185 1 0
104186 1 0
106187 1 0
M CHG 1 92 1
M END
3D SDF for HMDB0041165 (Alatanin A)
Mrv0541 02241207482D
106115 0 0 0 0 999 V2000
-0.7144 1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0006 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 0.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 1.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 2.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 -0.8257 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
1.4279 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -2.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5730 -4.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -4.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 2.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4293 2.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 4.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 4.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0007 5.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 5.7731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 4.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 4.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 4.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 4.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 4.1244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 3.2994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 2.8868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 3.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5716 -1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -2.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2880 -2.8882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7153 -2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 -3.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7167 -4.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0017 -4.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -4.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2866 -5.3633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 5.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 5.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 5.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 6.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 7.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 7.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 8.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4295 -2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -1.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8581 -2.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5717 -4.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 -4.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 -3.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4295 -2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 -3.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 6.6009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 7.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5731 6.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2882 7.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5731 8.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 7.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 8.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 9.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 4.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5731 4.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5731 3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2882 2.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 2.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5717 1.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8581 -0.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7167 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4303 0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0017 -4.1258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4303 -9.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5731 -8.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5731 -9.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14 15 2 0 0 0 0
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20 42 1 0 0 0 0
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27 30 1 0 0 0 0
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31 51 1 0 0 0 0
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51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
54 69 1 0 0 0 0
55 56 1 0 0 0 0
55 75 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 61 1 0 0 0 0
59 60 1 0 0 0 0
59 67 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 66 1 0 0 0 0
63 64 1 0 0 0 0
64 93 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
70 74 1 0 0 0 0
71 72 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 86 2 0 0 0 0
82 83 2 0 0 0 0
83 84 1 0 0 0 0
83 90 1 0 0 0 0
84 85 1 0 0 0 0
84 87 2 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
90 91 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
94 95 2 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
96101 2 0 0 0 0
97 98 2 0 0 0 0
98 99 1 0 0 0 0
98105 1 0 0 0 0
99100 1 0 0 0 0
99102 2 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
105106 1 0 0 0 0
M CHG 1 14 1
M END
> <DATABASE_ID>
HMDB0041165
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC(O)=C4C=C(OC5OC(COC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C(O)C5O)C(=[O+]C4=C3)C3=CC=C(O)C(OC4OC(CO)C(O)C(O)C4O)=C3)C(O)C(O)C2O)=CC(OC)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C67H80O39/c1-90-33-11-24(12-34(91-2)45(33)74)5-9-43(72)94-21-40-49(78)54(83)56(85)64(104-40)97-27-16-30(71)28-18-37(61(98-31(28)17-27)26-7-8-29(70)32(15-26)99-65-57(86)52(81)47(76)38(19-68)101-65)100-66-58(87)55(84)50(79)41(105-66)23-96-63-60(89)62(106-67-59(88)53(82)48(77)39(20-69)102-67)51(80)42(103-63)22-95-44(73)10-6-25-13-35(92-3)46(75)36(14-25)93-4/h5-18,38-42,47-60,62-69,76-89H,19-23H2,1-4H3,(H3-,70,71,72,73,74,75)/p+1
> <INCHI_KEY>
HWNDTEYNINVJQQ-UHFFFAOYSA-O
> <FORMULA>
C67H81O39
> <MOLECULAR_WEIGHT>
1510.3366
> <EXACT_MASS>
1509.43549785
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
145.83553043955774
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[6-({[3,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.29
> <JCHEM_LOGP>
-3.356399999999998
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.185806155306297
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.524593471158181
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540610556364717
> <JCHEM_POLAR_SURFACE_AREA>
599.5600000000003
> <JCHEM_REFRACTIVITY>
354.32290000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.60e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[6-({[3,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0041165 (Alatanin A)HMDB0041165
RDKit 3D
Alatanin A
187196 0 0 0 0 0 0 0 0999 V2000
3.2491 -3.7517 6.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9850 -4.8781 5.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.3485 -3.4976 3.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7592 -2.2071 2.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6255 -2.0237 1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9308 -0.6273 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3874 0.3348 2.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8252 -0.4020 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2055 0.8669 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1001 1.7419 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5011 1.2616 -1.6361 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1826 2.2891 -2.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3372 2.1463 -3.5227 O 0 0 0 0 0 0 0 0 0 0 0 0
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106187 1 0
M CHG 1 92 1
M END
PDB for HMDB0041165 (Alatanin 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 O UNK 0 -1.334 3.079 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -1.334 1.539 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.666 0.769 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.666 -0.771 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.334 -1.541 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.001 -0.771 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.001 0.769 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 1.333 1.539 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.668 0.769 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 4.000 1.536 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 4.003 3.079 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 5.335 3.849 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 6.670 3.079 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 1.336 -1.541 0.000 0.00 0.00 O+1 HETATM 15 C UNK 0 2.665 -0.771 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 4.000 -1.541 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 4.003 -3.081 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 5.335 -3.851 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 5.335 -5.391 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 6.670 -6.161 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.670 -7.701 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 5.335 -8.471 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 2.668 3.849 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 2.668 5.389 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.336 6.159 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 1.333 7.699 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.001 8.469 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.001 10.009 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 1.333 10.776 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -1.334 7.699 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -2.666 8.471 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.000 7.701 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -5.335 8.471 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 4.000 7.699 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 4.000 6.159 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 5.335 5.389 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 6.667 6.159 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 5.335 -0.771 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.667 -1.541 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 6.667 -3.081 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 8.002 -3.851 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 8.004 -5.391 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 9.337 -6.161 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 10.669 -5.391 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 12.003 -6.161 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 10.671 -8.471 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 9.337 -7.701 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.002 -8.471 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 8.002 -10.011 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -4.003 10.782 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.668 10.011 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.334 10.782 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.334 12.319 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.668 13.089 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.668 14.632 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -1.334 15.402 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -4.000 -1.541 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.000 -3.081 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.668 -3.851 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.334 -3.081 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -5.335 -3.851 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.335 -5.394 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.667 -6.161 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.667 -7.701 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -4.000 -7.701 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 -4.003 -6.164 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.668 -5.391 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.334 -6.161 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -4.003 12.322 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -5.335 13.092 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.670 12.322 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -8.005 13.092 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -6.670 15.399 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -5.335 14.629 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.000 15.402 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -4.000 16.942 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -8.002 8.469 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -6.670 7.699 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -6.670 6.161 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -8.005 5.391 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -8.002 3.851 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -9.337 3.081 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -9.337 1.541 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -8.002 0.771 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -8.002 -0.769 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -6.667 3.081 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -6.667 1.541 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -5.335 0.769 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 -5.335 -0.771 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 -10.671 0.771 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 -12.003 1.541 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 -9.337 -7.701 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -8.002 -8.471 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -8.002 -10.011 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -9.337 -10.784 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -9.337 -12.322 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -8.005 -13.092 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -8.005 -14.632 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -9.337 -15.402 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 -9.337 -16.942 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 -10.671 -13.092 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -10.669 -14.632 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -12.003 -15.402 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 -12.003 -16.942 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 -6.670 -15.402 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 -6.670 -16.942 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 CONECT 4 3 5 57 CONECT 5 4 6 CONECT 6 5 7 14 CONECT 7 2 6 8 CONECT 8 7 9 CONECT 9 8 10 15 CONECT 10 9 11 CONECT 11 10 12 23 CONECT 12 11 13 36 CONECT 13 12 CONECT 14 6 15 CONECT 15 9 14 16 CONECT 16 15 17 38 CONECT 17 16 18 CONECT 18 17 19 40 CONECT 19 18 20 CONECT 20 19 21 42 CONECT 21 20 22 48 CONECT 22 21 CONECT 23 11 24 CONECT 24 23 25 35 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 30 CONECT 28 27 29 52 CONECT 29 28 CONECT 30 27 31 CONECT 31 30 32 51 CONECT 32 31 33 CONECT 33 32 78 CONECT 34 35 CONECT 35 24 34 36 CONECT 36 12 35 37 CONECT 37 36 CONECT 38 16 39 CONECT 39 38 40 CONECT 40 18 39 41 CONECT 41 40 CONECT 42 20 43 CONECT 43 42 44 47 CONECT 44 43 45 CONECT 45 44 CONECT 46 47 CONECT 47 43 46 48 CONECT 48 21 47 49 CONECT 49 48 CONECT 50 51 CONECT 51 31 50 52 CONECT 52 28 51 53 CONECT 53 52 54 CONECT 54 53 55 69 CONECT 55 54 56 75 CONECT 56 55 CONECT 57 4 58 CONECT 58 57 59 61 CONECT 59 58 60 67 CONECT 60 59 CONECT 61 58 62 CONECT 62 61 63 66 CONECT 63 62 64 CONECT 64 63 93 CONECT 65 66 CONECT 66 62 65 67 CONECT 67 59 66 68 CONECT 68 67 CONECT 69 54 70 CONECT 70 69 71 74 CONECT 71 70 72 CONECT 72 71 CONECT 73 74 CONECT 74 70 73 75 CONECT 75 55 74 76 CONECT 76 75 CONECT 77 78 CONECT 78 33 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 86 CONECT 82 81 83 CONECT 83 82 84 90 CONECT 84 83 85 87 CONECT 85 84 CONECT 86 81 87 CONECT 87 84 86 88 CONECT 88 87 89 CONECT 89 88 CONECT 90 83 91 CONECT 91 90 CONECT 92 93 CONECT 93 64 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 101 CONECT 97 96 98 CONECT 98 97 99 105 CONECT 99 98 100 102 CONECT 100 99 CONECT 101 96 102 CONECT 102 99 101 103 CONECT 103 102 104 CONECT 104 103 CONECT 105 98 106 CONECT 106 105 MASTER 0 0 0 0 0 0 0 0 106 0 230 0 END 3D PDB for HMDB0041165 (Alatanin A)COMPND HMDB0041165 HETATM 1 C1 UNL 1 3.249 -3.752 6.270 1.00 0.00 C HETATM 2 O1 UNL 1 3.985 -4.878 5.781 1.00 0.00 O HETATM 3 C2 UNL 1 4.967 -4.749 4.833 1.00 0.00 C HETATM 4 C3 UNL 1 5.356 -3.566 4.253 1.00 0.00 C HETATM 5 C4 UNL 1 6.349 -3.498 3.307 1.00 0.00 C HETATM 6 C5 UNL 1 6.759 -2.207 2.789 1.00 0.00 C HETATM 7 C6 UNL 1 7.626 -2.024 1.809 1.00 0.00 C HETATM 8 C7 UNL 1 7.931 -0.627 1.417 1.00 0.00 C HETATM 9 O2 UNL 1 7.387 0.335 2.021 1.00 0.00 O HETATM 10 O3 UNL 1 8.825 -0.402 0.385 1.00 0.00 O HETATM 11 C8 UNL 1 9.206 0.867 -0.022 1.00 0.00 C HETATM 12 C9 UNL 1 8.100 1.742 -0.502 1.00 0.00 C HETATM 13 O4 UNL 1 7.501 1.262 -1.636 1.00 0.00 O HETATM 14 C10 UNL 1 7.183 2.289 -2.467 1.00 0.00 C HETATM 15 O5 UNL 1 6.337 2.146 -3.523 1.00 0.00 O HETATM 16 C11 UNL 1 5.164 1.528 -3.767 1.00 0.00 C HETATM 17 C12 UNL 1 4.512 1.857 -4.988 1.00 0.00 C HETATM 18 C13 UNL 1 3.313 1.304 -5.335 1.00 0.00 C HETATM 19 O6 UNL 1 2.662 1.628 -6.541 1.00 0.00 O HETATM 20 C14 UNL 1 2.664 0.394 -4.524 1.00 0.00 C HETATM 21 C15 UNL 1 1.457 -0.131 -4.902 1.00 0.00 C HETATM 22 C16 UNL 1 0.873 -1.056 -4.006 1.00 0.00 C HETATM 23 O7 UNL 1 -0.378 -1.576 -4.386 1.00 0.00 O HETATM 24 C17 UNL 1 -1.482 -0.718 -4.297 1.00 0.00 C HETATM 25 O8 UNL 1 -1.170 0.647 -4.632 1.00 0.00 O HETATM 26 C18 UNL 1 -1.885 1.382 -3.641 1.00 0.00 C HETATM 27 C19 UNL 1 -1.622 2.848 -3.686 1.00 0.00 C HETATM 28 O9 UNL 1 -2.191 3.538 -2.583 1.00 0.00 O HETATM 29 C20 UNL 1 -1.512 3.174 -1.459 1.00 0.00 C HETATM 30 O10 UNL 1 -0.924 4.347 -0.913 1.00 0.00 O HETATM 31 C21 UNL 1 -0.119 4.055 0.149 1.00 0.00 C HETATM 32 C22 UNL 1 -0.228 4.988 1.328 1.00 0.00 C HETATM 33 O11 UNL 1 -1.530 5.141 1.826 1.00 0.00 O HETATM 34 C23 UNL 1 -2.505 5.901 1.180 1.00 0.00 C HETATM 35 O12 UNL 1 -2.203 6.524 0.160 1.00 0.00 O HETATM 36 C24 UNL 1 -3.837 5.892 1.775 1.00 0.00 C HETATM 37 C25 UNL 1 -4.186 5.207 2.839 1.00 0.00 C HETATM 38 C26 UNL 1 -5.495 5.184 3.432 1.00 0.00 C HETATM 39 C27 UNL 1 -6.529 5.947 2.982 1.00 0.00 C HETATM 40 C28 UNL 1 -7.789 5.822 3.526 1.00 0.00 C HETATM 41 O13 UNL 1 -8.871 6.608 3.061 1.00 0.00 O HETATM 42 C29 UNL 1 -8.549 7.572 2.066 1.00 0.00 C HETATM 43 C30 UNL 1 -8.077 4.940 4.541 1.00 0.00 C HETATM 44 O14 UNL 1 -9.356 4.831 5.077 1.00 0.00 O HETATM 45 C31 UNL 1 -7.020 4.152 5.015 1.00 0.00 C HETATM 46 O15 UNL 1 -7.341 3.284 6.022 1.00 0.00 O HETATM 47 C32 UNL 1 -6.439 2.360 6.622 1.00 0.00 C HETATM 48 C33 UNL 1 -5.763 4.299 4.447 1.00 0.00 C HETATM 49 C34 UNL 1 -0.075 2.616 0.557 1.00 0.00 C HETATM 50 O16 UNL 1 0.638 2.569 1.760 1.00 0.00 O HETATM 51 C35 UNL 1 -1.391 1.913 0.647 1.00 0.00 C HETATM 52 O17 UNL 1 -1.975 1.958 1.872 1.00 0.00 O HETATM 53 C36 UNL 1 -2.307 0.713 2.413 1.00 0.00 C HETATM 54 O18 UNL 1 -1.480 0.620 3.564 1.00 0.00 O HETATM 55 C37 UNL 1 -1.556 -0.644 4.145 1.00 0.00 C HETATM 56 C38 UNL 1 -0.827 -1.701 3.383 1.00 0.00 C HETATM 57 O19 UNL 1 0.536 -1.447 3.262 1.00 0.00 O HETATM 58 C39 UNL 1 -2.981 -1.064 4.375 1.00 0.00 C HETATM 59 O20 UNL 1 -3.349 -2.141 3.554 1.00 0.00 O HETATM 60 C40 UNL 1 -3.932 0.108 4.254 1.00 0.00 C HETATM 61 O21 UNL 1 -3.632 0.987 5.313 1.00 0.00 O HETATM 62 C41 UNL 1 -3.719 0.776 2.913 1.00 0.00 C HETATM 63 O22 UNL 1 -4.691 0.450 1.989 1.00 0.00 O HETATM 64 C42 UNL 1 -2.337 2.603 -0.360 1.00 0.00 C HETATM 65 O23 UNL 1 -3.348 1.743 -0.744 1.00 0.00 O HETATM 66 C43 UNL 1 -3.375 1.107 -3.892 1.00 0.00 C HETATM 67 O24 UNL 1 -4.084 2.289 -4.029 1.00 0.00 O HETATM 68 C44 UNL 1 -3.602 0.201 -5.097 1.00 0.00 C HETATM 69 O25 UNL 1 -3.313 0.799 -6.303 1.00 0.00 O HETATM 70 C45 UNL 1 -2.771 -1.091 -4.886 1.00 0.00 C HETATM 71 O26 UNL 1 -2.595 -1.665 -6.135 1.00 0.00 O HETATM 72 C46 UNL 1 1.495 -1.378 -2.865 1.00 0.00 C HETATM 73 C47 UNL 1 0.941 -2.335 -1.910 1.00 0.00 C HETATM 74 C48 UNL 1 1.655 -2.464 -0.702 1.00 0.00 C HETATM 75 C49 UNL 1 1.252 -3.321 0.275 1.00 0.00 C HETATM 76 C50 UNL 1 0.135 -4.101 0.145 1.00 0.00 C HETATM 77 O27 UNL 1 -0.314 -4.988 1.118 1.00 0.00 O HETATM 78 C51 UNL 1 -0.579 -3.974 -1.059 1.00 0.00 C HETATM 79 O28 UNL 1 -1.700 -4.748 -1.192 1.00 0.00 O HETATM 80 C52 UNL 1 -2.559 -4.733 -2.283 1.00 0.00 C HETATM 81 O29 UNL 1 -3.736 -4.102 -1.799 1.00 0.00 O HETATM 82 C53 UNL 1 -4.738 -4.215 -2.719 1.00 0.00 C HETATM 83 C54 UNL 1 -5.856 -3.215 -2.455 1.00 0.00 C HETATM 84 O30 UNL 1 -6.848 -3.363 -3.423 1.00 0.00 O HETATM 85 C55 UNL 1 -5.320 -5.619 -2.563 1.00 0.00 C HETATM 86 O31 UNL 1 -6.241 -5.640 -1.541 1.00 0.00 O HETATM 87 C56 UNL 1 -4.230 -6.628 -2.375 1.00 0.00 C HETATM 88 O32 UNL 1 -4.477 -7.810 -3.123 1.00 0.00 O HETATM 89 C57 UNL 1 -2.856 -6.149 -2.700 1.00 0.00 C HETATM 90 O33 UNL 1 -1.866 -6.971 -2.171 1.00 0.00 O HETATM 91 C58 UNL 1 -0.153 -3.102 -2.040 1.00 0.00 C HETATM 92 O34 UNL 1 2.686 -0.805 -2.568 1.00 0.00 O1+ HETATM 93 C59 UNL 1 3.283 0.055 -3.337 1.00 0.00 C HETATM 94 C60 UNL 1 4.502 0.622 -2.986 1.00 0.00 C HETATM 95 C61 UNL 1 6.468 3.369 -1.590 1.00 0.00 C HETATM 96 O35 UNL 1 5.596 2.698 -0.747 1.00 0.00 O HETATM 97 C62 UNL 1 7.534 4.146 -0.869 1.00 0.00 C HETATM 98 O36 UNL 1 6.999 4.646 0.295 1.00 0.00 O HETATM 99 C63 UNL 1 8.655 3.161 -0.616 1.00 0.00 C HETATM 100 O37 UNL 1 9.209 3.486 0.638 1.00 0.00 O HETATM 101 C64 UNL 1 6.981 -4.640 2.915 1.00 0.00 C HETATM 102 C65 UNL 1 6.619 -5.849 3.475 1.00 0.00 C HETATM 103 O38 UNL 1 7.230 -7.028 3.119 1.00 0.00 O HETATM 104 C66 UNL 1 8.250 -7.069 2.173 1.00 0.00 C HETATM 105 C67 UNL 1 5.621 -5.920 4.429 1.00 0.00 C HETATM 106 O39 UNL 1 5.257 -7.134 4.991 1.00 0.00 O HETATM 107 H1 UNL 1 2.645 -4.001 7.157 1.00 0.00 H HETATM 108 H2 UNL 1 2.656 -3.354 5.453 1.00 0.00 H HETATM 109 H3 UNL 1 4.029 -3.010 6.601 1.00 0.00 H HETATM 110 H4 UNL 1 4.828 -2.651 4.569 1.00 0.00 H HETATM 111 H5 UNL 1 6.321 -1.296 3.227 1.00 0.00 H HETATM 112 H6 UNL 1 8.084 -2.868 1.320 1.00 0.00 H HETATM 113 H7 UNL 1 9.798 1.388 0.789 1.00 0.00 H HETATM 114 H8 UNL 1 9.988 0.716 -0.829 1.00 0.00 H HETATM 115 H9 UNL 1 7.354 1.796 0.357 1.00 0.00 H HETATM 116 H10 UNL 1 8.137 2.795 -2.784 1.00 0.00 H HETATM 117 H11 UNL 1 5.019 2.568 -5.631 1.00 0.00 H HETATM 118 H12 UNL 1 3.146 2.286 -7.142 1.00 0.00 H HETATM 119 H13 UNL 1 0.929 0.096 -5.809 1.00 0.00 H HETATM 120 H14 UNL 1 -1.604 -0.593 -3.157 1.00 0.00 H HETATM 121 H15 UNL 1 -1.626 0.922 -2.679 1.00 0.00 H HETATM 122 H16 UNL 1 -0.539 3.082 -3.777 1.00 0.00 H HETATM 123 H17 UNL 1 -2.100 3.305 -4.574 1.00 0.00 H HETATM 124 H18 UNL 1 -0.710 2.454 -1.734 1.00 0.00 H HETATM 125 H19 UNL 1 0.948 4.260 -0.243 1.00 0.00 H HETATM 126 H20 UNL 1 0.219 5.970 1.038 1.00 0.00 H HETATM 127 H21 UNL 1 0.385 4.570 2.148 1.00 0.00 H HETATM 128 H22 UNL 1 -4.583 6.506 1.279 1.00 0.00 H HETATM 129 H23 UNL 1 -3.362 4.626 3.287 1.00 0.00 H HETATM 130 H24 UNL 1 -6.342 6.644 2.192 1.00 0.00 H HETATM 131 H25 UNL 1 -8.025 7.084 1.237 1.00 0.00 H HETATM 132 H26 UNL 1 -9.520 7.956 1.682 1.00 0.00 H HETATM 133 H27 UNL 1 -7.897 8.369 2.468 1.00 0.00 H HETATM 134 H28 UNL 1 -10.130 5.365 4.770 1.00 0.00 H HETATM 135 H29 UNL 1 -6.453 1.380 6.108 1.00 0.00 H HETATM 136 H30 UNL 1 -6.696 2.183 7.686 1.00 0.00 H HETATM 137 H31 UNL 1 -5.400 2.738 6.563 1.00 0.00 H HETATM 138 H32 UNL 1 -4.962 3.685 4.832 1.00 0.00 H HETATM 139 H33 UNL 1 0.552 2.060 -0.176 1.00 0.00 H HETATM 140 H34 UNL 1 1.571 2.324 1.618 1.00 0.00 H HETATM 141 H35 UNL 1 -1.287 0.860 0.284 1.00 0.00 H HETATM 142 H36 UNL 1 -2.062 -0.060 1.697 1.00 0.00 H HETATM 143 H37 UNL 1 -1.058 -0.549 5.147 1.00 0.00 H HETATM 144 H38 UNL 1 -1.304 -1.823 2.399 1.00 0.00 H HETATM 145 H39 UNL 1 -1.009 -2.672 3.925 1.00 0.00 H HETATM 146 H40 UNL 1 1.050 -2.298 3.172 1.00 0.00 H HETATM 147 H41 UNL 1 -3.061 -1.437 5.423 1.00 0.00 H HETATM 148 H42 UNL 1 -4.332 -2.316 3.661 1.00 0.00 H HETATM 149 H43 UNL 1 -4.960 -0.219 4.386 1.00 0.00 H HETATM 150 H44 UNL 1 -3.008 0.575 5.973 1.00 0.00 H HETATM 151 H45 UNL 1 -3.880 1.891 3.152 1.00 0.00 H HETATM 152 H46 UNL 1 -4.972 1.271 1.527 1.00 0.00 H HETATM 153 H47 UNL 1 -2.864 3.463 0.131 1.00 0.00 H HETATM 154 H48 UNL 1 -4.032 2.314 -1.195 1.00 0.00 H HETATM 155 H49 UNL 1 -3.792 0.569 -3.008 1.00 0.00 H HETATM 156 H50 UNL 1 -4.788 2.227 -4.747 1.00 0.00 H HETATM 157 H51 UNL 1 -4.655 -0.108 -5.086 1.00 0.00 H HETATM 158 H52 UNL 1 -2.867 1.671 -6.129 1.00 0.00 H HETATM 159 H53 UNL 1 -3.359 -1.779 -4.255 1.00 0.00 H HETATM 160 H54 UNL 1 -2.163 -0.967 -6.695 1.00 0.00 H HETATM 161 H55 UNL 1 2.541 -1.880 -0.499 1.00 0.00 H HETATM 162 H56 UNL 1 1.820 -3.414 1.222 1.00 0.00 H HETATM 163 H57 UNL 1 -1.145 -5.532 0.958 1.00 0.00 H HETATM 164 H58 UNL 1 -2.260 -4.127 -3.146 1.00 0.00 H HETATM 165 H59 UNL 1 -4.429 -4.108 -3.778 1.00 0.00 H HETATM 166 H60 UNL 1 -5.491 -2.175 -2.488 1.00 0.00 H HETATM 167 H61 UNL 1 -6.342 -3.381 -1.467 1.00 0.00 H HETATM 168 H62 UNL 1 -7.562 -2.689 -3.294 1.00 0.00 H HETATM 169 H63 UNL 1 -5.856 -5.879 -3.512 1.00 0.00 H HETATM 170 H64 UNL 1 -5.872 -5.411 -0.665 1.00 0.00 H HETATM 171 H65 UNL 1 -4.244 -6.949 -1.292 1.00 0.00 H HETATM 172 H66 UNL 1 -5.307 -7.639 -3.644 1.00 0.00 H HETATM 173 H67 UNL 1 -2.706 -6.201 -3.819 1.00 0.00 H HETATM 174 H68 UNL 1 -2.163 -7.531 -1.430 1.00 0.00 H HETATM 175 H69 UNL 1 -0.702 -3.050 -2.948 1.00 0.00 H HETATM 176 H70 UNL 1 4.969 0.345 -2.050 1.00 0.00 H HETATM 177 H71 UNL 1 5.872 3.976 -2.273 1.00 0.00 H HETATM 178 H72 UNL 1 4.661 2.857 -0.969 1.00 0.00 H HETATM 179 H73 UNL 1 7.909 4.928 -1.556 1.00 0.00 H HETATM 180 H74 UNL 1 6.095 4.327 0.513 1.00 0.00 H HETATM 181 H75 UNL 1 9.448 3.270 -1.362 1.00 0.00 H HETATM 182 H76 UNL 1 8.721 4.233 1.079 1.00 0.00 H HETATM 183 H77 UNL 1 7.772 -4.671 2.170 1.00 0.00 H HETATM 184 H78 UNL 1 7.993 -6.636 1.198 1.00 0.00 H HETATM 185 H79 UNL 1 9.109 -6.474 2.597 1.00 0.00 H HETATM 186 H80 UNL 1 8.556 -8.153 2.089 1.00 0.00 H HETATM 187 H81 UNL 1 4.532 -7.175 5.689 1.00 0.00 H CONECT 1 2 107 108 109 CONECT 2 3 CONECT 3 4 4 105 CONECT 4 5 110 CONECT 5 6 101 101 CONECT 6 7 7 111 CONECT 7 8 112 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 113 114 CONECT 12 13 99 115 CONECT 13 14 CONECT 14 15 95 116 CONECT 15 16 CONECT 16 17 17 94 CONECT 17 18 117 CONECT 18 19 20 20 CONECT 19 118 CONECT 20 21 93 CONECT 21 22 22 119 CONECT 22 23 72 CONECT 23 24 CONECT 24 25 70 120 CONECT 25 26 CONECT 26 27 66 121 CONECT 27 28 122 123 CONECT 28 29 CONECT 29 30 64 124 CONECT 30 31 CONECT 31 32 49 125 CONECT 32 33 126 127 CONECT 33 34 CONECT 34 35 35 36 CONECT 36 37 37 128 CONECT 37 38 129 CONECT 38 39 39 48 CONECT 39 40 130 CONECT 40 41 43 43 CONECT 41 42 CONECT 42 131 132 133 CONECT 43 44 45 CONECT 44 134 CONECT 45 46 48 48 CONECT 46 47 CONECT 47 135 136 137 CONECT 48 138 CONECT 49 50 51 139 CONECT 50 140 CONECT 51 52 64 141 CONECT 52 53 CONECT 53 54 62 142 CONECT 54 55 CONECT 55 56 58 143 CONECT 56 57 144 145 CONECT 57 146 CONECT 58 59 60 147 CONECT 59 148 CONECT 60 61 62 149 CONECT 61 150 CONECT 62 63 151 CONECT 63 152 CONECT 64 65 153 CONECT 65 154 CONECT 66 67 68 155 CONECT 67 156 CONECT 68 69 70 157 CONECT 69 158 CONECT 70 71 159 CONECT 71 160 CONECT 72 73 92 92 CONECT 73 74 74 91 CONECT 74 75 161 CONECT 75 76 76 162 CONECT 76 77 78 CONECT 77 163 CONECT 78 79 91 91 CONECT 79 80 CONECT 80 81 89 164 CONECT 81 82 CONECT 82 83 85 165 CONECT 83 84 166 167 CONECT 84 168 CONECT 85 86 87 169 CONECT 86 170 CONECT 87 88 89 171 CONECT 88 172 CONECT 89 90 173 CONECT 90 174 CONECT 91 175 CONECT 92 93 CONECT 93 94 94 CONECT 94 176 CONECT 95 96 97 177 CONECT 96 178 CONECT 97 98 99 179 CONECT 98 180 CONECT 99 100 181 CONECT 100 182 CONECT 101 102 183 CONECT 102 103 105 105 CONECT 103 104 CONECT 104 184 185 186 CONECT 105 106 CONECT 106 187 END SMILES for HMDB0041165 (Alatanin A)COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC(O)=C4C=C(OC5OC(COC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C(O)C5O)C(=[O+]C4=C3)C3=CC=C(O)C(OC4OC(CO)C(O)C(O)C4O)=C3)C(O)C(O)C2O)=CC(OC)=C1O INCHI for HMDB0041165 (Alatanin A)InChI=1S/C67H80O39/c1-90-33-11-24(12-34(91-2)45(33)74)5-9-43(72)94-21-40-49(78)54(83)56(85)64(104-40)97-27-16-30(71)28-18-37(61(98-31(28)17-27)26-7-8-29(70)32(15-26)99-65-57(86)52(81)47(76)38(19-68)101-65)100-66-58(87)55(84)50(79)41(105-66)23-96-63-60(89)62(106-67-59(88)53(82)48(77)39(20-69)102-67)51(80)42(103-63)22-95-44(73)10-6-25-13-35(92-3)46(75)36(14-25)93-4/h5-18,38-42,47-60,62-69,76-89H,19-23H2,1-4H3,(H3-,70,71,72,73,74,75)/p+1 3D Structure for HMDB0041165 (Alatanin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C67H81O39 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1510.3366 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1509.43549785 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[6-({[3,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[6-({[3,5-dihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-7-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 139610-21-2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=CC(\C=C\C(=O)OCC2OC(OC3=CC(O)=C4C=C(OC5OC(COC6OC(COC(=O)\C=C\C7=CC(OC)=C(O)C(OC)=C7)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C(O)C5O)C(=[O+]C4=C3)C3=CC=C(O)C(OC4OC(CO)C(O)C(O)C4O)=C3)C(O)C(O)C2O)=CC(OC)=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H80O39/c1-90-33-11-24(12-34(91-2)45(33)74)5-9-43(72)94-21-40-49(78)54(83)56(85)64(104-40)97-27-16-30(71)28-18-37(61(98-31(28)17-27)26-7-8-29(70)32(15-26)99-65-57(86)52(81)47(76)38(19-68)101-65)100-66-58(87)55(84)50(79)41(105-66)23-96-63-60(89)62(106-67-59(88)53(82)48(77)39(20-69)102-67)51(80)42(103-63)22-95-44(73)10-6-25-13-35(92-3)46(75)36(14-25)93-4/h5-18,38-42,47-60,62-69,76-89H,19-23H2,1-4H3,(H3-,70,71,72,73,74,75)/p+1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HWNDTEYNINVJQQ-UHFFFAOYSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as anthocyanidin 7-o-6-p-coumaroyl glycosides. These are anthocyanidin 7-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Flavonoid glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Anthocyanidin 7-O-6-p-coumaroyl glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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
NMR 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 | FDB021055 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00055482 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131753053 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1890131 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
