Showing metabocard for digitoxin (MMDBc0054455)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2022-06-05 23:13:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-10-10 23:46:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0054455 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | digitoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Digitoxin is a cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has a role as an EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It derives from a digitoxigenin. It is a conjugate acid of a digitoxin(1-). Digitoxin appears as odorless white or pale buff microcrystalline powder. It is a cardiac glycoside sometimes used in place of digoxin. It has a longer half-life than digoxin; toxic effects, which are similar to those of digoxin, are longer lasting. Digitoxin inhibits the Na-K-ATPase membrane pump, resulting in an increase in intracellular sodium and calcium concentrations. Increased intracellular concentrations of calcium may promote activation of contractile proteins (e.g., actin, myosin). Digitoxin also acts on the electrical activity of the heart, increasing the slope of phase 4 depolarization, shortening the action potential duration, and decreasing the maximal diastolic potential. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fd5cc4e3cd0>1396
Mrv1652305271900092D
57 64 0 0 1 0 999 V2000
15.1106 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6613 -2.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1499 2.7348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9516 -0.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6024 2.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8034 -2.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8098 -0.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0905 -1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 -2.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 -0.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5166 -2.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5261 0.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 -0.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1106 -0.4607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3961 -0.8732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6817 -0.4607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1106 0.3643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9309 -0.8788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9243 -1.7381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6817 0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3961 0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8912 0.6158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4094 -1.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8912 -0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6685 -2.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3728 -0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1662 -0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1525 -2.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1106 1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9373 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3843 -0.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3774 -1.7441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1476 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6638 2.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9326 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9484 -1.7386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9340 2.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2323 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5194 -1.7331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2387 -0.4983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5227 -0.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2419 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0937 -0.9026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3808 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6648 -0.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3744 -2.1373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6615 -1.7220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3713 -2.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 -1.7165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2358 -0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5230 -0.4763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8037 -1.7111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8068 -0.8861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0876 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9703 -1.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2533 -0.1307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9268 -2.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14 1 1 1 0 0 0
32 2 1 1 0 0 0
36 2 1 1 0 0 0
3 34 1 0 0 0 0
3 37 1 0 0 0 0
4 36 1 0 0 0 0
4 40 1 0 0 0 0
5 37 2 0 0 0 0
39 6 1 6 0 0 0
41 7 1 6 0 0 0
43 7 1 6 0 0 0
8 43 1 0 0 0 0
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47 9 1 1 0 0 0
49 9 1 6 0 0 0
45 10 1 1 0 0 0
11 49 1 0 0 0 0
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51 12 1 1 0 0 0
53 13 1 1 0 0 0
14 15 1 0 0 0 0
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17 21 1 0 0 0 0
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17 29 1 1 0 0 0
18 19 1 0 0 0 0
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18 30 1 1 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
19 57 1 1 0 0 0
20 21 1 0 0 0 0
22 26 1 0 0 0 0
22 33 1 1 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
35 37 1 0 0 0 0
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46 47 1 0 0 0 0
46 48 1 6 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 53 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 6 0 0 0
M END
3D MOL for #<Metabolite:0x00007fd5cc4e3cd0>HMDB0015468
RDKit 3D
Digitoxin
118125 0 0 0 0 0 0 0 0999 V2000
13.4123 1.5498 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3043 0.9551 -0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1532 0.7612 -0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2940 -0.1528 -0.2123 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0073 0.0350 -0.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1042 0.3604 0.3114 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5270 1.7375 0.1240 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2592 2.3493 -0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0948 1.7358 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2630 0.6259 0.2381 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0564 1.0304 0.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9406 0.4509 0.1953 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1684 -0.3999 1.1813 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6553 0.4716 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -0.9768 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 0.2127 -0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0925 -0.1707 -0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 0.2970 0.3167 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0061 1.2887 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6016 0.5168 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 -0.5835 -1.1264 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7588 -1.4241 -2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8718 -0.1136 -0.6661 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5568 0.8724 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9379 0.5024 -1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8370 -0.0001 -0.8609 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9588 -0.7469 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3930 1.0766 -0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8247 0.8972 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8015 1.7463 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0362 1.2560 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1865 1.8244 0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7704 0.0755 1.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4036 -0.1955 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5856 1.1005 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0076 -0.2966 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1275 -0.9622 0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8066 -2.1648 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7856 -1.3071 -0.5282 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1951 -2.4512 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8240 -2.2663 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8862 -1.4468 -0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9930 -0.7409 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8460 1.0079 -0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 1.5058 -0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7510 2.3822 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 -0.1452 1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0502 -0.7041 0.4392 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5847 -1.9028 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8383 -1.5280 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2864 -1.5565 -0.0546 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4453 -2.6157 0.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7536 -0.3075 0.6202 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4185 -0.2786 1.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9910 1.9754 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1900 0.8126 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9081 2.4098 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0579 1.7034 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2765 0.0082 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6840 0.3762 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6869 2.3777 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7081 3.1636 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6442 2.6974 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 1.8086 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0349 -0.0847 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2363 -0.2315 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 -1.1323 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 0.3791 3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4008 -1.5760 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2474 -1.6403 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0155 0.8126 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 0.8621 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 1.6795 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3303 2.0480 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 -0.0041 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9927 1.2133 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0172 -2.4607 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 -0.8957 -3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 -1.4585 -2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7025 0.3374 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6034 1.8668 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0051 1.0848 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4127 1.3904 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8790 -0.2651 -2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8001 -0.8193 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0429 -1.7991 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9452 -0.2364 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2613 2.0836 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6393 2.6669 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3261 -1.2059 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9329 -0.2426 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2115 1.3833 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7657 1.8451 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9915 -0.2485 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6145 -0.8206 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9701 -2.3857 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9941 -1.6692 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2314 -3.4178 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8504 -2.7095 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 -3.2932 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 -1.8510 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2293 -2.1812 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4470 -1.5412 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6555 -0.2556 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7393 2.1707 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 3.3102 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 2.6981 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 1.7590 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6572 -0.9945 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8966 -2.6733 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4250 -1.5401 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7824 -2.2926 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7539 -1.7296 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2387 -2.3185 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9584 -1.8090 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6085 -2.7013 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8710 -0.3072 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3551 0.6808 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 6
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 6
26 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
28 35 1 0
35 36 1 0
36 37 1 0
37 38 1 1
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
16 44 1 0
44 45 1 0
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10 47 1 0
47 48 1 0
48 49 1 0
4 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 2 1 0
48 6 1 0
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43 18 1 0
42 21 1 0
39 23 1 0
37 26 1 0
34 29 1 0
1 55 1 0
1 56 1 0
1 57 1 0
2 58 1 1
4 59 1 1
6 60 1 1
7 61 1 1
8 62 1 0
9 63 1 0
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12 66 1 6
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14 68 1 0
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41100 1 0
41101 1 0
42102 1 6
43103 1 0
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49110 1 0
49111 1 0
49112 1 0
50113 1 0
50114 1 0
51115 1 6
52116 1 0
53117 1 1
54118 1 0
M END
3D SDF for #<Metabolite:0x00007fd5cc4e3cd0>1396
Mrv1652305271900092D
57 64 0 0 1 0 999 V2000
15.1106 -1.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6613 -2.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.1499 2.7348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9516 -0.9136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6024 2.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8034 -2.1428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8098 -0.4928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0905 -1.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 -2.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 -0.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5166 -2.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5261 0.3487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 -0.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1106 -0.4607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3961 -0.8732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6817 -0.4607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1106 0.3643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9309 -0.8788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9243 -1.7381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6817 0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3961 0.7768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8912 0.6158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4094 -1.7324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8912 -0.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6685 -2.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3728 -0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1662 -0.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1525 -2.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1106 1.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9373 -0.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3843 -0.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3774 -1.7441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1476 1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6638 2.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9326 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9484 -1.7386 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.9340 2.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2323 -2.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5194 -1.7331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2387 -0.4983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5227 -0.9081 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2419 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0937 -0.9026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3808 -0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6648 -0.8970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3744 -2.1373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6615 -1.7220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3713 -2.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2326 -1.7165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2358 -0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5230 -0.4763 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8037 -1.7111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8068 -0.8861 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0876 -2.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9703 -1.1987 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2533 -0.1307 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9268 -2.3981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14 1 1 1 0 0 0
32 2 1 1 0 0 0
36 2 1 1 0 0 0
3 34 1 0 0 0 0
3 37 1 0 0 0 0
4 36 1 0 0 0 0
4 40 1 0 0 0 0
5 37 2 0 0 0 0
39 6 1 6 0 0 0
41 7 1 6 0 0 0
43 7 1 6 0 0 0
8 43 1 0 0 0 0
8 46 1 0 0 0 0
47 9 1 1 0 0 0
49 9 1 6 0 0 0
45 10 1 1 0 0 0
11 49 1 0 0 0 0
11 52 1 0 0 0 0
51 12 1 1 0 0 0
53 13 1 1 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 23 1 0 0 0 0
15 55 1 1 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 56 1 6 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 29 1 1 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 30 1 1 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
19 57 1 1 0 0 0
20 21 1 0 0 0 0
22 26 1 0 0 0 0
22 33 1 1 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
31 32 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 41 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 47 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 6 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 53 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0054455
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
> <INCHI_IDENTIFIER>
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
> <INCHI_KEY>
WDJUZGPOPHTGOT-XUDUSOBPSA-N
> <FORMULA>
C41H64O13
> <MOLECULAR_WEIGHT>
764.9391
> <EXACT_MASS>
764.434692134
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
118
> <JCHEM_AVERAGE_POLARIZABILITY>
83.53719678485017
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one
> <ALOGPS_LOGP>
2.33
> <JCHEM_LOGP>
3.597491739000001
> <ALOGPS_LOGS>
-4.42
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.03063451959638
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826356067617585
> <JCHEM_PKA_STRONGEST_BASIC>
0.2422182727916835
> <JCHEM_POLAR_SURFACE_AREA>
182.82999999999998
> <JCHEM_REFRACTIVITY>
191.71729999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.89e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x00007fd5cc4e3cd0>HMDB0015468
RDKit 3D
Digitoxin
118125 0 0 0 0 0 0 0 0999 V2000
13.4123 1.5498 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3043 0.9551 -0.0757 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1532 0.7612 -0.8259 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2940 -0.1528 -0.2123 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0073 0.0350 -0.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1042 0.3604 0.3114 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5270 1.7375 0.1240 C 0 0 1 0 0 0 0 0 0 0 0 0
8.2592 2.3493 -0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0948 1.7358 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2630 0.6259 0.2381 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0564 1.0304 0.7931 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9406 0.4509 0.1953 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1684 -0.3999 1.1813 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6553 0.4716 2.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9768 -0.9768 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 0.2127 -0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0925 -0.1707 -0.4864 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 0.2970 0.3167 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0061 1.2887 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6016 0.5168 -1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 -0.5835 -1.1264 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7588 -1.4241 -2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8718 -0.1136 -0.6661 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5568 0.8724 -1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9379 0.5024 -1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8370 -0.0001 -0.8609 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.9588 -0.7469 -1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3930 1.0766 -0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8247 0.8972 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8015 1.7463 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0362 1.2560 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1865 1.8244 0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.7704 0.0755 1.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4036 -0.1955 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5856 1.1005 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0076 -0.2966 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1275 -0.9622 0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.8066 -2.1648 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7856 -1.3071 -0.5282 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1951 -2.4512 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8240 -2.2663 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8862 -1.4468 -0.0975 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9930 -0.7409 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8460 1.0079 -0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0206 1.5058 -0.3936 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7510 2.3822 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0018 -0.1452 1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0502 -0.7041 0.4392 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5847 -1.9028 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8383 -1.5280 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2864 -1.5565 -0.0546 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4453 -2.6157 0.8493 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7536 -0.3075 0.6202 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4185 -0.2786 1.9871 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9910 1.9754 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1900 0.8126 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9081 2.4098 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0579 1.7034 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2765 0.0082 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6840 0.3762 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6869 2.3777 1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7081 3.1636 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6442 2.6974 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 1.8086 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0349 -0.0847 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2363 -0.2315 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8008 -1.1323 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 0.3791 3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4008 -1.5760 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2474 -1.6403 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0155 0.8126 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6553 0.8621 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 1.6795 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3303 2.0480 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 -0.0041 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9927 1.2133 -2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0172 -2.4607 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 -0.8957 -3.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8106 -1.4585 -2.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7025 0.3374 0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6034 1.8668 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0051 1.0848 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4127 1.3904 -2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8790 -0.2651 -2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8001 -0.8193 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0429 -1.7991 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9452 -0.2364 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2613 2.0836 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6393 2.6669 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3261 -1.2059 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9329 -0.2426 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2115 1.3833 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7657 1.8451 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9915 -0.2485 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6145 -0.8206 2.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9701 -2.3857 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9941 -1.6692 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2314 -3.4178 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8504 -2.7095 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 -3.2932 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9034 -1.8510 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2293 -2.1812 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4470 -1.5412 1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6555 -0.2556 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7393 2.1707 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0989 3.3102 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 2.6981 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 1.7590 -1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6572 -0.9945 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8966 -2.6733 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4250 -1.5401 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7824 -2.2926 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7539 -1.7296 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2387 -2.3185 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9584 -1.8090 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6085 -2.7013 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8710 -0.3072 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3551 0.6808 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 6
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 6
26 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
31 33 1 0
33 34 1 0
28 35 1 0
35 36 1 0
36 37 1 0
37 38 1 1
37 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
16 44 1 0
44 45 1 0
45 46 1 0
10 47 1 0
47 48 1 0
48 49 1 0
4 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 2 1 0
48 6 1 0
45 12 1 0
43 18 1 0
42 21 1 0
39 23 1 0
37 26 1 0
34 29 1 0
1 55 1 0
1 56 1 0
1 57 1 0
2 58 1 1
4 59 1 1
6 60 1 1
7 61 1 1
8 62 1 0
9 63 1 0
9 64 1 0
10 65 1 6
12 66 1 6
13 67 1 1
14 68 1 0
15 69 1 0
15 70 1 0
16 71 1 1
18 72 1 1
19 73 1 0
19 74 1 0
20 75 1 0
20 76 1 0
22 77 1 0
22 78 1 0
22 79 1 0
23 80 1 1
24 81 1 0
24 82 1 0
25 83 1 0
25 84 1 0
27 85 1 0
27 86 1 0
27 87 1 0
28 88 1 6
30 89 1 0
34 90 1 0
34 91 1 0
35 92 1 0
35 93 1 0
36 94 1 0
36 95 1 0
38 96 1 0
39 97 1 6
40 98 1 0
40 99 1 0
41100 1 0
41101 1 0
42102 1 6
43103 1 0
43104 1 0
45105 1 1
46106 1 0
46107 1 0
46108 1 0
48109 1 6
49110 1 0
49111 1 0
49112 1 0
50113 1 0
50114 1 0
51115 1 6
52116 1 0
53117 1 1
54118 1 0
M END
PDB for #<Metabolite:0x00007fd5cc4e3cd0>HEADER PROTEIN 27-MAY-19 NONE TITLE NULL COMPND MOLECULE: 1396 SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-19 0 HETATM 1 O UNK 0 28.206 -2.400 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 19.901 -4.020 0.000 0.00 0.00 O+0 HETATM 3 O UNK 0 30.146 5.105 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 18.576 -1.705 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 32.858 5.530 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 14.566 -4.000 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 14.578 -0.920 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 13.236 -3.225 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 9.232 -3.979 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 9.244 -0.899 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 6.564 -3.969 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 6.582 0.651 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 3.909 -0.879 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 28.206 -0.860 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 26.873 -1.630 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 25.539 -0.860 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 28.206 0.680 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 24.138 -1.640 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 24.125 -3.244 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 25.539 0.680 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 26.873 1.450 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 29.664 1.149 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 26.898 -3.234 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 29.664 -1.329 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 25.515 -4.047 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 30.563 -0.090 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 22.710 -0.772 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 22.685 -4.091 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 28.206 2.220 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 24.150 -0.100 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 21.251 -1.585 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 21.238 -3.256 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 30.142 2.613 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 29.239 3.861 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 31.608 3.087 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 18.570 -3.245 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 31.610 4.627 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 17.234 -4.010 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 15.903 -3.235 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 17.246 -0.930 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 15.909 -1.695 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 17.252 0.610 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 13.242 -1.685 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 11.911 -0.910 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 10.574 -1.674 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 11.899 -3.990 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 10.568 -3.214 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 11.893 -5.530 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 7.901 -3.204 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 7.907 -1.664 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 6.576 -0.889 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 5.234 -3.194 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 5.239 -1.654 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 3.897 -3.959 0.000 0.00 0.00 C+0 HETATM 55 H UNK 0 27.945 -2.238 0.000 0.00 0.00 H+0 HETATM 56 H UNK 0 26.606 -0.244 0.000 0.00 0.00 H+0 HETATM 57 H UNK 0 24.130 -4.476 0.000 0.00 0.00 H+0 CONECT 1 14 CONECT 2 32 36 CONECT 3 34 37 CONECT 4 36 40 CONECT 5 37 CONECT 6 39 CONECT 7 41 43 CONECT 8 43 46 CONECT 9 47 49 CONECT 10 45 CONECT 11 49 52 CONECT 12 51 CONECT 13 53 CONECT 14 1 15 17 24 CONECT 15 14 16 23 55 CONECT 16 15 18 20 56 CONECT 17 14 21 22 29 CONECT 18 16 19 27 30 CONECT 19 18 25 28 57 CONECT 20 16 21 CONECT 21 17 20 CONECT 22 17 26 33 CONECT 23 15 25 CONECT 24 14 26 CONECT 25 19 23 CONECT 26 22 24 CONECT 27 18 31 CONECT 28 19 32 CONECT 29 17 CONECT 30 18 CONECT 31 27 32 CONECT 32 2 28 31 CONECT 33 22 34 35 CONECT 34 3 33 CONECT 35 33 37 CONECT 36 2 4 38 CONECT 37 3 5 35 CONECT 38 36 39 CONECT 39 6 38 41 CONECT 40 4 41 42 CONECT 41 7 39 40 CONECT 42 40 CONECT 43 7 8 44 CONECT 44 43 45 CONECT 45 10 44 47 CONECT 46 8 47 48 CONECT 47 9 45 46 CONECT 48 46 CONECT 49 9 11 50 CONECT 50 49 51 CONECT 51 12 50 53 CONECT 52 11 53 54 CONECT 53 13 51 52 CONECT 54 52 CONECT 55 15 CONECT 56 16 CONECT 57 19 MASTER 0 0 0 0 0 0 0 0 57 0 128 0 END 3D PDB for #<Metabolite:0x00007fd5cc4e3cd0>COMPND HMDB0015468 HETATM 1 C1 UNL 1 13.412 1.550 -0.917 1.00 0.00 C HETATM 2 C2 UNL 1 12.304 0.955 -0.076 1.00 0.00 C HETATM 3 O1 UNL 1 11.153 0.761 -0.826 1.00 0.00 O HETATM 4 C3 UNL 1 10.294 -0.153 -0.212 1.00 0.00 C HETATM 5 O2 UNL 1 9.007 0.035 -0.699 1.00 0.00 O HETATM 6 C4 UNL 1 8.104 0.360 0.311 1.00 0.00 C HETATM 7 C5 UNL 1 7.527 1.738 0.124 1.00 0.00 C HETATM 8 O3 UNL 1 8.259 2.349 -0.912 1.00 0.00 O HETATM 9 C6 UNL 1 6.095 1.736 -0.299 1.00 0.00 C HETATM 10 C7 UNL 1 5.263 0.626 0.238 1.00 0.00 C HETATM 11 O4 UNL 1 4.056 1.030 0.793 1.00 0.00 O HETATM 12 C8 UNL 1 2.941 0.451 0.195 1.00 0.00 C HETATM 13 C9 UNL 1 2.168 -0.400 1.181 1.00 0.00 C HETATM 14 O5 UNL 1 1.655 0.472 2.161 1.00 0.00 O HETATM 15 C10 UNL 1 0.977 -0.977 0.453 1.00 0.00 C HETATM 16 C11 UNL 1 0.149 0.213 -0.004 1.00 0.00 C HETATM 17 O6 UNL 1 -1.092 -0.171 -0.486 1.00 0.00 O HETATM 18 C12 UNL 1 -2.094 0.297 0.317 1.00 0.00 C HETATM 19 C13 UNL 1 -3.006 1.289 -0.424 1.00 0.00 C HETATM 20 C14 UNL 1 -3.602 0.517 -1.560 1.00 0.00 C HETATM 21 C15 UNL 1 -4.531 -0.584 -1.126 1.00 0.00 C HETATM 22 C16 UNL 1 -4.759 -1.424 -2.378 1.00 0.00 C HETATM 23 C17 UNL 1 -5.872 -0.114 -0.666 1.00 0.00 C HETATM 24 C18 UNL 1 -6.557 0.872 -1.536 1.00 0.00 C HETATM 25 C19 UNL 1 -7.938 0.502 -1.959 1.00 0.00 C HETATM 26 C20 UNL 1 -8.837 -0.000 -0.861 1.00 0.00 C HETATM 27 C21 UNL 1 -9.959 -0.747 -1.544 1.00 0.00 C HETATM 28 C22 UNL 1 -9.393 1.077 -0.010 1.00 0.00 C HETATM 29 C23 UNL 1 -10.825 0.897 0.378 1.00 0.00 C HETATM 30 C24 UNL 1 -11.802 1.746 0.070 1.00 0.00 C HETATM 31 C25 UNL 1 -13.036 1.256 0.602 1.00 0.00 C HETATM 32 O7 UNL 1 -14.187 1.824 0.493 1.00 0.00 O HETATM 33 O8 UNL 1 -12.770 0.076 1.246 1.00 0.00 O HETATM 34 C26 UNL 1 -11.404 -0.195 1.179 1.00 0.00 C HETATM 35 C27 UNL 1 -8.586 1.101 1.274 1.00 0.00 C HETATM 36 C28 UNL 1 -8.008 -0.297 1.410 1.00 0.00 C HETATM 37 C29 UNL 1 -8.128 -0.962 0.059 1.00 0.00 C HETATM 38 O9 UNL 1 -8.807 -2.165 0.237 1.00 0.00 O HETATM 39 C30 UNL 1 -6.786 -1.307 -0.528 1.00 0.00 C HETATM 40 C31 UNL 1 -6.195 -2.451 0.225 1.00 0.00 C HETATM 41 C32 UNL 1 -4.824 -2.266 0.739 1.00 0.00 C HETATM 42 C33 UNL 1 -3.886 -1.447 -0.098 1.00 0.00 C HETATM 43 C34 UNL 1 -2.993 -0.741 0.872 1.00 0.00 C HETATM 44 O10 UNL 1 0.846 1.008 -0.893 1.00 0.00 O HETATM 45 C35 UNL 1 2.021 1.506 -0.394 1.00 0.00 C HETATM 46 C36 UNL 1 2.751 2.382 -1.384 1.00 0.00 C HETATM 47 O11 UNL 1 6.002 -0.145 1.168 1.00 0.00 O HETATM 48 C37 UNL 1 7.050 -0.704 0.439 1.00 0.00 C HETATM 49 C38 UNL 1 7.585 -1.903 1.214 1.00 0.00 C HETATM 50 C39 UNL 1 10.838 -1.528 -0.461 1.00 0.00 C HETATM 51 C40 UNL 1 12.286 -1.556 -0.055 1.00 0.00 C HETATM 52 O12 UNL 1 12.445 -2.616 0.849 1.00 0.00 O HETATM 53 C41 UNL 1 12.754 -0.307 0.620 1.00 0.00 C HETATM 54 O13 UNL 1 12.419 -0.279 1.987 1.00 0.00 O HETATM 55 H1 UNL 1 12.991 1.975 -1.849 1.00 0.00 H HETATM 56 H2 UNL 1 14.190 0.813 -1.162 1.00 0.00 H HETATM 57 H3 UNL 1 13.908 2.410 -0.390 1.00 0.00 H HETATM 58 H4 UNL 1 12.058 1.703 0.716 1.00 0.00 H HETATM 59 H5 UNL 1 10.277 0.008 0.882 1.00 0.00 H HETATM 60 H6 UNL 1 8.684 0.376 1.259 1.00 0.00 H HETATM 61 H7 UNL 1 7.687 2.378 1.017 1.00 0.00 H HETATM 62 H8 UNL 1 8.708 3.164 -0.639 1.00 0.00 H HETATM 63 H9 UNL 1 5.644 2.697 0.086 1.00 0.00 H HETATM 64 H10 UNL 1 5.984 1.809 -1.420 1.00 0.00 H HETATM 65 H11 UNL 1 5.035 -0.085 -0.583 1.00 0.00 H HETATM 66 H12 UNL 1 3.236 -0.232 -0.626 1.00 0.00 H HETATM 67 H13 UNL 1 2.801 -1.132 1.679 1.00 0.00 H HETATM 68 H14 UNL 1 2.140 0.379 3.013 1.00 0.00 H HETATM 69 H15 UNL 1 0.401 -1.576 1.186 1.00 0.00 H HETATM 70 H16 UNL 1 1.247 -1.640 -0.381 1.00 0.00 H HETATM 71 H17 UNL 1 -0.015 0.813 0.914 1.00 0.00 H HETATM 72 H18 UNL 1 -1.655 0.862 1.160 1.00 0.00 H HETATM 73 H19 UNL 1 -3.730 1.679 0.291 1.00 0.00 H HETATM 74 H20 UNL 1 -2.330 2.048 -0.848 1.00 0.00 H HETATM 75 H21 UNL 1 -2.734 -0.004 -2.068 1.00 0.00 H HETATM 76 H22 UNL 1 -3.993 1.213 -2.289 1.00 0.00 H HETATM 77 H23 UNL 1 -5.017 -2.461 -2.180 1.00 0.00 H HETATM 78 H24 UNL 1 -5.485 -0.896 -3.056 1.00 0.00 H HETATM 79 H25 UNL 1 -3.811 -1.458 -2.994 1.00 0.00 H HETATM 80 H26 UNL 1 -5.702 0.337 0.356 1.00 0.00 H HETATM 81 H27 UNL 1 -6.603 1.867 -1.033 1.00 0.00 H HETATM 82 H28 UNL 1 -6.005 1.085 -2.499 1.00 0.00 H HETATM 83 H29 UNL 1 -8.413 1.390 -2.430 1.00 0.00 H HETATM 84 H30 UNL 1 -7.879 -0.265 -2.763 1.00 0.00 H HETATM 85 H31 UNL 1 -9.800 -0.819 -2.662 1.00 0.00 H HETATM 86 H32 UNL 1 -10.043 -1.799 -1.215 1.00 0.00 H HETATM 87 H33 UNL 1 -10.945 -0.236 -1.442 1.00 0.00 H HETATM 88 H34 UNL 1 -9.261 2.084 -0.473 1.00 0.00 H HETATM 89 H35 UNL 1 -11.639 2.667 -0.506 1.00 0.00 H HETATM 90 H36 UNL 1 -11.326 -1.206 0.685 1.00 0.00 H HETATM 91 H37 UNL 1 -10.933 -0.243 2.198 1.00 0.00 H HETATM 92 H38 UNL 1 -9.212 1.383 2.147 1.00 0.00 H HETATM 93 H39 UNL 1 -7.766 1.845 1.216 1.00 0.00 H HETATM 94 H40 UNL 1 -6.991 -0.249 1.810 1.00 0.00 H HETATM 95 H41 UNL 1 -8.614 -0.821 2.186 1.00 0.00 H HETATM 96 H42 UNL 1 -8.970 -2.386 1.169 1.00 0.00 H HETATM 97 H43 UNL 1 -6.994 -1.669 -1.577 1.00 0.00 H HETATM 98 H44 UNL 1 -6.231 -3.418 -0.363 1.00 0.00 H HETATM 99 H45 UNL 1 -6.850 -2.710 1.113 1.00 0.00 H HETATM 100 H46 UNL 1 -4.385 -3.293 0.915 1.00 0.00 H HETATM 101 H47 UNL 1 -4.903 -1.851 1.788 1.00 0.00 H HETATM 102 H48 UNL 1 -3.229 -2.181 -0.653 1.00 0.00 H HETATM 103 H49 UNL 1 -2.447 -1.541 1.441 1.00 0.00 H HETATM 104 H50 UNL 1 -3.655 -0.256 1.635 1.00 0.00 H HETATM 105 H51 UNL 1 1.739 2.171 0.470 1.00 0.00 H HETATM 106 H52 UNL 1 3.099 3.310 -0.889 1.00 0.00 H HETATM 107 H53 UNL 1 2.096 2.698 -2.224 1.00 0.00 H HETATM 108 H54 UNL 1 3.610 1.759 -1.771 1.00 0.00 H HETATM 109 H55 UNL 1 6.657 -0.994 -0.537 1.00 0.00 H HETATM 110 H56 UNL 1 7.897 -2.673 0.479 1.00 0.00 H HETATM 111 H57 UNL 1 8.425 -1.540 1.836 1.00 0.00 H HETATM 112 H58 UNL 1 6.782 -2.293 1.874 1.00 0.00 H HETATM 113 H59 UNL 1 10.754 -1.730 -1.560 1.00 0.00 H HETATM 114 H60 UNL 1 10.239 -2.318 0.049 1.00 0.00 H HETATM 115 H61 UNL 1 12.958 -1.809 -0.922 1.00 0.00 H HETATM 116 H62 UNL 1 11.608 -2.701 1.374 1.00 0.00 H HETATM 117 H63 UNL 1 13.871 -0.307 0.583 1.00 0.00 H HETATM 118 H64 UNL 1 12.355 0.681 2.290 1.00 0.00 H CONECT 1 2 55 56 57 CONECT 2 3 53 58 CONECT 3 4 CONECT 4 5 50 59 CONECT 5 6 CONECT 6 7 48 60 CONECT 7 8 9 61 CONECT 8 62 CONECT 9 10 63 64 CONECT 10 11 47 65 CONECT 11 12 CONECT 12 13 45 66 CONECT 13 14 15 67 CONECT 14 68 CONECT 15 16 69 70 CONECT 16 17 44 71 CONECT 17 18 CONECT 18 19 43 72 CONECT 19 20 73 74 CONECT 20 21 75 76 CONECT 21 22 23 42 CONECT 22 77 78 79 CONECT 23 24 39 80 CONECT 24 25 81 82 CONECT 25 26 83 84 CONECT 26 27 28 37 CONECT 27 85 86 87 CONECT 28 29 35 88 CONECT 29 30 30 34 CONECT 30 31 89 CONECT 31 32 32 33 CONECT 33 34 CONECT 34 90 91 CONECT 35 36 92 93 CONECT 36 37 94 95 CONECT 37 38 39 CONECT 38 96 CONECT 39 40 97 CONECT 40 41 98 99 CONECT 41 42 100 101 CONECT 42 43 102 CONECT 43 103 104 CONECT 44 45 CONECT 45 46 105 CONECT 46 106 107 108 CONECT 47 48 CONECT 48 49 109 CONECT 49 110 111 112 CONECT 50 51 113 114 CONECT 51 52 53 115 CONECT 52 116 CONECT 53 54 117 CONECT 54 118 END SMILES for #<Metabolite:0x00007fd5cc4e3cd0>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 INCHI for #<Metabolite:0x00007fd5cc4e3cd0>InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 3D Structure for #<Metabolite:0x00007fd5cc4e3cd0> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Molecular Formula | C41H64O13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 764.9391 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 764.434692134 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-[(1S,2S,5S,7R,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-5-{[(2S,4S,5S,6R)-5-{[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WDJUZGPOPHTGOT-XUDUSOBPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroid lactones | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cardenolide glycosides and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0015468 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | DB01396 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB006525 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00003617 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 389987 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C06955 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Digitoxin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 441207 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 28544 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
