Showing metabocard for Melilotin (HMDB0034527)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 19:22:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:54:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0034527 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Melilotin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Melilotin belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review a small amount of articles have been published on Melilotin. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0034527 (Melilotin)Mrv0541 05061307522D 75 83 0 0 0 0 999 V2000 -1.9610 3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 3.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 -1.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 -0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6113 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 2.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6127 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 1.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0416 1.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 5.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 6.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 2.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 5.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 -2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 3.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 3.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 23 1 1 0 0 0 0 24 2 1 0 0 0 0 25 10 2 0 0 0 0 26 18 1 0 0 0 0 26 25 1 0 0 0 0 27 19 1 0 0 0 0 28 20 1 0 0 0 0 29 21 1 0 0 0 0 30 12 1 0 0 0 0 31 11 1 0 0 0 0 32 23 1 0 0 0 0 33 24 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 38 34 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 41 37 1 0 0 0 0 42 28 1 0 0 0 0 42 36 1 0 0 0 0 43 29 1 0 0 0 0 43 37 1 0 0 0 0 44 27 1 0 0 0 0 45 38 1 0 0 0 0 46 39 1 0 0 0 0 47 40 1 0 0 0 0 48 41 1 0 0 0 0 49 3 1 0 0 0 0 49 4 1 0 0 0 0 49 14 1 0 0 0 0 49 18 1 0 0 0 0 50 5 1 0 0 0 0 50 6 1 0 0 0 0 50 30 1 0 0 0 0 50 44 1 0 0 0 0 51 7 1 0 0 0 0 51 19 1 0 0 0 0 51 30 1 0 0 0 0 51 31 1 0 0 0 0 52 8 1 0 0 0 0 52 15 1 0 0 0 0 52 25 1 0 0 0 0 53 9 1 0 0 0 0 53 13 1 0 0 0 0 53 31 1 0 0 0 0 53 52 1 0 0 0 0 54 16 1 0 0 0 0 54 17 1 0 0 0 0 54 22 1 0 0 0 0 54 26 1 0 0 0 0 55 20 1 0 0 0 0 56 21 1 0 0 0 0 57 22 1 0 0 0 0 58 32 1 0 0 0 0 59 33 1 0 0 0 0 60 34 1 0 0 0 0 61 35 1 0 0 0 0 62 36 1 0 0 0 0 63 37 1 0 0 0 0 64 38 1 0 0 0 0 65 39 1 0 0 0 0 66 40 1 0 0 0 0 67 41 1 0 0 0 0 68 23 1 0 0 0 0 68 45 1 0 0 0 0 69 24 1 0 0 0 0 69 46 1 0 0 0 0 70 27 1 0 0 0 0 70 47 1 0 0 0 0 71 28 1 0 0 0 0 71 47 1 0 0 0 0 72 29 1 0 0 0 0 72 48 1 0 0 0 0 73 42 1 0 0 0 0 73 45 1 0 0 0 0 74 43 1 0 0 0 0 74 46 1 0 0 0 0 75 44 1 0 0 0 0 75 48 1 0 0 0 0 M END 3D MOL for HMDB0034527 (Melilotin)HMDB0034527 RDKit 3D Melilotin 165173 0 0 0 0 0 0 0 0999 V2000 2.4849 -5.5287 -4.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 -6.7019 -4.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -6.4221 -3.9686 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -6.6116 -2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -5.4354 -2.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 -4.8242 -1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -3.5132 -2.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -3.5842 -3.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 -3.8376 -3.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 -2.5001 -1.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 -2.4180 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 -1.2103 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -0.4500 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 -0.4015 2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 0.3540 2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 -0.7701 2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 1.1942 1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 2.5267 1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 2.3370 3.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 1.8375 4.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 0.8492 5.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 1.1027 3.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 1.9168 3.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 3.1252 4.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 3.5928 5.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 4.8120 6.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 6.1026 5.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 7.2053 6.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 8.5465 5.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 7.1790 5.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 6.9196 7.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 5.8285 8.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 4.5160 7.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 4.1242 8.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 3.8505 9.4725 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 3.4514 7.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 2.3676 6.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 2.8772 5.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 3.9344 5.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 1.5362 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 3.0494 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 1.1738 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 0.9072 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 0.7927 -1.4462 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 1.3737 -1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 0.3660 -2.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 0.2963 -3.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 -0.9603 -3.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 -0.9286 -3.3627 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 1.4671 -4.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 1.2098 -4.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 1.3885 -5.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8991 2.4006 -5.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0057 2.1711 -4.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 2.1270 -3.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6946 0.9110 -5.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3566 -0.0702 -4.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 0.4357 -6.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 -0.7125 -7.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 0.2014 -6.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 -0.0440 -7.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 2.6681 -3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 3.8351 -4.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 2.5225 -2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 2.3601 -3.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -3.6185 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 -3.4809 0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 -4.9032 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 -5.7909 -0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 -7.8106 -1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 -8.9097 -2.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -8.0847 -2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -9.1327 -2.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 -6.8569 -2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -7.1241 -2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -5.1630 -5.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -5.8229 -5.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 -4.7525 -3.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 -7.6111 -4.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -6.7934 -3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 -5.5196 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -3.1784 -2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 -4.4562 -4.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -2.6548 -4.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -3.1709 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 -2.4470 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 -1.0021 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 -0.1197 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 -1.5089 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 -1.1867 3.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 -1.6754 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 -0.5816 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 0.7168 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 2.9173 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 3.3050 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 3.2890 3.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0361 1.6207 3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7689 0.2879 4.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 0.2863 5.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8109 1.4555 5.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 0.2792 4.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 2.2678 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 1.3225 3.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 3.7025 4.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 4.9980 5.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 6.4030 5.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 6.2241 4.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 9.3082 6.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 8.4234 5.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 8.8888 4.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 6.7988 6.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 6.4880 4.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 8.1841 5.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 7.8983 8.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 6.7559 8.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 5.7624 9.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 6.1369 7.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 3.1407 7.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 4.8273 7.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 4.5596 10.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 2.9013 8.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 3.9204 8.2645 H 0 0 0 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-2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2699 1.1685 -3.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0459 2.9945 -3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7814 0.9912 -5.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5211 -0.9453 -4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1400 1.2528 -7.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 -0.9340 -7.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -0.7454 -5.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 0.5720 -8.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 2.8046 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 4.2509 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 3.4653 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 2.6695 -3.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8385 -3.6291 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -3.7283 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 -5.3827 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 -5.2978 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 -7.6362 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -8.8356 -3.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 -8.3919 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -9.2187 -3.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -6.0094 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -8.0594 -2.9192 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 8 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 17 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 50 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 11 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 4 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 72 74 1 0 74 75 1 0 74 2 1 0 68 6 1 0 43 13 1 0 64 45 1 0 22 15 1 0 38 25 1 0 60 52 1 0 38 20 1 0 33 26 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 4 80 1 0 6 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 11 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 16 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 21 98 1 0 21 99 1 0 21100 1 0 22101 1 0 23102 1 0 23103 1 0 24104 1 0 26105 1 0 27106 1 0 27107 1 0 29108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 34118 1 0 34119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 39125 1 0 39126 1 0 39127 1 0 41128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 42133 1 0 43134 1 0 45135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 50140 1 0 52141 1 0 54142 1 0 55143 1 0 55144 1 0 55145 1 0 56146 1 0 57147 1 0 58148 1 0 59149 1 0 60150 1 0 61151 1 0 62152 1 0 63153 1 0 64154 1 0 65155 1 0 66156 1 0 67157 1 0 68158 1 0 69159 1 0 70160 1 0 71161 1 0 72162 1 0 73163 1 0 74164 1 0 75165 1 0 M END 3D SDF for HMDB0034527 (Melilotin)Mrv0541 05061307522D 75 83 0 0 0 0 999 V2000 -1.9610 3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 3.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0823 3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8561 -1.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 0.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -0.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 -1.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 -0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3271 0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6113 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 2.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 -0.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -0.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 -1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6127 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 2.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2465 1.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0416 1.2126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 5.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 6.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8189 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 2.8625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 5.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 1.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 -2.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 3.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6755 -0.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 1.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 3.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 -1.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 10 1 0 0 0 0 13 12 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 23 1 1 0 0 0 0 24 2 1 0 0 0 0 25 10 2 0 0 0 0 26 18 1 0 0 0 0 26 25 1 0 0 0 0 27 19 1 0 0 0 0 28 20 1 0 0 0 0 29 21 1 0 0 0 0 30 12 1 0 0 0 0 31 11 1 0 0 0 0 32 23 1 0 0 0 0 33 24 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 38 34 1 0 0 0 0 39 35 1 0 0 0 0 40 36 1 0 0 0 0 41 37 1 0 0 0 0 42 28 1 0 0 0 0 42 36 1 0 0 0 0 43 29 1 0 0 0 0 43 37 1 0 0 0 0 44 27 1 0 0 0 0 45 38 1 0 0 0 0 46 39 1 0 0 0 0 47 40 1 0 0 0 0 48 41 1 0 0 0 0 49 3 1 0 0 0 0 49 4 1 0 0 0 0 49 14 1 0 0 0 0 49 18 1 0 0 0 0 50 5 1 0 0 0 0 50 6 1 0 0 0 0 50 30 1 0 0 0 0 50 44 1 0 0 0 0 51 7 1 0 0 0 0 51 19 1 0 0 0 0 51 30 1 0 0 0 0 51 31 1 0 0 0 0 52 8 1 0 0 0 0 52 15 1 0 0 0 0 52 25 1 0 0 0 0 53 9 1 0 0 0 0 53 13 1 0 0 0 0 53 31 1 0 0 0 0 53 52 1 0 0 0 0 54 16 1 0 0 0 0 54 17 1 0 0 0 0 54 22 1 0 0 0 0 54 26 1 0 0 0 0 55 20 1 0 0 0 0 56 21 1 0 0 0 0 57 22 1 0 0 0 0 58 32 1 0 0 0 0 59 33 1 0 0 0 0 60 34 1 0 0 0 0 61 35 1 0 0 0 0 62 36 1 0 0 0 0 63 37 1 0 0 0 0 64 38 1 0 0 0 0 65 39 1 0 0 0 0 66 40 1 0 0 0 0 67 41 1 0 0 0 0 68 23 1 0 0 0 0 68 45 1 0 0 0 0 69 24 1 0 0 0 0 69 46 1 0 0 0 0 70 27 1 0 0 0 0 70 47 1 0 0 0 0 71 28 1 0 0 0 0 71 47 1 0 0 0 0 72 29 1 0 0 0 0 72 48 1 0 0 0 0 73 42 1 0 0 0 0 73 45 1 0 0 0 0 74 43 1 0 0 0 0 74 46 1 0 0 0 0 75 44 1 0 0 0 0 75 48 1 0 0 0 0 M END > <DATABASE_ID> HMDB0034527 > <DATABASE_NAME> hmdb > <SMILES> CC1OC(OC2C(CO)OC(OC3CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CO)CCC54C)C(C)(C)C3OC3OC(CO)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C54H90O21/c1-23-32(58)34(60)38(64)45(68-23)73-42-28(20-55)71-47(40(66)36(42)62)70-27-19-51(7)30(12-13-53(9)31(51)11-10-25-26-18-49(3,4)14-16-54(26,22-57)17-15-52(25,53)8)50(5,6)44(27)75-48-41(67)37(63)43(29(21-56)72-48)74-46-39(65)35(61)33(59)24(2)69-46/h10,23-24,26-48,55-67H,11-22H2,1-9H3 > <INCHI_KEY> IQEJZVREAFVGNP-UHFFFAOYSA-N > <FORMULA> C54H90O21 > <MOLECULAR_WEIGHT> 1075.2798 > <EXACT_MASS> 1074.597459942 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_AVERAGE_POLARIZABILITY> 117.17342657846851 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-({6-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-2-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol > <ALOGPS_LOGP> 1.44 > <JCHEM_LOGP> 0.057943421333329664 > <ALOGPS_LOGS> -3.30 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.094982165706025 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.67582003982976 > <JCHEM_PKA_STRONGEST_BASIC> -3.6765054853622106 > <JCHEM_POLAR_SURFACE_AREA> 336.8300000000001 > <JCHEM_REFRACTIVITY> 261.6093 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.38e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-({6-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0034527 (Melilotin)HMDB0034527 RDKit 3D Melilotin 165173 0 0 0 0 0 0 0 0999 V2000 2.4849 -5.5287 -4.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 -6.7019 -4.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 -6.4221 -3.9686 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -6.6116 -2.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -5.4354 -2.0604 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 -4.8242 -1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -3.5132 -2.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -3.5842 -3.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 -3.8376 -3.3912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 -2.5001 -1.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 -2.4180 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0072 -1.2103 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -0.4500 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1603 -0.4015 2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 0.3540 2.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 -0.7701 2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 1.1942 1.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 2.5267 1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 2.3370 3.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 1.8375 4.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 0.8492 5.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0515 1.1027 3.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 1.9168 3.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 3.1252 4.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 3.5928 5.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 4.8120 6.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 6.1026 5.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 7.2053 6.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 8.5465 5.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 7.1790 5.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 6.9196 7.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8916 5.8285 8.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 4.5160 7.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 4.1242 8.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 3.8505 9.4725 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 3.4514 7.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7411 2.3676 6.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8649 2.8772 5.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9491 3.9344 5.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 1.5362 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 3.0494 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 1.1738 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 0.9072 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 0.7927 -1.4462 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 1.3737 -1.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3251 0.3660 -2.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 0.2963 -3.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 -0.9603 -3.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4636 -0.9286 -3.3627 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 1.4671 -4.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4528 1.2098 -4.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 1.3885 -5.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8991 2.4006 -5.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0057 2.1711 -4.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6816 2.1270 -3.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6946 0.9110 -5.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3566 -0.0702 -4.3749 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 0.4357 -6.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 -0.7125 -7.1434 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 0.2014 -6.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 -0.0440 -7.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8441 2.6681 -3.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 3.8351 -4.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 2.5225 -2.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 2.3601 -3.8821 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 -3.6185 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5247 -3.4809 0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 -4.9032 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 -5.7909 -0.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 -7.8106 -1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5117 -8.9097 -2.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -8.0847 -2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -9.1327 -2.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 -6.8569 -2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -7.1241 -2.7214 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7907 -5.1630 -5.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -5.8229 -5.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 -4.7525 -3.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 -7.6111 -4.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -6.7934 -3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 -5.5196 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 -3.1784 -2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 -4.4562 -4.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -2.6548 -4.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -3.1709 -2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4644 -2.4470 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 -1.0021 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 -0.1197 2.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 -1.5089 2.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2001 -1.1867 3.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 -1.6754 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 -0.5816 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 0.7168 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 2.9173 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 3.3050 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6592 3.2890 3.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0361 1.6207 3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7689 0.2879 4.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4869 0.2863 5.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8109 1.4555 5.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 0.2792 4.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6405 2.2678 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 1.3225 3.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 3.7025 4.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 4.9980 5.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 6.4030 5.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 6.2241 4.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 9.3082 6.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6993 8.4234 5.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3045 8.8888 4.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 6.7988 6.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 6.4880 4.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 8.1841 5.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 7.8983 8.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 6.7559 8.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 5.7624 9.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9247 6.1369 7.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 3.1407 7.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6451 4.8273 7.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 4.5596 10.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 2.9013 8.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 3.9204 8.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 1.6183 6.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 1.8554 7.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9012 4.6888 4.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 4.4570 6.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9838 3.5386 5.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 3.4606 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8052 3.1637 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 3.6114 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 1.9181 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 1.3060 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6154 0.1911 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1775 1.5607 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 1.7966 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4328 0.1116 -4.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 -1.0597 -5.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 -1.8722 -3.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 -1.7589 -2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 1.7164 -5.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 1.7764 -6.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7224 3.0542 -4.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6647 2.3029 -2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2699 1.1685 -3.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0459 2.9945 -3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7814 0.9912 -5.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5211 -0.9453 -4.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1400 1.2528 -7.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0454 -0.9340 -7.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -0.7454 -5.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 0.5720 -8.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 2.8046 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 4.2509 -4.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 3.4653 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 2.6695 -3.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8385 -3.6291 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -3.7283 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 -5.3827 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 -5.2978 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 -7.6362 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 -8.8356 -3.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 -8.3919 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -9.2187 -3.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -6.0094 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -8.0594 -2.9192 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 8 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 17 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 47 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 50 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 11 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 4 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 72 74 1 0 74 75 1 0 74 2 1 0 68 6 1 0 43 13 1 0 64 45 1 0 22 15 1 0 38 25 1 0 60 52 1 0 38 20 1 0 33 26 1 0 1 76 1 0 1 77 1 0 1 78 1 0 2 79 1 0 4 80 1 0 6 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 11 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 16 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 21 98 1 0 21 99 1 0 21100 1 0 22101 1 0 23102 1 0 23103 1 0 24104 1 0 26105 1 0 27106 1 0 27107 1 0 29108 1 0 29109 1 0 29110 1 0 30111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 34118 1 0 34119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 39125 1 0 39126 1 0 39127 1 0 41128 1 0 41129 1 0 41130 1 0 42131 1 0 42132 1 0 42133 1 0 43134 1 0 45135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 50140 1 0 52141 1 0 54142 1 0 55143 1 0 55144 1 0 55145 1 0 56146 1 0 57147 1 0 58148 1 0 59149 1 0 60150 1 0 61151 1 0 62152 1 0 63153 1 0 64154 1 0 65155 1 0 66156 1 0 67157 1 0 68158 1 0 69159 1 0 70160 1 0 71161 1 0 72162 1 0 73163 1 0 74164 1 0 75165 1 0 M END PDB for HMDB0034527 (Melilotin)HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 -3.661 6.883 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.328 -3.897 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 13.333 6.523 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.354 6.523 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.352 -3.536 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.331 -3.536 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.675 1.493 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 9.676 -0.816 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 8.969 -1.454 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 8.343 3.033 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.009 2.263 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.009 -2.356 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 8.343 -1.586 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 13.677 4.573 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 11.010 -0.046 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 13.677 3.033 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 12.344 0.724 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 11.010 4.573 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 4.341 0.723 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.993 5.343 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.993 2.263 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 13.677 1.494 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.327 7.653 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -6.328 -2.357 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 9.676 2.263 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 11.010 3.033 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.008 -0.047 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.340 4.574 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.993 0.723 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.675 -1.587 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 7.009 0.723 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.327 9.193 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.662 -1.587 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.993 9.963 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.662 -0.046 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 3.008 4.573 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.327 -1.587 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.340 9.193 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.328 0.724 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 3.008 3.033 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.993 -2.357 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 1.674 5.344 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.327 -0.047 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 3.008 -1.587 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.340 7.653 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.994 -0.047 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 1.674 2.263 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 0.340 -1.587 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 12.344 5.343 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 4.341 -2.357 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 5.675 -0.047 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 9.676 0.723 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.343 -0.047 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 12.344 2.263 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.327 4.573 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -2.327 3.034 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 15.011 2.264 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -3.661 9.963 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -8.995 -2.357 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -0.993 11.503 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -8.995 0.723 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 4.341 5.343 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -3.661 -2.357 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 1.674 9.963 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -6.328 2.263 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 4.342 2.263 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -0.993 -3.897 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -0.993 6.883 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -4.994 -1.587 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 1.674 0.723 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 0.340 3.033 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 0.340 -0.047 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 1.674 6.883 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -3.661 0.723 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 1.674 -2.357 0.000 0.00 0.00 O+0 CONECT 1 23 CONECT 2 24 CONECT 3 49 CONECT 4 49 CONECT 5 50 CONECT 6 50 CONECT 7 51 CONECT 8 52 CONECT 9 53 CONECT 10 11 25 CONECT 11 10 31 CONECT 12 13 30 CONECT 13 12 53 CONECT 14 16 49 CONECT 15 17 52 CONECT 16 14 54 CONECT 17 15 54 CONECT 18 26 49 CONECT 19 27 51 CONECT 20 28 55 CONECT 21 29 56 CONECT 22 54 57 CONECT 23 1 32 68 CONECT 24 2 33 69 CONECT 25 10 26 52 CONECT 26 18 25 54 CONECT 27 19 44 70 CONECT 28 20 42 71 CONECT 29 21 43 72 CONECT 30 12 50 51 CONECT 31 11 51 53 CONECT 32 23 34 58 CONECT 33 24 35 59 CONECT 34 32 38 60 CONECT 35 33 39 61 CONECT 36 40 42 62 CONECT 37 41 43 63 CONECT 38 34 45 64 CONECT 39 35 46 65 CONECT 40 36 47 66 CONECT 41 37 48 67 CONECT 42 28 36 73 CONECT 43 29 37 74 CONECT 44 27 50 75 CONECT 45 38 68 73 CONECT 46 39 69 74 CONECT 47 40 70 71 CONECT 48 41 72 75 CONECT 49 3 4 14 18 CONECT 50 5 6 30 44 CONECT 51 7 19 30 31 CONECT 52 8 15 25 53 CONECT 53 9 13 31 52 CONECT 54 16 17 22 26 CONECT 55 20 CONECT 56 21 CONECT 57 22 CONECT 58 32 CONECT 59 33 CONECT 60 34 CONECT 61 35 CONECT 62 36 CONECT 63 37 CONECT 64 38 CONECT 65 39 CONECT 66 40 CONECT 67 41 CONECT 68 23 45 CONECT 69 24 46 CONECT 70 27 47 CONECT 71 28 47 CONECT 72 29 48 CONECT 73 42 45 CONECT 74 43 46 CONECT 75 44 48 MASTER 0 0 0 0 0 0 0 0 75 0 166 0 END 3D PDB for HMDB0034527 (Melilotin)COMPND HMDB0034527 HETATM 1 C1 UNL 1 2.485 -5.529 -4.750 1.00 0.00 C HETATM 2 C2 UNL 1 1.804 -6.702 -4.034 1.00 0.00 C HETATM 3 O1 UNL 1 0.477 -6.422 -3.969 1.00 0.00 O HETATM 4 C3 UNL 1 -0.170 -6.612 -2.778 1.00 0.00 C HETATM 5 O2 UNL 1 -0.151 -5.435 -2.060 1.00 0.00 O HETATM 6 C4 UNL 1 -1.400 -4.824 -1.908 1.00 0.00 C HETATM 7 C5 UNL 1 -1.494 -3.513 -2.593 1.00 0.00 C HETATM 8 C6 UNL 1 -2.431 -3.584 -3.819 1.00 0.00 C HETATM 9 O3 UNL 1 -3.739 -3.838 -3.391 1.00 0.00 O HETATM 10 O4 UNL 1 -1.974 -2.500 -1.827 1.00 0.00 O HETATM 11 C7 UNL 1 -1.563 -2.418 -0.532 1.00 0.00 C HETATM 12 O5 UNL 1 -2.007 -1.210 -0.000 1.00 0.00 O HETATM 13 C8 UNL 1 -0.973 -0.450 0.521 1.00 0.00 C HETATM 14 C9 UNL 1 -1.160 -0.402 2.026 1.00 0.00 C HETATM 15 C10 UNL 1 -2.405 0.354 2.458 1.00 0.00 C HETATM 16 C11 UNL 1 -3.367 -0.770 2.822 1.00 0.00 C HETATM 17 C12 UNL 1 -3.015 1.194 1.420 1.00 0.00 C HETATM 18 C13 UNL 1 -3.535 2.527 1.978 1.00 0.00 C HETATM 19 C14 UNL 1 -4.168 2.337 3.334 1.00 0.00 C HETATM 20 C15 UNL 1 -3.194 1.838 4.394 1.00 0.00 C HETATM 21 C16 UNL 1 -4.074 0.849 5.203 1.00 0.00 C HETATM 22 C17 UNL 1 -2.051 1.103 3.763 1.00 0.00 C HETATM 23 C18 UNL 1 -0.808 1.917 3.546 1.00 0.00 C HETATM 24 C19 UNL 1 -0.676 3.125 4.400 1.00 0.00 C HETATM 25 C20 UNL 1 -1.570 3.593 5.213 1.00 0.00 C HETATM 26 C21 UNL 1 -1.277 4.812 6.001 1.00 0.00 C HETATM 27 C22 UNL 1 -1.822 6.103 5.544 1.00 0.00 C HETATM 28 C23 UNL 1 -0.952 7.205 6.207 1.00 0.00 C HETATM 29 C24 UNL 1 -1.579 8.547 5.882 1.00 0.00 C HETATM 30 C25 UNL 1 0.419 7.179 5.565 1.00 0.00 C HETATM 31 C26 UNL 1 -0.944 6.920 7.670 1.00 0.00 C HETATM 32 C27 UNL 1 -1.892 5.828 8.113 1.00 0.00 C HETATM 33 C28 UNL 1 -1.499 4.516 7.477 1.00 0.00 C HETATM 34 C29 UNL 1 -0.152 4.124 8.120 1.00 0.00 C HETATM 35 O6 UNL 1 -0.313 3.850 9.473 1.00 0.00 O HETATM 36 C30 UNL 1 -2.452 3.451 7.803 1.00 0.00 C HETATM 37 C31 UNL 1 -2.741 2.368 6.832 1.00 0.00 C HETATM 38 C32 UNL 1 -2.865 2.877 5.391 1.00 0.00 C HETATM 39 C33 UNL 1 -3.949 3.934 5.459 1.00 0.00 C HETATM 40 C34 UNL 1 -2.296 1.536 0.162 1.00 0.00 C HETATM 41 C35 UNL 1 -2.103 3.049 -0.030 1.00 0.00 C HETATM 42 C36 UNL 1 -3.140 1.174 -1.090 1.00 0.00 C HETATM 43 C37 UNL 1 -0.984 0.907 -0.097 1.00 0.00 C HETATM 44 O7 UNL 1 -0.689 0.793 -1.446 1.00 0.00 O HETATM 45 C38 UNL 1 0.461 1.374 -1.850 1.00 0.00 C HETATM 46 O8 UNL 1 1.325 0.366 -2.280 1.00 0.00 O HETATM 47 C39 UNL 1 1.433 0.296 -3.669 1.00 0.00 C HETATM 48 C40 UNL 1 2.217 -0.960 -3.950 1.00 0.00 C HETATM 49 O9 UNL 1 3.464 -0.929 -3.363 1.00 0.00 O HETATM 50 C41 UNL 1 2.140 1.467 -4.266 1.00 0.00 C HETATM 51 O10 UNL 1 3.453 1.210 -4.462 1.00 0.00 O HETATM 52 C42 UNL 1 3.952 1.389 -5.709 1.00 0.00 C HETATM 53 O11 UNL 1 4.899 2.401 -5.674 1.00 0.00 O HETATM 54 C43 UNL 1 6.006 2.171 -4.891 1.00 0.00 C HETATM 55 C44 UNL 1 5.682 2.127 -3.397 1.00 0.00 C HETATM 56 C45 UNL 1 6.695 0.911 -5.341 1.00 0.00 C HETATM 57 O12 UNL 1 6.357 -0.070 -4.375 1.00 0.00 O HETATM 58 C46 UNL 1 6.057 0.436 -6.622 1.00 0.00 C HETATM 59 O13 UNL 1 6.589 -0.713 -7.143 1.00 0.00 O HETATM 60 C47 UNL 1 4.558 0.201 -6.403 1.00 0.00 C HETATM 61 O14 UNL 1 4.002 -0.044 -7.650 1.00 0.00 O HETATM 62 C48 UNL 1 1.844 2.668 -3.371 1.00 0.00 C HETATM 63 O15 UNL 1 1.806 3.835 -4.124 1.00 0.00 O HETATM 64 C49 UNL 1 0.415 2.522 -2.795 1.00 0.00 C HETATM 65 O16 UNL 1 -0.409 2.360 -3.882 1.00 0.00 O HETATM 66 C50 UNL 1 -2.123 -3.618 0.202 1.00 0.00 C HETATM 67 O17 UNL 1 -3.525 -3.481 0.163 1.00 0.00 O HETATM 68 C51 UNL 1 -1.810 -4.903 -0.490 1.00 0.00 C HETATM 69 O18 UNL 1 -2.898 -5.791 -0.300 1.00 0.00 O HETATM 70 C52 UNL 1 0.240 -7.811 -1.990 1.00 0.00 C HETATM 71 O19 UNL 1 -0.512 -8.910 -2.396 1.00 0.00 O HETATM 72 C53 UNL 1 1.726 -8.085 -2.057 1.00 0.00 C HETATM 73 O20 UNL 1 1.914 -9.133 -2.961 1.00 0.00 O HETATM 74 C54 UNL 1 2.391 -6.857 -2.660 1.00 0.00 C HETATM 75 O21 UNL 1 3.759 -7.124 -2.721 1.00 0.00 O HETATM 76 H1 UNL 1 1.791 -5.163 -5.511 1.00 0.00 H HETATM 77 H2 UNL 1 3.451 -5.823 -5.191 1.00 0.00 H HETATM 78 H3 UNL 1 2.656 -4.753 -3.952 1.00 0.00 H HETATM 79 H4 UNL 1 2.065 -7.611 -4.616 1.00 0.00 H HETATM 80 H5 UNL 1 -1.253 -6.793 -3.064 1.00 0.00 H HETATM 81 H6 UNL 1 -2.102 -5.520 -2.470 1.00 0.00 H HETATM 82 H7 UNL 1 -0.477 -3.178 -2.968 1.00 0.00 H HETATM 83 H8 UNL 1 -2.149 -4.456 -4.453 1.00 0.00 H HETATM 84 H9 UNL 1 -2.438 -2.655 -4.385 1.00 0.00 H HETATM 85 H10 UNL 1 -4.053 -3.171 -2.740 1.00 0.00 H HETATM 86 H11 UNL 1 -0.464 -2.447 -0.386 1.00 0.00 H HETATM 87 H12 UNL 1 -0.045 -1.002 0.352 1.00 0.00 H HETATM 88 H13 UNL 1 -0.237 -0.120 2.553 1.00 0.00 H HETATM 89 H14 UNL 1 -1.212 -1.509 2.282 1.00 0.00 H HETATM 90 H15 UNL 1 -3.200 -1.187 3.812 1.00 0.00 H HETATM 91 H16 UNL 1 -3.119 -1.675 2.153 1.00 0.00 H HETATM 92 H17 UNL 1 -4.398 -0.582 2.500 1.00 0.00 H HETATM 93 H18 UNL 1 -3.979 0.717 1.078 1.00 0.00 H HETATM 94 H19 UNL 1 -4.382 2.917 1.344 1.00 0.00 H HETATM 95 H20 UNL 1 -2.798 3.305 2.039 1.00 0.00 H HETATM 96 H21 UNL 1 -4.659 3.289 3.549 1.00 0.00 H HETATM 97 H22 UNL 1 -5.036 1.621 3.189 1.00 0.00 H HETATM 98 H23 UNL 1 -4.769 0.288 4.577 1.00 0.00 H HETATM 99 H24 UNL 1 -3.487 0.286 5.939 1.00 0.00 H HETATM 100 H25 UNL 1 -4.811 1.456 5.825 1.00 0.00 H HETATM 101 H26 UNL 1 -1.763 0.279 4.444 1.00 0.00 H HETATM 102 H27 UNL 1 -0.641 2.268 2.521 1.00 0.00 H HETATM 103 H28 UNL 1 0.136 1.322 3.777 1.00 0.00 H HETATM 104 H29 UNL 1 0.278 3.702 4.351 1.00 0.00 H HETATM 105 H30 UNL 1 -0.141 4.998 5.974 1.00 0.00 H HETATM 106 H31 UNL 1 -2.818 6.403 5.846 1.00 0.00 H HETATM 107 H32 UNL 1 -1.615 6.224 4.459 1.00 0.00 H HETATM 108 H33 UNL 1 -1.353 9.308 6.654 1.00 0.00 H HETATM 109 H34 UNL 1 -2.699 8.423 5.866 1.00 0.00 H HETATM 110 H35 UNL 1 -1.304 8.889 4.863 1.00 0.00 H HETATM 111 H36 UNL 1 1.198 6.799 6.262 1.00 0.00 H HETATM 112 H37 UNL 1 0.407 6.488 4.698 1.00 0.00 H HETATM 113 H38 UNL 1 0.687 8.184 5.141 1.00 0.00 H HETATM 114 H39 UNL 1 -1.229 7.898 8.173 1.00 0.00 H HETATM 115 H40 UNL 1 0.101 6.756 8.050 1.00 0.00 H HETATM 116 H41 UNL 1 -1.745 5.762 9.233 1.00 0.00 H HETATM 117 H42 UNL 1 -2.925 6.137 7.870 1.00 0.00 H HETATM 118 H43 UNL 1 0.185 3.141 7.667 1.00 0.00 H HETATM 119 H44 UNL 1 0.645 4.827 7.898 1.00 0.00 H HETATM 120 H45 UNL 1 0.042 4.560 10.032 1.00 0.00 H HETATM 121 H46 UNL 1 -2.045 2.901 8.723 1.00 0.00 H HETATM 122 H47 UNL 1 -3.381 3.920 8.265 1.00 0.00 H HETATM 123 H48 UNL 1 -1.906 1.618 6.899 1.00 0.00 H HETATM 124 H49 UNL 1 -3.626 1.855 7.221 1.00 0.00 H HETATM 125 H50 UNL 1 -3.901 4.689 4.660 1.00 0.00 H HETATM 126 H51 UNL 1 -3.904 4.457 6.459 1.00 0.00 H HETATM 127 H52 UNL 1 -4.984 3.539 5.456 1.00 0.00 H HETATM 128 H53 UNL 1 -1.287 3.461 0.557 1.00 0.00 H HETATM 129 H54 UNL 1 -1.805 3.164 -1.108 1.00 0.00 H HETATM 130 H55 UNL 1 -3.051 3.611 0.040 1.00 0.00 H HETATM 131 H56 UNL 1 -3.985 1.918 -1.148 1.00 0.00 H HETATM 132 H57 UNL 1 -2.538 1.306 -1.988 1.00 0.00 H HETATM 133 H58 UNL 1 -3.615 0.191 -0.963 1.00 0.00 H HETATM 134 H59 UNL 1 -0.177 1.561 0.291 1.00 0.00 H HETATM 135 H60 UNL 1 0.956 1.797 -0.921 1.00 0.00 H HETATM 136 H61 UNL 1 0.433 0.112 -4.143 1.00 0.00 H HETATM 137 H62 UNL 1 2.342 -1.060 -5.045 1.00 0.00 H HETATM 138 H63 UNL 1 1.637 -1.872 -3.642 1.00 0.00 H HETATM 139 H64 UNL 1 3.696 -1.759 -2.871 1.00 0.00 H HETATM 140 H65 UNL 1 1.597 1.716 -5.235 1.00 0.00 H HETATM 141 H66 UNL 1 3.164 1.776 -6.437 1.00 0.00 H HETATM 142 H67 UNL 1 6.722 3.054 -4.961 1.00 0.00 H HETATM 143 H68 UNL 1 6.665 2.303 -2.863 1.00 0.00 H HETATM 144 H69 UNL 1 5.270 1.169 -3.076 1.00 0.00 H HETATM 145 H70 UNL 1 5.046 2.995 -3.134 1.00 0.00 H HETATM 146 H71 UNL 1 7.781 0.991 -5.412 1.00 0.00 H HETATM 147 H72 UNL 1 6.521 -0.945 -4.819 1.00 0.00 H HETATM 148 H73 UNL 1 6.140 1.253 -7.363 1.00 0.00 H HETATM 149 H74 UNL 1 6.045 -0.934 -7.951 1.00 0.00 H HETATM 150 H75 UNL 1 4.524 -0.745 -5.837 1.00 0.00 H HETATM 151 H76 UNL 1 4.337 0.572 -8.365 1.00 0.00 H HETATM 152 H77 UNL 1 2.556 2.805 -2.559 1.00 0.00 H HETATM 153 H78 UNL 1 2.708 4.251 -4.091 1.00 0.00 H HETATM 154 H79 UNL 1 0.272 3.465 -2.232 1.00 0.00 H HETATM 155 H80 UNL 1 -1.319 2.669 -3.754 1.00 0.00 H HETATM 156 H81 UNL 1 -1.839 -3.629 1.267 1.00 0.00 H HETATM 157 H82 UNL 1 -3.925 -3.728 1.031 1.00 0.00 H HETATM 158 H83 UNL 1 -0.988 -5.383 0.117 1.00 0.00 H HETATM 159 H84 UNL 1 -3.716 -5.298 -0.577 1.00 0.00 H HETATM 160 H85 UNL 1 0.007 -7.636 -0.925 1.00 0.00 H HETATM 161 H86 UNL 1 -0.851 -8.836 -3.322 1.00 0.00 H HETATM 162 H87 UNL 1 2.176 -8.392 -1.115 1.00 0.00 H HETATM 163 H88 UNL 1 1.199 -9.219 -3.629 1.00 0.00 H HETATM 164 H89 UNL 1 2.148 -6.009 -1.992 1.00 0.00 H HETATM 165 H90 UNL 1 3.931 -8.059 -2.919 1.00 0.00 H CONECT 1 2 76 77 78 CONECT 2 3 74 79 CONECT 3 4 CONECT 4 5 70 80 CONECT 5 6 CONECT 6 7 68 81 CONECT 7 8 10 82 CONECT 8 9 83 84 CONECT 9 85 CONECT 10 11 CONECT 11 12 66 86 CONECT 12 13 CONECT 13 14 43 87 CONECT 14 15 88 89 CONECT 15 16 17 22 CONECT 16 90 91 92 CONECT 17 18 40 93 CONECT 18 19 94 95 CONECT 19 20 96 97 CONECT 20 21 22 38 CONECT 21 98 99 100 CONECT 22 23 101 CONECT 23 24 102 103 CONECT 24 25 25 104 CONECT 25 26 38 CONECT 26 27 33 105 CONECT 27 28 106 107 CONECT 28 29 30 31 CONECT 29 108 109 110 CONECT 30 111 112 113 CONECT 31 32 114 115 CONECT 32 33 116 117 CONECT 33 34 36 CONECT 34 35 118 119 CONECT 35 120 CONECT 36 37 121 122 CONECT 37 38 123 124 CONECT 38 39 CONECT 39 125 126 127 CONECT 40 41 42 43 CONECT 41 128 129 130 CONECT 42 131 132 133 CONECT 43 44 134 CONECT 44 45 CONECT 45 46 64 135 CONECT 46 47 CONECT 47 48 50 136 CONECT 48 49 137 138 CONECT 49 139 CONECT 50 51 62 140 CONECT 51 52 CONECT 52 53 60 141 CONECT 53 54 CONECT 54 55 56 142 CONECT 55 143 144 145 CONECT 56 57 58 146 CONECT 57 147 CONECT 58 59 60 148 CONECT 59 149 CONECT 60 61 150 CONECT 61 151 CONECT 62 63 64 152 CONECT 63 153 CONECT 64 65 154 CONECT 65 155 CONECT 66 67 68 156 CONECT 67 157 CONECT 68 69 158 CONECT 69 159 CONECT 70 71 72 160 CONECT 71 161 CONECT 72 73 74 162 CONECT 73 163 CONECT 74 75 164 CONECT 75 165 END SMILES for HMDB0034527 (Melilotin)CC1OC(OC2C(CO)OC(OC3CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CO)CCC54C)C(C)(C)C3OC3OC(CO)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O INCHI for HMDB0034527 (Melilotin)InChI=1S/C54H90O21/c1-23-32(58)34(60)38(64)45(68-23)73-42-28(20-55)71-47(40(66)36(42)62)70-27-19-51(7)30(12-13-53(9)31(51)11-10-25-26-18-49(3,4)14-16-54(26,22-57)17-15-52(25,53)8)50(5,6)44(27)75-48-41(67)37(63)43(29(21-56)72-48)74-46-39(65)35(61)33(59)24(2)69-46/h10,23-24,26-48,55-67H,11-22H2,1-9H3 3D Structure for HMDB0034527 (Melilotin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C54H90O21 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1075.2798 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1074.597459942 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-({6-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-2-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-({6-[(3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-2-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 86264-32-6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC(OC2C(CO)OC(OC3CC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CO)CCC54C)C(C)(C)C3OC3OC(CO)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H90O21/c1-23-32(58)34(60)38(64)45(68-23)73-42-28(20-55)71-47(40(66)36(42)62)70-27-19-51(7)30(12-13-53(9)31(51)11-10-25-26-18-49(3,4)14-16-54(26,22-57)17-15-52(25,53)8)50(5,6)44(27)75-48-41(67)37(63)43(29(21-56)72-48)74-46-39(65)35(61)33(59)24(2)69-46/h10,23-24,26-48,55-67H,11-22H2,1-9H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | IQEJZVREAFVGNP-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Terpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpene saponins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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
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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 | FDB013028 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 131751575 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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