Showing metabocard for Trifucosyllacto-N-hexaose (HMDB0006621)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2007-05-25 14:59:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:18:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0006621 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trifucosyllacto-N-hexaose | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trifucosyllacto-N-hexaose belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Trifucosyllacto-N-hexaose has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make trifucosyllacto-N-hexaose a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Trifucosyllacto-N-hexaose. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0006621 (Trifucosyllacto-N-hexaose)Mrv0541 02231220462D 103110 0 0 0 0 999 V2000 19.8133 -10.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -7.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3843 -10.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2421 -8.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3843 -12.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5758 -6.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2409 -14.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9553 -13.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0975 -13.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0975 -15.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6383 -6.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9567 -9.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -12.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9553 -10.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -10.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -4.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7547 -13.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 -16.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2421 -10.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1633 -4.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6383 -4.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6711 -7.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1001 -8.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.1001 -10.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2409 -16.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5331 -11.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6686 -15.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2882 -6.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9257 -5.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9083 -11.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6686 -17.5683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8476 -12.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0975 -18.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1133 -4.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6699 -9.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2882 -3.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2421 -13.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3843 -13.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 -11.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5264 -18.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -15.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3843 -15.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9567 -14.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3843 -8.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5264 -12.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -8.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0987 -8.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5278 -8.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0987 -9.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5278 -9.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3843 -10.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6699 -11.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 -13.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4008 -6.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6699 -12.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0987 -11.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 -14.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5264 -13.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -6.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2409 -13.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0987 -12.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5264 -15.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4008 -5.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9567 -8.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2421 -10.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5758 -5.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9553 -12.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1633 -6.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6711 -8.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3856 -8.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2850 -13.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0975 -15.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3856 -9.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6711 -10.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0508 -5.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5264 -15.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0029 -12.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3830 -16.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8757 -5.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3382 -6.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1904 -12.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3830 -17.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8133 -13.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6699 -8.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6601 -13.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0975 -17.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9423 -13.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 -17.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2882 -4.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8757 -4.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0508 -4.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6711 -10.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5278 -13.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0987 -13.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8120 -12.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9553 -8.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5264 -17.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4120 -14.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6383 -3.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5278 -14.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0987 -14.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0975 -12.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2421 -15.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 46 1 0 0 0 0 2 54 1 0 0 0 0 3 49 1 0 0 0 0 3 51 1 0 0 0 0 4 48 1 0 0 0 0 4 64 1 0 0 0 0 5 55 1 0 0 0 0 5 61 1 0 0 0 0 6 54 1 0 0 0 0 6 68 1 0 0 0 0 7 60 1 0 0 0 0 7 62 1 0 0 0 0 8 60 1 0 0 0 0 8 67 1 0 0 0 0 9 53 1 0 0 0 0 9 71 1 0 0 0 0 10 57 1 0 0 0 0 10 72 1 0 0 0 0 11 59 1 0 0 0 0 11 75 1 0 0 0 0 12 64 1 0 0 0 0 12 74 1 0 0 0 0 13 61 1 0 0 0 0 13 83 1 0 0 0 0 14 52 1 0 0 0 0 15 56 1 0 0 0 0 16 63 1 0 0 0 0 17 71 1 0 0 0 0 17 87 1 0 0 0 0 18 72 1 0 0 0 0 18 88 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 21 75 1 0 0 0 0 21 91 1 0 0 0 0 22 69 1 0 0 0 0 23 70 1 0 0 0 0 24 73 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 27 78 1 0 0 0 0 28 79 1 0 0 0 0 29 80 1 0 0 0 0 30 81 1 0 0 0 0 31 82 1 0 0 0 0 32 85 1 0 0 0 0 33 86 1 0 0 0 0 34 89 1 0 0 0 0 35 84 2 0 0 0 0 36 90 1 0 0 0 0 37 93 1 0 0 0 0 38 94 1 0 0 0 0 39 95 2 0 0 0 0 40 97 1 0 0 0 0 41100 1 0 0 0 0 42101 1 0 0 0 0 43103 2 0 0 0 0 44 47 1 0 0 0 0 44 84 1 0 0 0 0 45 58 1 0 0 0 0 45 95 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 50 1 0 0 0 0 50 65 1 0 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 52 55 1 0 0 0 0 53 57 1 0 0 0 0 53 58 1 0 0 0 0 54 59 1 0 0 0 0 55 67 1 0 0 0 0 56 61 1 0 0 0 0 57 62 1 0 0 0 0 58 60 1 0 0 0 0 59 63 1 0 0 0 0 62 76 1 0 0 0 0 63 66 1 0 0 0 0 64 69 1 0 0 0 0 66 68 1 0 0 0 0 68 80 1 0 0 0 0 69 70 1 0 0 0 0 70 73 1 0 0 0 0 71 77 1 0 0 0 0 72 78 1 0 0 0 0 73 74 1 0 0 0 0 74 92 1 0 0 0 0 75 79 1 0 0 0 0 77 81 1 0 0 0 0 78 82 1 0 0 0 0 79 89 1 0 0 0 0 81 85 1 0 0 0 0 82 86 1 0 0 0 0 83 93 1 0 0 0 0 83 94 1 0 0 0 0 84 96 1 0 0 0 0 85 87 1 0 0 0 0 86 88 1 0 0 0 0 87 98 1 0 0 0 0 88 97 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 99 1 0 0 0 0 93100 1 0 0 0 0 94101 1 0 0 0 0 95102 1 0 0 0 0 100103 1 0 0 0 0 M END 3D MOL for HMDB0006621 (Trifucosyllacto-N-hexaose)HMDB0006621
RDKit 3D
Trifucosyllacto-N-hexaose
201208 0 0 0 0 0 0 0 0999 V2000
-5.5263 4.1994 -1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2434 2.7292 -1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8425 2.0053 -2.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4453 2.1509 -0.4474 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1885 0.7518 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9626 0.6416 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 -0.5289 0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1193 -0.2308 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3243 -1.4837 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0023 -2.0399 0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1365 -2.8690 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1753 -3.8139 -0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 -5.1113 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 -5.6983 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 -5.6387 -1.4081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 -5.1159 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7222 -5.8159 0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 -5.9761 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1327 -5.8683 -2.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 -5.6358 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 -6.5625 -1.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6158 -5.7450 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 -6.5781 0.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 -2.0515 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0807 -1.8016 1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 -0.7432 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 0.0755 -0.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 1.4156 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 2.0340 -1.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 2.0837 -2.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4671 0.8465 -3.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8597 -0.0262 -2.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8809 2.9551 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 3.3122 -2.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9321 4.6654 -3.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 4.7713 -4.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1743 4.6790 -5.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9308 4.9663 -6.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1719 5.7205 -4.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5837 6.5581 -5.6663 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4830 6.5076 -3.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3862 7.3551 -2.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0381 5.4759 -2.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5699 6.2308 -1.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1413 2.4812 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0528 1.4437 -0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2079 1.8243 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2385 1.6374 1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2191 2.5010 2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6566 2.0157 3.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1710 0.7340 3.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3716 2.7754 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6096 2.6736 1.8713 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5363 2.0109 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4475 2.8905 -1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3802 1.0169 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4565 -0.0495 0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4945 -1.3265 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6292 -1.8737 0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7818 -3.1653 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0273 -3.7606 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6316 -4.0518 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5999 -4.1877 2.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3031 -3.4488 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2905 -4.1192 1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2977 -2.0136 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5632 -2.0391 2.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8910 2.0519 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 1.2410 1.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1514 1.5949 2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5803 0.7368 3.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 2.7130 2.8299 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1013 -1.0630 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 -2.0880 -2.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 0.8260 1.9879 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1465 0.0730 2.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8757 -1.3924 2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8771 -2.1388 3.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4507 0.4301 1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5405 -0.0819 2.5138 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3270 0.9162 3.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4852 0.7519 4.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1491 1.7018 5.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2049 2.8707 5.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0783 2.5418 6.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3582 2.1956 4.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3902 2.5160 5.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7896 1.1537 3.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1090 -0.0173 4.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6723 1.0275 2.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6804 2.1464 1.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4069 0.1334 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5546 -1.2056 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6868 -1.4415 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2913 -2.0042 -1.9048 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3750 -2.0859 -2.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1273 -1.1442 -3.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6898 -1.7424 -2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7098 -2.1886 -2.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8459 -2.5514 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9825 -2.1686 -0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6054 -2.3940 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9455 -3.6165 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5361 4.2664 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3990 4.6644 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7745 4.6017 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7812 2.7701 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9580 0.2149 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3004 1.4941 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 0.1709 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 0.4956 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 -2.2124 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2922 -3.2977 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1140 -5.2519 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 -6.8029 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7551 -6.4022 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9728 -5.2336 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -4.0711 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0249 -5.9384 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4869 -7.0712 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 -6.7453 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2328 -4.6666 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 -7.1431 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2647 -5.1080 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1100 -2.5749 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 -1.9516 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 -0.1803 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 1.6546 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5464 2.6735 -3.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3785 1.0874 -3.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7624 0.2829 -3.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 -0.4541 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 3.9405 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 5.1131 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6401 3.6693 -5.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5122 4.0726 -7.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2574 5.8341 -6.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8850 5.2776 -7.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0445 5.2232 -4.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5564 6.8072 -5.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 7.0098 -3.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8949 8.2194 -2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9305 4.8856 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7675 5.7349 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6007 3.3462 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3322 2.9381 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6366 3.4547 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8427 2.1624 4.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5240 2.6809 3.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8924 0.2244 4.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3503 3.8940 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7999 1.7694 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5141 1.5071 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0496 2.4852 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3203 0.8367 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4629 -1.7048 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8747 -3.1349 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9015 -3.5376 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2021 -3.3115 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8924 -4.8633 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7487 -5.0252 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4334 -4.6339 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1661 -3.4544 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 -3.7449 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3494 -1.4982 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3449 -1.1845 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4756 3.0062 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7460 0.3201 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 1.3112 4.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4681 0.1415 3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7974 0.0188 3.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2913 -0.1852 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2430 -2.0486 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 0.4046 3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9270 -1.6247 3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7495 -1.8121 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5028 -3.0460 3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4947 1.5512 1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8113 1.8769 2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5185 1.3557 6.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7696 3.6191 5.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9935 3.3526 4.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2940 2.9479 5.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0787 3.1537 3.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0681 2.4804 6.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6576 1.6012 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3503 -0.7066 3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8214 0.1250 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8005 2.3614 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2779 0.6881 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1920 -0.4700 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4400 -3.1470 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9136 -1.2383 -4.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1137 -0.1169 -3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1122 -1.3755 -4.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8553 -0.6703 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5149 -1.6427 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9751 -3.6131 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6135 -1.6511 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8297 -1.9485 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4066 -4.3450 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
13 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 2 0
11 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
33 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
49 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
45 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 2 0
26 73 1 0
73 74 1 0
6 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
76 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
83 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
79 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
98100 1 0
100101 1 0
100102 1 0
102103 1 0
92 5 1 0
102 94 1 0
73 9 1 0
90 81 1 0
68 28 1 0
43 35 1 0
56 47 1 0
66 58 1 0
1104 1 0
1105 1 0
1106 1 0
4107 1 0
5108 1 0
6109 1 0
8110 1 0
8111 1 0
9112 1 0
11113 1 0
13114 1 0
14115 1 0
15116 1 0
16117 1 0
16118 1 0
17119 1 0
18120 1 0
19121 1 0
20122 1 0
21123 1 0
22124 1 0
24125 1 0
25126 1 0
26127 1 0
28128 1 0
30129 1 0
31130 1 0
31131 1 0
32132 1 0
33133 1 0
35134 1 0
37135 1 0
38136 1 0
38137 1 0
38138 1 0
39139 1 0
40140 1 0
41141 1 0
42142 1 0
43143 1 0
44144 1 0
45145 1 0
47146 1 0
49147 1 0
50148 1 0
50149 1 0
51150 1 0
52151 1 0
53152 1 0
54153 1 0
55154 1 0
56155 1 0
58156 1 0
60157 1 0
61158 1 0
61159 1 0
61160 1 0
62161 1 0
63162 1 0
64163 1 0
65164 1 0
66165 1 0
67166 1 0
68167 1 0
69168 1 0
71169 1 0
71170 1 0
71171 1 0
73172 1 0
74173 1 0
76174 1 0
77175 1 0
77176 1 0
78177 1 0
79178 1 0
81179 1 0
83180 1 0
84181 1 0
84182 1 0
85183 1 0
86184 1 0
87185 1 0
88186 1 0
89187 1 0
90188 1 0
91189 1 0
92190 1 0
94191 1 0
96192 1 0
97193 1 0
97194 1 0
97195 1 0
98196 1 0
99197 1 0
100198 1 0
101199 1 0
102200 1 0
103201 1 0
M END
3D SDF for HMDB0006621 (Trifucosyllacto-N-hexaose)
Mrv0541 02231220462D
103110 0 0 0 0 999 V2000
19.8133 -10.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8133 -7.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3843 -10.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2421 -8.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3843 -12.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5758 -6.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2409 -14.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9553 -13.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0975 -13.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0975 -15.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6383 -6.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9567 -9.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8133 -12.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9553 -10.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8133 -10.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8133 -4.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7547 -13.9322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8120 -16.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2421 -10.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1633 -4.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6383 -4.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6711 -7.6683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1001 -8.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1001 -10.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2409 -16.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5331 -11.8929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6686 -15.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2882 -6.2395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9257 -5.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9083 -11.6063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6686 -17.5683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8476 -12.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0975 -18.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1133 -4.8105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6699 -9.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2882 -3.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2421 -13.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3843 -13.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8120 -11.3808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5264 -18.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8133 -15.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3843 -15.0934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9567 -14.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3843 -8.4933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5264 -12.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.8133 -8.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0987 -8.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5278 -8.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0987 -9.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5278 -9.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3843 -10.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6699 -11.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8120 -13.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4008 -6.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6699 -12.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0987 -11.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8120 -14.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5264 -13.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8133 -6.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2409 -13.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0987 -12.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5264 -15.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4008 -5.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9567 -8.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2421 -10.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5758 -5.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9553 -12.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1633 -6.2395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6711 -8.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3856 -8.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2850 -13.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0975 -15.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3856 -9.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6711 -10.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0508 -5.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5264 -15.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0029 -12.5248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3830 -16.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8757 -5.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3382 -6.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1904 -12.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3830 -17.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8133 -13.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6699 -8.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6601 -13.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0975 -17.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9423 -13.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8120 -17.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2882 -4.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.8757 -4.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0508 -4.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6711 -10.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5278 -13.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0987 -13.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8120 -12.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9553 -8.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5264 -17.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4120 -14.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6383 -3.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5278 -14.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0987 -14.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0975 -12.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2421 -15.0934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 49 1 0 0 0 0
1 50 1 0 0 0 0
2 46 1 0 0 0 0
2 54 1 0 0 0 0
3 49 1 0 0 0 0
3 51 1 0 0 0 0
4 48 1 0 0 0 0
4 64 1 0 0 0 0
5 55 1 0 0 0 0
5 61 1 0 0 0 0
6 54 1 0 0 0 0
6 68 1 0 0 0 0
7 60 1 0 0 0 0
7 62 1 0 0 0 0
8 60 1 0 0 0 0
8 67 1 0 0 0 0
9 53 1 0 0 0 0
9 71 1 0 0 0 0
10 57 1 0 0 0 0
10 72 1 0 0 0 0
11 59 1 0 0 0 0
11 75 1 0 0 0 0
12 64 1 0 0 0 0
12 74 1 0 0 0 0
13 61 1 0 0 0 0
13 83 1 0 0 0 0
14 52 1 0 0 0 0
15 56 1 0 0 0 0
16 63 1 0 0 0 0
17 71 1 0 0 0 0
17 87 1 0 0 0 0
18 72 1 0 0 0 0
18 88 1 0 0 0 0
19 65 1 0 0 0 0
20 66 1 0 0 0 0
21 75 1 0 0 0 0
21 91 1 0 0 0 0
22 69 1 0 0 0 0
23 70 1 0 0 0 0
24 73 1 0 0 0 0
25 76 1 0 0 0 0
26 77 1 0 0 0 0
27 78 1 0 0 0 0
28 79 1 0 0 0 0
29 80 1 0 0 0 0
30 81 1 0 0 0 0
31 82 1 0 0 0 0
32 85 1 0 0 0 0
33 86 1 0 0 0 0
34 89 1 0 0 0 0
35 84 2 0 0 0 0
36 90 1 0 0 0 0
37 93 1 0 0 0 0
38 94 1 0 0 0 0
39 95 2 0 0 0 0
40 97 1 0 0 0 0
41100 1 0 0 0 0
42101 1 0 0 0 0
43103 2 0 0 0 0
44 47 1 0 0 0 0
44 84 1 0 0 0 0
45 58 1 0 0 0 0
45 95 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
47 49 1 0 0 0 0
48 50 1 0 0 0 0
50 65 1 0 0 0 0
51 52 1 0 0 0 0
51 56 1 0 0 0 0
52 55 1 0 0 0 0
53 57 1 0 0 0 0
53 58 1 0 0 0 0
54 59 1 0 0 0 0
55 67 1 0 0 0 0
56 61 1 0 0 0 0
57 62 1 0 0 0 0
58 60 1 0 0 0 0
59 63 1 0 0 0 0
62 76 1 0 0 0 0
63 66 1 0 0 0 0
64 69 1 0 0 0 0
66 68 1 0 0 0 0
68 80 1 0 0 0 0
69 70 1 0 0 0 0
70 73 1 0 0 0 0
71 77 1 0 0 0 0
72 78 1 0 0 0 0
73 74 1 0 0 0 0
74 92 1 0 0 0 0
75 79 1 0 0 0 0
77 81 1 0 0 0 0
78 82 1 0 0 0 0
79 89 1 0 0 0 0
81 85 1 0 0 0 0
82 86 1 0 0 0 0
83 93 1 0 0 0 0
83 94 1 0 0 0 0
84 96 1 0 0 0 0
85 87 1 0 0 0 0
86 88 1 0 0 0 0
87 98 1 0 0 0 0
88 97 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 99 1 0 0 0 0
93100 1 0 0 0 0
94101 1 0 0 0 0
95102 1 0 0 0 0
100103 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0006621
> <DATABASE_NAME>
hmdb
> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(NC(C)=O)C(OC3C(O)C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(OC5OC(C)C(O)C(O)C5O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)OC(CO)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C58H98N2O43/c1-13-27(71)34(78)39(83)53(89-13)98-46-23(11-66)95-52(26(60-17(5)68)48(46)101-58-50(38(82)32(76)21(9-64)93-58)103-55-41(85)36(80)29(73)15(3)91-55)102-49-33(77)24(96-57(43(49)87)97-44(19(70)7-62)30(74)18(69)6-61)12-88-51-25(59-16(4)67)47(100-54-40(84)35(79)28(72)14(2)90-54)45(22(10-65)94-51)99-56-42(86)37(81)31(75)20(8-63)92-56/h6,13-15,18-58,62-66,69-87H,7-12H2,1-5H3,(H,59,67)(H,60,68)
> <INCHI_KEY>
YOTBLRKYLWEPOA-UHFFFAOYSA-N
> <FORMULA>
C58H98N2O43
> <MOLECULAR_WEIGHT>
1511.3863
> <EXACT_MASS>
1510.554329892
> <JCHEM_ACCEPTOR_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
143.40016149661312
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
26
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-{[2-({[3-acetamido-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide
> <ALOGPS_LOGP>
-1.41
> <JCHEM_LOGP>
-15.170386215666662
> <ALOGPS_LOGS>
-0.99
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.653491059187827
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.278670193585992
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947516990657543
> <JCHEM_POLAR_SURFACE_AREA>
708.4700000000004
> <JCHEM_REFRACTIVITY>
314.22349999999966
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.56e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-{[2-({[3-acetamido-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0006621 (Trifucosyllacto-N-hexaose)HMDB0006621
RDKit 3D
Trifucosyllacto-N-hexaose
201208 0 0 0 0 0 0 0 0999 V2000
-5.5263 4.1994 -1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2434 2.7292 -1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8425 2.0053 -2.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4453 2.1509 -0.4474 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1885 0.7518 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9626 0.6416 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 -0.5289 0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1193 -0.2308 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3243 -1.4837 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0023 -2.0399 0.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1365 -2.8690 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1753 -3.8139 -0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2174 -5.1113 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6319 -5.6983 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1710 -5.6387 -1.4081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 -5.1159 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7222 -5.8159 0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 -5.9761 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1327 -5.8683 -2.2595 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 -5.6358 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 -6.5625 -1.8074 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6158 -5.7450 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4775 -6.5781 0.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 -2.0515 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0807 -1.8016 1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 -0.7432 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 0.0755 -0.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 1.4156 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7100 2.0340 -1.9843 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8585 2.0837 -2.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4671 0.8465 -3.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8597 -0.0262 -2.2669 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8809 2.9551 -1.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9549 3.3122 -2.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9321 4.6654 -3.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 4.7713 -4.4970 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1743 4.6790 -5.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9308 4.9663 -6.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1719 5.7205 -4.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5837 6.5581 -5.6663 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4830 6.5076 -3.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3862 7.3551 -2.9142 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0381 5.4759 -2.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5699 6.2308 -1.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1413 2.4812 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0528 1.4437 -0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2079 1.8243 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2385 1.6374 1.5675 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2191 2.5010 2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6566 2.0157 3.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1710 0.7340 3.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3716 2.7754 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6096 2.6736 1.8713 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5363 2.0109 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4475 2.8905 -1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3802 1.0169 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4565 -0.0495 0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4945 -1.3265 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6292 -1.8737 0.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7818 -3.1653 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0273 -3.7606 1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6316 -4.0518 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5999 -4.1877 2.2163 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3031 -3.4488 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2905 -4.1192 1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2977 -2.0136 0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5632 -2.0391 2.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8910 2.0519 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 1.2410 1.2109 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1514 1.5949 2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5803 0.7368 3.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6200 2.7130 2.8299 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1013 -1.0630 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2663 -2.0880 -2.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1364 0.8260 1.9879 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1465 0.0730 2.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8757 -1.3924 2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8771 -2.1388 3.1635 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4507 0.4301 1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5405 -0.0819 2.5138 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3270 0.9162 3.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4852 0.7519 4.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1491 1.7018 5.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2049 2.8707 5.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0783 2.5418 6.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3582 2.1956 4.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3902 2.5160 5.2884 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7896 1.1537 3.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1090 -0.0173 4.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6723 1.0275 2.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6804 2.1464 1.5625 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4069 0.1334 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5546 -1.2056 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6868 -1.4415 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2913 -2.0042 -1.9048 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3750 -2.0859 -2.7698 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1273 -1.1442 -3.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6898 -1.7424 -2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7098 -2.1886 -2.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8459 -2.5514 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9825 -2.1686 -0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6054 -2.3940 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9455 -3.6165 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5361 4.2664 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3990 4.6644 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7745 4.6017 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7812 2.7701 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9580 0.2149 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3004 1.4941 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4335 0.1709 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 0.4956 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 -2.2124 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2922 -3.2977 1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1140 -5.2519 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 -6.8029 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7551 -6.4022 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9728 -5.2336 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -4.0711 0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0249 -5.9384 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4869 -7.0712 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 -6.7453 -2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2328 -4.6666 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 -7.1431 -2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2647 -5.1080 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1100 -2.5749 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 -1.9516 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 -0.1803 0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 1.6546 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5464 2.6735 -3.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3785 1.0874 -3.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7624 0.2829 -3.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 -0.4541 -2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 3.9405 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 5.1131 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6401 3.6693 -5.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5122 4.0726 -7.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2574 5.8341 -6.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8850 5.2776 -7.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0445 5.2232 -4.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5564 6.8072 -5.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 7.0098 -3.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8949 8.2194 -2.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9305 4.8856 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7675 5.7349 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6007 3.3462 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3322 2.9381 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6366 3.4547 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8427 2.1624 4.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5240 2.6809 3.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8924 0.2244 4.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3503 3.8940 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7999 1.7694 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5141 1.5071 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0496 2.4852 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3203 0.8367 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4629 -1.7048 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8747 -3.1349 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9015 -3.5376 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2021 -3.3115 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8924 -4.8633 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7487 -5.0252 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4334 -4.6339 2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1661 -3.4544 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 -3.7449 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3494 -1.4982 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3449 -1.1845 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4756 3.0062 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7460 0.3201 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 1.3112 4.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4681 0.1415 3.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7974 0.0188 3.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2913 -0.1852 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2430 -2.0486 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2570 0.4046 3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9270 -1.6247 3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7495 -1.8121 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5028 -3.0460 3.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4947 1.5512 1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8113 1.8769 2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5185 1.3557 6.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7696 3.6191 5.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9935 3.3526 4.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2940 2.9479 5.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0787 3.1537 3.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0681 2.4804 6.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6576 1.6012 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3503 -0.7066 3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8214 0.1250 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8005 2.3614 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2779 0.6881 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1920 -0.4700 -0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4400 -3.1470 -3.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9136 -1.2383 -4.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1137 -0.1169 -3.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1122 -1.3755 -4.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8553 -0.6703 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5149 -1.6427 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9751 -3.6131 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6135 -1.6511 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8297 -1.9485 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4066 -4.3450 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
13 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 2 0
11 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
33 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
49 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
45 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 2 0
26 73 1 0
73 74 1 0
6 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
76 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
83 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 1 0
90 91 1 0
79 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
98100 1 0
100101 1 0
100102 1 0
102103 1 0
92 5 1 0
102 94 1 0
73 9 1 0
90 81 1 0
68 28 1 0
43 35 1 0
56 47 1 0
66 58 1 0
1104 1 0
1105 1 0
1106 1 0
4107 1 0
5108 1 0
6109 1 0
8110 1 0
8111 1 0
9112 1 0
11113 1 0
13114 1 0
14115 1 0
15116 1 0
16117 1 0
16118 1 0
17119 1 0
18120 1 0
19121 1 0
20122 1 0
21123 1 0
22124 1 0
24125 1 0
25126 1 0
26127 1 0
28128 1 0
30129 1 0
31130 1 0
31131 1 0
32132 1 0
33133 1 0
35134 1 0
37135 1 0
38136 1 0
38137 1 0
38138 1 0
39139 1 0
40140 1 0
41141 1 0
42142 1 0
43143 1 0
44144 1 0
45145 1 0
47146 1 0
49147 1 0
50148 1 0
50149 1 0
51150 1 0
52151 1 0
53152 1 0
54153 1 0
55154 1 0
56155 1 0
58156 1 0
60157 1 0
61158 1 0
61159 1 0
61160 1 0
62161 1 0
63162 1 0
64163 1 0
65164 1 0
66165 1 0
67166 1 0
68167 1 0
69168 1 0
71169 1 0
71170 1 0
71171 1 0
73172 1 0
74173 1 0
76174 1 0
77175 1 0
77176 1 0
78177 1 0
79178 1 0
81179 1 0
83180 1 0
84181 1 0
84182 1 0
85183 1 0
86184 1 0
87185 1 0
88186 1 0
89187 1 0
90188 1 0
91189 1 0
92190 1 0
94191 1 0
96192 1 0
97193 1 0
97194 1 0
97195 1 0
98196 1 0
99197 1 0
100198 1 0
101199 1 0
102200 1 0
103201 1 0
M END
PDB for HMDB0006621 (Trifucosyllacto-N-hexaose)HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 O UNK 0 36.985 -18.934 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 36.985 -14.314 0.000 0.00 0.00 O+0 HETATM 3 O UNK 0 34.317 -18.934 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 39.652 -15.854 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 34.317 -23.554 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 34.675 -12.980 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 30.316 -27.404 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 31.650 -25.094 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 26.315 -25.094 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 26.315 -28.174 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 38.525 -11.647 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 40.986 -18.164 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 36.985 -23.554 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 31.650 -20.474 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 36.985 -20.474 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 36.985 -8.980 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 23.809 -26.007 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 27.649 -30.484 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 39.652 -20.474 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 33.905 -8.980 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 38.525 -8.980 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 42.319 -14.314 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 44.987 -15.854 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 44.987 -18.934 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 30.316 -30.484 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 25.262 -22.200 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 23.648 -29.714 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 41.605 -11.647 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 31.595 -10.313 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 22.229 -21.665 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 23.648 -32.794 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 20.249 -24.025 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 26.315 -34.334 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 43.145 -8.980 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 32.984 -18.164 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 41.605 -6.312 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 39.652 -25.094 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 34.317 -25.094 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 27.649 -21.244 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 28.983 -34.334 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 36.985 -28.174 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 34.317 -28.174 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 40.986 -27.404 0.000 0.00 0.00 O+0 HETATM 44 N UNK 0 34.317 -15.854 0.000 0.00 0.00 N+0 HETATM 45 N UNK 0 28.983 -23.554 0.000 0.00 0.00 N+0 HETATM 46 C UNK 0 36.985 -15.854 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 35.651 -16.624 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 38.319 -16.624 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 35.651 -18.164 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 38.319 -18.164 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 34.317 -20.474 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 32.984 -21.244 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 27.649 -25.864 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 36.215 -12.981 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 32.984 -22.784 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 35.651 -21.244 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 27.649 -27.404 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 28.983 -25.094 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 36.985 -11.647 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 30.316 -25.864 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 35.651 -22.784 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 28.983 -28.174 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 36.215 -10.313 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 40.986 -16.624 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 39.652 -18.934 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 34.675 -10.313 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 31.650 -23.554 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 33.905 -11.647 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 42.319 -15.854 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 43.653 -16.624 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 24.799 -24.827 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 26.315 -29.714 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 43.653 -18.164 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 42.319 -18.934 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 39.295 -10.313 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 28.983 -29.714 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 24.272 -23.380 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 24.982 -30.484 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 40.835 -10.313 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 32.365 -11.647 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 22.755 -23.112 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 24.982 -32.024 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 36.985 -25.094 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 32.984 -16.624 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 21.766 -24.292 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 26.315 -32.794 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 22.292 -25.739 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 27.649 -32.024 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 41.605 -8.980 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 40.835 -7.646 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 39.295 -7.646 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 42.319 -20.474 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 38.319 -25.864 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 35.651 -25.864 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 27.649 -22.784 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 31.650 -15.854 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 28.983 -32.794 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 21.302 -26.919 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 38.525 -6.312 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 38.319 -27.404 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 35.651 -27.404 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 26.315 -23.554 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 39.652 -28.174 0.000 0.00 0.00 C+0 CONECT 1 49 50 CONECT 2 46 54 CONECT 3 49 51 CONECT 4 48 64 CONECT 5 55 61 CONECT 6 54 68 CONECT 7 60 62 CONECT 8 60 67 CONECT 9 53 71 CONECT 10 57 72 CONECT 11 59 75 CONECT 12 64 74 CONECT 13 61 83 CONECT 14 52 CONECT 15 56 CONECT 16 63 CONECT 17 71 87 CONECT 18 72 88 CONECT 19 65 CONECT 20 66 CONECT 21 75 91 CONECT 22 69 CONECT 23 70 CONECT 24 73 CONECT 25 76 CONECT 26 77 CONECT 27 78 CONECT 28 79 CONECT 29 80 CONECT 30 81 CONECT 31 82 CONECT 32 85 CONECT 33 86 CONECT 34 89 CONECT 35 84 CONECT 36 90 CONECT 37 93 CONECT 38 94 CONECT 39 95 CONECT 40 97 CONECT 41 100 CONECT 42 101 CONECT 43 103 CONECT 44 47 84 CONECT 45 58 95 CONECT 46 2 47 48 CONECT 47 44 46 49 CONECT 48 4 46 50 CONECT 49 1 3 47 CONECT 50 1 48 65 CONECT 51 3 52 56 CONECT 52 14 51 55 CONECT 53 9 57 58 CONECT 54 2 6 59 CONECT 55 5 52 67 CONECT 56 15 51 61 CONECT 57 10 53 62 CONECT 58 45 53 60 CONECT 59 11 54 63 CONECT 60 7 8 58 CONECT 61 5 13 56 CONECT 62 7 57 76 CONECT 63 16 59 66 CONECT 64 4 12 69 CONECT 65 19 50 CONECT 66 20 63 68 CONECT 67 8 55 CONECT 68 6 66 80 CONECT 69 22 64 70 CONECT 70 23 69 73 CONECT 71 9 17 77 CONECT 72 10 18 78 CONECT 73 24 70 74 CONECT 74 12 73 92 CONECT 75 11 21 79 CONECT 76 25 62 CONECT 77 26 71 81 CONECT 78 27 72 82 CONECT 79 28 75 89 CONECT 80 29 68 CONECT 81 30 77 85 CONECT 82 31 78 86 CONECT 83 13 93 94 CONECT 84 35 44 96 CONECT 85 32 81 87 CONECT 86 33 82 88 CONECT 87 17 85 98 CONECT 88 18 86 97 CONECT 89 34 79 90 CONECT 90 36 89 91 CONECT 91 21 90 99 CONECT 92 74 CONECT 93 37 83 100 CONECT 94 38 83 101 CONECT 95 39 45 102 CONECT 96 84 CONECT 97 40 88 CONECT 98 87 CONECT 99 91 CONECT 100 41 93 103 CONECT 101 42 94 CONECT 102 95 CONECT 103 43 100 MASTER 0 0 0 0 0 0 0 0 103 0 220 0 END 3D PDB for HMDB0006621 (Trifucosyllacto-N-hexaose)COMPND HMDB0006621 HETATM 1 C1 UNL 1 -5.526 4.199 -1.922 1.00 0.00 C HETATM 2 C2 UNL 1 -5.243 2.729 -1.739 1.00 0.00 C HETATM 3 O1 UNL 1 -4.842 2.005 -2.658 1.00 0.00 O HETATM 4 N1 UNL 1 -5.445 2.151 -0.447 1.00 0.00 N HETATM 5 C3 UNL 1 -5.188 0.752 -0.207 1.00 0.00 C HETATM 6 C4 UNL 1 -3.963 0.642 0.650 1.00 0.00 C HETATM 7 O2 UNL 1 -3.284 -0.529 0.325 1.00 0.00 O HETATM 8 C5 UNL 1 -2.119 -0.231 -0.361 1.00 0.00 C HETATM 9 C6 UNL 1 -1.324 -1.484 -0.662 1.00 0.00 C HETATM 10 O3 UNL 1 -1.002 -2.040 0.592 1.00 0.00 O HETATM 11 C7 UNL 1 0.136 -2.869 0.478 1.00 0.00 C HETATM 12 O4 UNL 1 -0.175 -3.814 -0.459 1.00 0.00 O HETATM 13 C8 UNL 1 -0.217 -5.111 -0.067 1.00 0.00 C HETATM 14 C9 UNL 1 -1.632 -5.698 -0.143 1.00 0.00 C HETATM 15 O5 UNL 1 -2.171 -5.639 -1.408 1.00 0.00 O HETATM 16 C10 UNL 1 -2.495 -5.116 0.945 1.00 0.00 C HETATM 17 O6 UNL 1 -3.722 -5.816 0.984 1.00 0.00 O HETATM 18 C11 UNL 1 0.627 -5.976 -0.939 1.00 0.00 C HETATM 19 O7 UNL 1 0.133 -5.868 -2.260 1.00 0.00 O HETATM 20 C12 UNL 1 2.088 -5.636 -0.982 1.00 0.00 C HETATM 21 O8 UNL 1 2.755 -6.562 -1.807 1.00 0.00 O HETATM 22 C13 UNL 1 2.616 -5.745 0.380 1.00 0.00 C HETATM 23 O9 UNL 1 3.478 -6.578 0.629 1.00 0.00 O HETATM 24 C14 UNL 1 1.381 -2.051 0.211 1.00 0.00 C HETATM 25 O10 UNL 1 2.081 -1.802 1.404 1.00 0.00 O HETATM 26 C15 UNL 1 0.974 -0.743 -0.391 1.00 0.00 C HETATM 27 O11 UNL 1 1.918 0.075 -0.866 1.00 0.00 O HETATM 28 C16 UNL 1 1.832 1.416 -0.742 1.00 0.00 C HETATM 29 O12 UNL 1 1.710 2.034 -1.984 1.00 0.00 O HETATM 30 C17 UNL 1 2.858 2.084 -2.690 1.00 0.00 C HETATM 31 C18 UNL 1 3.467 0.846 -3.255 1.00 0.00 C HETATM 32 O13 UNL 1 3.860 -0.026 -2.267 1.00 0.00 O HETATM 33 C19 UNL 1 3.881 2.955 -1.981 1.00 0.00 C HETATM 34 O14 UNL 1 4.955 3.312 -2.749 1.00 0.00 O HETATM 35 C20 UNL 1 4.932 4.665 -3.138 1.00 0.00 C HETATM 36 O15 UNL 1 4.952 4.771 -4.497 1.00 0.00 O HETATM 37 C21 UNL 1 6.174 4.679 -5.109 1.00 0.00 C HETATM 38 C22 UNL 1 5.931 4.966 -6.601 1.00 0.00 C HETATM 39 C23 UNL 1 7.172 5.721 -4.644 1.00 0.00 C HETATM 40 O16 UNL 1 7.584 6.558 -5.666 1.00 0.00 O HETATM 41 C24 UNL 1 6.483 6.508 -3.547 1.00 0.00 C HETATM 42 O17 UNL 1 7.386 7.355 -2.914 1.00 0.00 O HETATM 43 C25 UNL 1 6.038 5.476 -2.520 1.00 0.00 C HETATM 44 O18 UNL 1 5.570 6.231 -1.424 1.00 0.00 O HETATM 45 C26 UNL 1 4.141 2.481 -0.614 1.00 0.00 C HETATM 46 O19 UNL 1 5.053 1.444 -0.432 1.00 0.00 O HETATM 47 C27 UNL 1 6.208 1.824 0.134 1.00 0.00 C HETATM 48 O20 UNL 1 6.238 1.637 1.567 1.00 0.00 O HETATM 49 C28 UNL 1 7.219 2.501 2.057 1.00 0.00 C HETATM 50 C29 UNL 1 7.657 2.016 3.405 1.00 0.00 C HETATM 51 O21 UNL 1 8.171 0.734 3.424 1.00 0.00 O HETATM 52 C30 UNL 1 8.372 2.775 1.188 1.00 0.00 C HETATM 53 O22 UNL 1 9.610 2.674 1.871 1.00 0.00 O HETATM 54 C31 UNL 1 8.536 2.011 -0.072 1.00 0.00 C HETATM 55 O23 UNL 1 8.447 2.891 -1.155 1.00 0.00 O HETATM 56 C32 UNL 1 7.380 1.017 -0.303 1.00 0.00 C HETATM 57 O24 UNL 1 7.456 -0.050 0.495 1.00 0.00 O HETATM 58 C33 UNL 1 7.494 -1.327 0.197 1.00 0.00 C HETATM 59 O25 UNL 1 8.629 -1.874 0.883 1.00 0.00 O HETATM 60 C34 UNL 1 8.782 -3.165 0.401 1.00 0.00 C HETATM 61 C35 UNL 1 10.027 -3.761 1.026 1.00 0.00 C HETATM 62 C36 UNL 1 7.632 -4.052 0.835 1.00 0.00 C HETATM 63 O26 UNL 1 7.600 -4.188 2.216 1.00 0.00 O HETATM 64 C37 UNL 1 6.303 -3.449 0.415 1.00 0.00 C HETATM 65 O27 UNL 1 5.290 -4.119 1.098 1.00 0.00 O HETATM 66 C38 UNL 1 6.298 -2.014 0.893 1.00 0.00 C HETATM 67 O28 UNL 1 6.563 -2.039 2.269 1.00 0.00 O HETATM 68 C39 UNL 1 2.891 2.052 0.073 1.00 0.00 C HETATM 69 N2 UNL 1 3.300 1.241 1.211 1.00 0.00 N HETATM 70 C40 UNL 1 3.151 1.595 2.548 1.00 0.00 C HETATM 71 C41 UNL 1 3.580 0.737 3.677 1.00 0.00 C HETATM 72 O29 UNL 1 2.620 2.713 2.830 1.00 0.00 O HETATM 73 C42 UNL 1 -0.101 -1.063 -1.438 1.00 0.00 C HETATM 74 O30 UNL 1 0.266 -2.088 -2.286 1.00 0.00 O HETATM 75 O31 UNL 1 -4.136 0.826 1.988 1.00 0.00 O HETATM 76 C43 UNL 1 -5.146 0.073 2.569 1.00 0.00 C HETATM 77 C44 UNL 1 -4.876 -1.392 2.561 1.00 0.00 C HETATM 78 O32 UNL 1 -5.877 -2.139 3.163 1.00 0.00 O HETATM 79 C45 UNL 1 -6.451 0.430 1.866 1.00 0.00 C HETATM 80 O33 UNL 1 -7.540 -0.082 2.514 1.00 0.00 O HETATM 81 C46 UNL 1 -8.327 0.916 3.088 1.00 0.00 C HETATM 82 O34 UNL 1 -8.485 0.752 4.436 1.00 0.00 O HETATM 83 C47 UNL 1 -9.149 1.702 5.132 1.00 0.00 C HETATM 84 C48 UNL 1 -8.205 2.871 5.361 1.00 0.00 C HETATM 85 O35 UNL 1 -7.078 2.542 6.069 1.00 0.00 O HETATM 86 C49 UNL 1 -10.358 2.196 4.394 1.00 0.00 C HETATM 87 O36 UNL 1 -11.390 2.516 5.288 1.00 0.00 O HETATM 88 C50 UNL 1 -10.790 1.154 3.397 1.00 0.00 C HETATM 89 O37 UNL 1 -11.109 -0.017 4.013 1.00 0.00 O HETATM 90 C51 UNL 1 -9.672 1.027 2.383 1.00 0.00 C HETATM 91 O38 UNL 1 -9.680 2.146 1.562 1.00 0.00 O HETATM 92 C52 UNL 1 -6.407 0.133 0.403 1.00 0.00 C HETATM 93 O39 UNL 1 -6.555 -1.206 0.070 1.00 0.00 O HETATM 94 C53 UNL 1 -7.687 -1.442 -0.694 1.00 0.00 C HETATM 95 O40 UNL 1 -7.291 -2.004 -1.905 1.00 0.00 O HETATM 96 C54 UNL 1 -8.375 -2.086 -2.770 1.00 0.00 C HETATM 97 C55 UNL 1 -8.127 -1.144 -3.917 1.00 0.00 C HETATM 98 C56 UNL 1 -9.690 -1.742 -2.106 1.00 0.00 C HETATM 99 O41 UNL 1 -10.710 -2.189 -2.976 1.00 0.00 O HETATM 100 C57 UNL 1 -9.846 -2.551 -0.839 1.00 0.00 C HETATM 101 O42 UNL 1 -10.983 -2.169 -0.162 1.00 0.00 O HETATM 102 C58 UNL 1 -8.605 -2.394 0.029 1.00 0.00 C HETATM 103 O43 UNL 1 -7.945 -3.617 0.122 1.00 0.00 O HETATM 104 H1 UNL 1 -6.536 4.266 -2.317 1.00 0.00 H HETATM 105 H2 UNL 1 -5.399 4.664 -0.913 1.00 0.00 H HETATM 106 H3 UNL 1 -4.774 4.602 -2.649 1.00 0.00 H HETATM 107 H4 UNL 1 -5.781 2.770 0.311 1.00 0.00 H HETATM 108 H5 UNL 1 -4.958 0.215 -1.160 1.00 0.00 H HETATM 109 H6 UNL 1 -3.300 1.494 0.293 1.00 0.00 H HETATM 110 H7 UNL 1 -2.433 0.171 -1.371 1.00 0.00 H HETATM 111 H8 UNL 1 -1.488 0.496 0.137 1.00 0.00 H HETATM 112 H9 UNL 1 -1.956 -2.212 -1.176 1.00 0.00 H HETATM 113 H10 UNL 1 0.292 -3.298 1.496 1.00 0.00 H HETATM 114 H11 UNL 1 0.114 -5.252 1.006 1.00 0.00 H HETATM 115 H12 UNL 1 -1.572 -6.803 0.099 1.00 0.00 H HETATM 116 H13 UNL 1 -2.755 -6.402 -1.588 1.00 0.00 H HETATM 117 H14 UNL 1 -1.973 -5.234 1.903 1.00 0.00 H HETATM 118 H15 UNL 1 -2.776 -4.071 0.759 1.00 0.00 H HETATM 119 H16 UNL 1 -4.025 -5.938 0.029 1.00 0.00 H HETATM 120 H17 UNL 1 0.487 -7.071 -0.708 1.00 0.00 H HETATM 121 H18 UNL 1 0.133 -6.745 -2.728 1.00 0.00 H HETATM 122 H19 UNL 1 2.233 -4.667 -1.478 1.00 0.00 H HETATM 123 H20 UNL 1 2.113 -7.143 -2.288 1.00 0.00 H HETATM 124 H21 UNL 1 2.265 -5.108 1.176 1.00 0.00 H HETATM 125 H22 UNL 1 2.110 -2.575 -0.456 1.00 0.00 H HETATM 126 H23 UNL 1 3.048 -1.952 1.279 1.00 0.00 H HETATM 127 H24 UNL 1 0.366 -0.180 0.393 1.00 0.00 H HETATM 128 H25 UNL 1 0.854 1.655 -0.180 1.00 0.00 H HETATM 129 H26 UNL 1 2.546 2.673 -3.656 1.00 0.00 H HETATM 130 H27 UNL 1 4.379 1.087 -3.865 1.00 0.00 H HETATM 131 H28 UNL 1 2.762 0.283 -3.912 1.00 0.00 H HETATM 132 H29 UNL 1 4.741 -0.454 -2.449 1.00 0.00 H HETATM 133 H30 UNL 1 3.295 3.940 -1.842 1.00 0.00 H HETATM 134 H31 UNL 1 3.974 5.113 -2.732 1.00 0.00 H HETATM 135 H32 UNL 1 6.640 3.669 -5.070 1.00 0.00 H HETATM 136 H33 UNL 1 5.512 4.073 -7.114 1.00 0.00 H HETATM 137 H34 UNL 1 5.257 5.834 -6.692 1.00 0.00 H HETATM 138 H35 UNL 1 6.885 5.278 -7.092 1.00 0.00 H HETATM 139 H36 UNL 1 8.044 5.223 -4.122 1.00 0.00 H HETATM 140 H37 UNL 1 8.556 6.807 -5.558 1.00 0.00 H HETATM 141 H38 UNL 1 5.584 7.010 -3.911 1.00 0.00 H HETATM 142 H39 UNL 1 6.895 8.219 -2.741 1.00 0.00 H HETATM 143 H40 UNL 1 6.930 4.886 -2.244 1.00 0.00 H HETATM 144 H41 UNL 1 4.768 5.735 -1.073 1.00 0.00 H HETATM 145 H42 UNL 1 4.601 3.346 -0.007 1.00 0.00 H HETATM 146 H43 UNL 1 6.332 2.938 0.105 1.00 0.00 H HETATM 147 H44 UNL 1 6.637 3.455 2.280 1.00 0.00 H HETATM 148 H45 UNL 1 6.843 2.162 4.165 1.00 0.00 H HETATM 149 H46 UNL 1 8.524 2.681 3.703 1.00 0.00 H HETATM 150 H47 UNL 1 7.892 0.224 4.229 1.00 0.00 H HETATM 151 H48 UNL 1 8.350 3.894 0.951 1.00 0.00 H HETATM 152 H49 UNL 1 9.800 1.769 2.155 1.00 0.00 H HETATM 153 H50 UNL 1 9.514 1.507 -0.178 1.00 0.00 H HETATM 154 H51 UNL 1 8.050 2.485 -1.954 1.00 0.00 H HETATM 155 H52 UNL 1 7.320 0.837 -1.386 1.00 0.00 H HETATM 156 H53 UNL 1 7.463 -1.705 -0.819 1.00 0.00 H HETATM 157 H54 UNL 1 8.875 -3.135 -0.683 1.00 0.00 H HETATM 158 H55 UNL 1 10.902 -3.538 0.372 1.00 0.00 H HETATM 159 H56 UNL 1 10.202 -3.312 2.035 1.00 0.00 H HETATM 160 H57 UNL 1 9.892 -4.863 1.113 1.00 0.00 H HETATM 161 H58 UNL 1 7.749 -5.025 0.351 1.00 0.00 H HETATM 162 H59 UNL 1 8.433 -4.634 2.496 1.00 0.00 H HETATM 163 H60 UNL 1 6.166 -3.454 -0.685 1.00 0.00 H HETATM 164 H61 UNL 1 5.270 -3.745 2.006 1.00 0.00 H HETATM 165 H62 UNL 1 5.349 -1.498 0.653 1.00 0.00 H HETATM 166 H63 UNL 1 6.345 -1.185 2.716 1.00 0.00 H HETATM 167 H64 UNL 1 2.476 3.006 0.580 1.00 0.00 H HETATM 168 H65 UNL 1 3.746 0.320 0.985 1.00 0.00 H HETATM 169 H66 UNL 1 3.878 1.311 4.578 1.00 0.00 H HETATM 170 H67 UNL 1 4.468 0.142 3.377 1.00 0.00 H HETATM 171 H68 UNL 1 2.797 0.019 3.993 1.00 0.00 H HETATM 172 H69 UNL 1 -0.291 -0.185 -2.082 1.00 0.00 H HETATM 173 H70 UNL 1 -0.243 -2.049 -3.113 1.00 0.00 H HETATM 174 H71 UNL 1 -5.257 0.405 3.613 1.00 0.00 H HETATM 175 H72 UNL 1 -3.927 -1.625 3.081 1.00 0.00 H HETATM 176 H73 UNL 1 -4.750 -1.812 1.536 1.00 0.00 H HETATM 177 H74 UNL 1 -5.503 -3.046 3.360 1.00 0.00 H HETATM 178 H75 UNL 1 -6.495 1.551 1.962 1.00 0.00 H HETATM 179 H76 UNL 1 -7.811 1.877 2.905 1.00 0.00 H HETATM 180 H77 UNL 1 -9.518 1.356 6.127 1.00 0.00 H HETATM 181 H78 UNL 1 -8.770 3.619 5.979 1.00 0.00 H HETATM 182 H79 UNL 1 -7.994 3.353 4.388 1.00 0.00 H HETATM 183 H80 UNL 1 -6.294 2.948 5.662 1.00 0.00 H HETATM 184 H81 UNL 1 -10.079 3.154 3.894 1.00 0.00 H HETATM 185 H82 UNL 1 -11.068 2.480 6.221 1.00 0.00 H HETATM 186 H83 UNL 1 -11.658 1.601 2.850 1.00 0.00 H HETATM 187 H84 UNL 1 -11.350 -0.707 3.318 1.00 0.00 H HETATM 188 H85 UNL 1 -9.821 0.125 1.782 1.00 0.00 H HETATM 189 H86 UNL 1 -8.800 2.361 1.202 1.00 0.00 H HETATM 190 H87 UNL 1 -7.278 0.688 -0.054 1.00 0.00 H HETATM 191 H88 UNL 1 -8.192 -0.470 -0.827 1.00 0.00 H HETATM 192 H89 UNL 1 -8.440 -3.147 -3.107 1.00 0.00 H HETATM 193 H90 UNL 1 -8.914 -1.238 -4.703 1.00 0.00 H HETATM 194 H91 UNL 1 -8.114 -0.117 -3.545 1.00 0.00 H HETATM 195 H92 UNL 1 -7.112 -1.376 -4.309 1.00 0.00 H HETATM 196 H93 UNL 1 -9.855 -0.670 -1.979 1.00 0.00 H HETATM 197 H94 UNL 1 -11.515 -1.643 -2.809 1.00 0.00 H HETATM 198 H95 UNL 1 -9.975 -3.613 -1.150 1.00 0.00 H HETATM 199 H96 UNL 1 -11.613 -1.651 -0.755 1.00 0.00 H HETATM 200 H97 UNL 1 -8.830 -1.949 1.006 1.00 0.00 H HETATM 201 H98 UNL 1 -8.407 -4.345 -0.387 1.00 0.00 H CONECT 1 2 104 105 106 CONECT 2 3 3 4 CONECT 4 5 107 CONECT 5 6 92 108 CONECT 6 7 75 109 CONECT 7 8 CONECT 8 9 110 111 CONECT 9 10 73 112 CONECT 10 11 CONECT 11 12 24 113 CONECT 12 13 CONECT 13 14 18 114 CONECT 14 15 16 115 CONECT 15 116 CONECT 16 17 117 118 CONECT 17 119 CONECT 18 19 20 120 CONECT 19 121 CONECT 20 21 22 122 CONECT 21 123 CONECT 22 23 23 124 CONECT 24 25 26 125 CONECT 25 126 CONECT 26 27 73 127 CONECT 27 28 CONECT 28 29 68 128 CONECT 29 30 CONECT 30 31 33 129 CONECT 31 32 130 131 CONECT 32 132 CONECT 33 34 45 133 CONECT 34 35 CONECT 35 36 43 134 CONECT 36 37 CONECT 37 38 39 135 CONECT 38 136 137 138 CONECT 39 40 41 139 CONECT 40 140 CONECT 41 42 43 141 CONECT 42 142 CONECT 43 44 143 CONECT 44 144 CONECT 45 46 68 145 CONECT 46 47 CONECT 47 48 56 146 CONECT 48 49 CONECT 49 50 52 147 CONECT 50 51 148 149 CONECT 51 150 CONECT 52 53 54 151 CONECT 53 152 CONECT 54 55 56 153 CONECT 55 154 CONECT 56 57 155 CONECT 57 58 CONECT 58 59 66 156 CONECT 59 60 CONECT 60 61 62 157 CONECT 61 158 159 160 CONECT 62 63 64 161 CONECT 63 162 CONECT 64 65 66 163 CONECT 65 164 CONECT 66 67 165 CONECT 67 166 CONECT 68 69 167 CONECT 69 70 168 CONECT 70 71 72 72 CONECT 71 169 170 171 CONECT 73 74 172 CONECT 74 173 CONECT 75 76 CONECT 76 77 79 174 CONECT 77 78 175 176 CONECT 78 177 CONECT 79 80 92 178 CONECT 80 81 CONECT 81 82 90 179 CONECT 82 83 CONECT 83 84 86 180 CONECT 84 85 181 182 CONECT 85 183 CONECT 86 87 88 184 CONECT 87 185 CONECT 88 89 90 186 CONECT 89 187 CONECT 90 91 188 CONECT 91 189 CONECT 92 93 190 CONECT 93 94 CONECT 94 95 102 191 CONECT 95 96 CONECT 96 97 98 192 CONECT 97 193 194 195 CONECT 98 99 100 196 CONECT 99 197 CONECT 100 101 102 198 CONECT 101 199 CONECT 102 103 200 CONECT 103 201 END SMILES for HMDB0006621 (Trifucosyllacto-N-hexaose)CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(NC(C)=O)C(OC3C(O)C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(OC5OC(C)C(O)C(O)C5O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)OC(CO)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O INCHI for HMDB0006621 (Trifucosyllacto-N-hexaose)InChI=1S/C58H98N2O43/c1-13-27(71)34(78)39(83)53(89-13)98-46-23(11-66)95-52(26(60-17(5)68)48(46)101-58-50(38(82)32(76)21(9-64)93-58)103-55-41(85)36(80)29(73)15(3)91-55)102-49-33(77)24(96-57(43(49)87)97-44(19(70)7-62)30(74)18(69)6-61)12-88-51-25(59-16(4)67)47(100-54-40(84)35(79)28(72)14(2)90-54)45(22(10-65)94-51)99-56-42(86)37(81)31(75)20(8-63)92-56/h6,13-15,18-58,62-66,69-87H,7-12H2,1-5H3,(H,59,67)(H,60,68) 3D Structure for HMDB0006621 (Trifucosyllacto-N-hexaose) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H98N2O43 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1511.3863 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1510.554329892 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-{[2-({[3-acetamido-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-{[2-({[3-acetamido-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 116883-09-1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(O)C(O)C(CO)OC2OC2C(NC(C)=O)C(OC3C(O)C(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(OC5OC(C)C(O)C(O)C5O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)OC(CO)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H98N2O43/c1-13-27(71)34(78)39(83)53(89-13)98-46-23(11-66)95-52(26(60-17(5)68)48(46)101-58-50(38(82)32(76)21(9-64)93-58)103-55-41(85)36(80)29(73)15(3)91-55)102-49-33(77)24(96-57(43(49)87)97-44(19(70)7-62)30(74)18(69)6-61)12-88-51-25(59-16(4)67)47(100-54-40(84)35(79)28(72)14(2)90-54)45(22(10-65)94-51)99-56-42(86)37(81)31(75)20(8-63)92-56/h6,13-15,18-58,62-66,69-87H,7-12H2,1-5H3,(H,59,67)(H,60,68) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YOTBLRKYLWEPOA-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Source
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB024010 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 2637308 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 3392565 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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) | Download (PDF) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
