Showing metabocard for p-Lacto-N-octaose (HMDB0006691)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2007-05-30 10:40:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-14 15:45:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0006691 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | p-Lacto-N-octaose | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | p-Lacto-N-octaose 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. p-Lacto-N-octaose 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 p-lacto-N-octaose a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on p-Lacto-N-octaose. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0006691 (p-Lacto-N-octaose)Mrv0541 06301311522D 98104 0 0 1 0 999 V2000 21.3182 -4.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3182 -5.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0315 -5.8220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7448 -5.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7448 -4.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0315 -4.1720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6050 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8888 -5.4095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8888 -4.5845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1755 -4.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4593 -4.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4593 -5.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1755 -5.8220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7432 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0299 -5.4095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0299 -4.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3138 -4.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6005 -4.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6005 -5.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3138 -5.8220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8844 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1682 -5.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1682 -4.5845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4549 -4.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7388 -4.5845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7388 -5.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4549 -5.8220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0255 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3093 -4.5845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5960 -4.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8828 -4.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8828 -5.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5932 -5.8191 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3065 -5.4066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5932 -6.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8770 -7.0595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1609 -6.6470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4476 -7.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 -7.8816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1609 -8.2941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8770 -7.8816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7315 -8.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3476 -8.6780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3476 -9.5030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6314 -9.9155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9182 -9.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9153 -8.6752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6314 -8.2655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2020 -8.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -8.6752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4860 -9.5002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7726 -8.2627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0565 -8.6752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3432 -8.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -9.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 -9.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -10.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0315 -3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4580 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0315 -6.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6020 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1755 -6.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3182 -2.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1755 -3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4622 -2.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3138 -3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7432 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3138 -6.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6005 -2.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8814 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4549 -3.3470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4549 -6.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -7.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5960 -3.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1695 -4.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 -4.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0198 -5.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1609 -5.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 -5.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5903 -8.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1609 -9.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 -9.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 -10.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -7.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 -9.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 -7.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 -11.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 -8.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6050 -6.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8888 -7.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8888 -7.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0255 -3.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5903 -9.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8742 -9.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8742 -10.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 6 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 6 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 6 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 25 28 1 1 0 0 0 29 28 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 33 35 1 4 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 39 42 1 6 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 47 49 1 1 0 0 0 50 49 1 6 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 51 55 1 0 0 0 0 51 56 1 6 0 0 0 55 57 1 0 0 0 0 6 58 1 6 0 0 0 5 59 1 6 0 0 0 4 60 1 6 0 0 0 3 61 1 1 0 0 0 9 62 1 1 0 0 0 13 63 1 1 0 0 0 58 64 1 0 0 0 0 10 65 1 6 0 0 0 65 66 1 0 0 0 0 17 67 1 6 0 0 0 16 68 1 6 0 0 0 20 69 1 1 0 0 0 67 70 1 0 0 0 0 23 71 1 1 0 0 0 24 72 1 6 0 0 0 27 73 1 1 0 0 0 73 74 1 0 0 0 0 30 75 1 6 0 0 0 31 76 1 6 0 0 0 76 77 1 0 0 0 0 34 78 1 1 0 0 0 37 79 1 6 0 0 0 79 80 1 0 0 0 0 41 81 1 6 0 0 0 40 82 1 1 0 0 0 44 83 1 1 0 0 0 45 84 1 1 0 0 0 52 85 1 1 0 0 0 53 86 1 1 0 0 0 48 87 1 6 0 0 0 84 88 1 0 0 0 0 54 89 2 0 0 0 0 63 91 1 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 72 94 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 82 97 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 M END 3D MOL for HMDB0006691 (p-Lacto-N-octaose)HMDB0006691 RDKit 3D p-Lacto-N-octaose 189195 0 0 0 0 0 0 0 0999 V2000 -0.2258 -4.7280 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -3.9085 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 -4.6243 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 -2.5115 -0.4568 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 -1.5959 0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0759 -0.7944 1.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1210 -0.2042 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -0.6654 1.4981 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6312 0.4211 2.5464 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5371 0.7339 3.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 1.6374 1.8253 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8976 2.5500 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 3.7518 1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 1.3963 0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 0.1440 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5528 0.0018 1.4179 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 0.0563 0.6768 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5566 1.2258 1.1486 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7578 2.4834 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6054 3.5287 1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6561 1.3720 0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5761 0.2730 0.5831 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6297 0.5521 -0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7761 1.0737 0.2397 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0625 2.4012 -0.4642 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7942 2.8460 -0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9016 2.2181 -1.6884 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0425 1.7212 -2.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6039 0.4220 -2.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9882 1.3807 -1.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1416 1.1135 -0.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.4146 0.6606 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0993 1.6498 0.7957 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.6280 1.0698 2.0542 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.5168 0.0124 1.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1905 1.9901 3.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4541 2.4785 2.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0794 2.3973 -0.0599 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.6122 3.4584 0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2438 1.5503 -0.5295 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.0627 2.4674 -1.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8325 0.5100 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2741 -0.4996 -1.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0163 0.1887 0.2129 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3358 -0.2846 1.5141 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8564 -0.9679 0.1637 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7286 -2.1158 0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9312 -2.8730 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7917 -4.0527 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3216 -2.5014 -2.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5547 -1.1780 0.9206 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9724 -2.3103 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -0.9660 0.6494 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0653 -2.1055 1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 0.0538 1.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 -0.0555 1.6478 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8117 1.0249 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5847 2.3098 1.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 -1.4052 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0095 -1.1787 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 -1.6129 1.2109 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9030 -0.5510 1.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4568 -1.1951 2.9554 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2346 -0.2250 3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2663 0.3969 3.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1203 -2.4953 2.6539 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3001 -2.6870 3.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4388 -2.4956 1.1349 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0918 -1.3216 0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3568 -1.3402 0.4216 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2977 -1.0845 1.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5137 -1.5213 1.0522 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5558 -0.7134 1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3608 -0.9423 3.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8408 -1.4178 -0.3756 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6668 -2.6820 -0.9504 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9392 -0.4478 -1.1966 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7333 0.7110 -1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6068 0.6213 -2.4463 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8876 0.9046 -2.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8355 0.8730 -2.9933 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6897 2.1465 -2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2478 2.2050 -1.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3020 0.6691 -4.4023 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3168 0.9791 -5.3012 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1343 1.5784 -4.6634 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5076 2.8726 -5.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1539 1.5982 -3.4985 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8701 1.2432 -3.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6667 -0.2155 -0.5481 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5497 0.1033 -1.3891 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6140 1.1231 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 1.5162 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8326 1.6953 0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0759 -2.4920 0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6562 -3.8514 0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 -2.3325 0.7256 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5147 -3.0927 -0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -5.6507 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 -4.9728 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -4.1484 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 -2.1193 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -0.9915 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -1.5591 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -1.5496 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 0.0521 3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -0.0112 3.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 2.2594 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 2.1105 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 2.8084 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 3.9865 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 0.1866 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 0.1748 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8686 1.0081 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 2.3941 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 2.7232 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1366 3.1092 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7046 0.2959 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6545 1.3175 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3821 3.2025 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9531 3.6469 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2794 3.2094 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1545 2.3542 -3.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5975 1.6813 -3.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4996 -0.0974 -3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9816 2.0953 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3502 2.4619 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6861 0.6273 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3193 0.1268 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5304 2.8841 3.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1831 1.4667 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8561 2.9418 3.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5973 2.8871 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1399 4.3069 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8269 1.1810 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6875 1.8908 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0217 0.6249 -2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9052 -0.6940 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5912 -0.1091 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5131 -0.8667 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1875 -2.3679 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8419 -3.7748 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4284 -4.7470 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8662 -4.6459 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7998 -1.3585 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1054 -3.1212 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 -1.2138 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -2.7753 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7582 0.2551 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 0.9308 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 0.9909 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 2.9388 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -1.9202 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 -2.1678 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 -1.4781 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 0.5698 4.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6478 -0.7337 4.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0066 1.3170 2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 -3.3842 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0088 -3.0615 4.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0143 -3.4034 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6357 -2.3010 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6503 -2.5743 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4023 0.3837 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5819 -1.0189 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6092 -1.8546 3.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9192 -1.1834 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3919 -2.5779 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9341 -0.9400 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -0.4103 -2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5574 0.0453 -2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4996 2.0338 -3.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0427 3.0165 -3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5810 2.0694 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0351 -0.3976 -4.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9977 0.2442 -5.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5793 1.1727 -5.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7109 3.4605 -4.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1450 2.6113 -3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0584 0.4759 -4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7603 0.7224 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3964 -0.3686 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7526 0.6679 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6490 2.0690 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8174 2.2138 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1659 -2.2979 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 -3.8962 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 -3.0179 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 -2.5615 -1.0784 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 9 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 33 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 2 0 31 44 1 0 44 45 1 0 22 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 2 0 46 51 1 0 51 52 1 0 15 53 1 0 53 54 1 0 6 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 56 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 63 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 72 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 81 84 1 0 84 85 1 0 84 86 1 0 86 87 1 0 86 88 1 0 88 89 1 0 77 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 92 94 2 0 68 95 1 0 95 96 1 0 59 97 1 0 97 98 1 0 97 5 1 0 53 8 1 0 95 61 1 0 51 17 1 0 90 70 1 0 44 24 1 0 88 79 1 0 1 99 1 0 1100 1 0 1101 1 0 4102 1 0 5103 1 6 6104 1 1 8105 1 1 9106 1 1 10107 1 0 11108 1 1 12109 1 0 12110 1 0 13111 1 0 15112 1 0 17113 1 6 18114 1 1 19115 1 0 19116 1 0 20117 1 0 22118 1 1 24119 1 1 25120 1 1 26121 1 0 27122 1 6 28123 1 0 28124 1 0 29125 1 0 31126 1 1 33127 1 1 34128 1 1 35129 1 0 36130 1 0 36131 1 0 37132 1 0 38133 1 6 39134 1 0 40135 1 1 41136 1 0 42137 1 0 44138 1 6 45139 1 0 46140 1 6 47141 1 0 49142 1 0 49143 1 0 49144 1 0 51145 1 1 52146 1 0 53147 1 6 54148 1 0 56149 1 1 57150 1 0 57151 1 0 58152 1 0 59153 1 0 61154 1 1 63155 1 1 64156 1 0 64157 1 0 65158 1 0 66159 1 6 67160 1 0 68161 1 6 70162 1 6 72163 1 1 73164 1 0 73165 1 0 74166 1 0 75167 1 1 76168 1 0 77169 1 6 79170 1 6 81171 1 1 82172 1 0 82173 1 0 83174 1 0 84175 1 1 85176 1 0 86177 1 6 87178 1 0 88179 1 1 89180 1 0 90181 1 1 91182 1 0 93183 1 0 93184 1 0 93185 1 0 95186 1 6 96187 1 0 97188 1 1 98189 1 0 M END 3D SDF for HMDB0006691 (p-Lacto-N-octaose)Mrv0541 06301311522D 98104 0 0 1 0 999 V2000 21.3182 -4.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3182 -5.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0315 -5.8220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7448 -5.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.7448 -4.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.0315 -4.1720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.6050 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8888 -5.4095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8888 -4.5845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.1755 -4.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4593 -4.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4593 -5.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1755 -5.8220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7432 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0299 -5.4095 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.0299 -4.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3138 -4.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6005 -4.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6005 -5.4095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3138 -5.8220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8844 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1682 -5.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1682 -4.5845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4549 -4.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7388 -4.5845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7388 -5.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4549 -5.8220 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0255 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3093 -4.5845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5960 -4.1720 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8828 -4.5845 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8828 -5.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5932 -5.8191 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.3065 -5.4066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5932 -6.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8770 -7.0595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1609 -6.6470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4476 -7.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 -7.8816 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1609 -8.2941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8770 -7.8816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7315 -8.2970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3476 -8.6780 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3476 -9.5030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6314 -9.9155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9182 -9.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9153 -8.6752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6314 -8.2655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2020 -8.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 -8.6752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4860 -9.5002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7726 -8.2627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0565 -8.6752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3432 -8.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -9.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1992 -9.9127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -10.7377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0315 -3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4580 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4580 -5.8220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0315 -6.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6020 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1755 -6.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.3182 -2.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1755 -3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4622 -2.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3138 -3.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7432 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3138 -6.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6005 -2.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8814 -4.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4549 -3.3470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4549 -6.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -7.0595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5960 -3.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1695 -4.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4533 -4.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0198 -5.8191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1609 -5.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4476 -5.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5903 -8.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1609 -9.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0609 -9.9155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 -10.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -7.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 -9.5002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 -7.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 -11.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 -8.6752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6050 -6.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8888 -7.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8888 -7.8845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -2.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7417 -2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0255 -3.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5903 -9.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8742 -9.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8742 -10.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 6 0 0 0 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 6 0 0 0 15 14 1 6 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 15 20 1 0 0 0 0 19 21 1 6 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 22 27 1 0 0 0 0 25 28 1 1 0 0 0 29 28 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 33 35 1 4 0 0 0 36 35 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 36 41 1 0 0 0 0 39 42 1 6 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 47 49 1 1 0 0 0 50 49 1 6 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 51 55 1 0 0 0 0 51 56 1 6 0 0 0 55 57 1 0 0 0 0 6 58 1 6 0 0 0 5 59 1 6 0 0 0 4 60 1 6 0 0 0 3 61 1 1 0 0 0 9 62 1 1 0 0 0 13 63 1 1 0 0 0 58 64 1 0 0 0 0 10 65 1 6 0 0 0 65 66 1 0 0 0 0 17 67 1 6 0 0 0 16 68 1 6 0 0 0 20 69 1 1 0 0 0 67 70 1 0 0 0 0 23 71 1 1 0 0 0 24 72 1 6 0 0 0 27 73 1 1 0 0 0 73 74 1 0 0 0 0 30 75 1 6 0 0 0 31 76 1 6 0 0 0 76 77 1 0 0 0 0 34 78 1 1 0 0 0 37 79 1 6 0 0 0 79 80 1 0 0 0 0 41 81 1 6 0 0 0 40 82 1 1 0 0 0 44 83 1 1 0 0 0 45 84 1 1 0 0 0 52 85 1 1 0 0 0 53 86 1 1 0 0 0 48 87 1 6 0 0 0 84 88 1 0 0 0 0 54 89 2 0 0 0 0 63 91 1 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 72 94 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 82 97 1 0 0 0 0 96 97 1 0 0 0 0 97 98 2 0 0 0 0 M END > <DATABASE_ID> HMDB0006691 > <DATABASE_NAME> hmdb > <SMILES> CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O > <INCHI_IDENTIFIER> InChI=1S/C54H91N3O41/c1-13(67)55-25-34(78)42(23(11-65)90-48(25)96-45-31(75)20(8-62)87-52(38(45)82)92-41(17(71)5-59)28(72)16(70)4-58)93-53-39(83)46(32(76)21(9-63)88-53)97-49-26(56-14(2)68)35(79)43(24(12-66)91-49)94-54-40(84)47(33(77)22(10-64)89-54)98-50-27(57-15(3)69)44(30(74)19(7-61)85-50)95-51-37(81)36(80)29(73)18(6-60)86-51/h4,16-54,59-66,70-84H,5-12H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)/t16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43?,44+,45-,46-,47-,48-,49-,50-,51-,52-,53?,54-/m0/s1 > <INCHI_KEY> JUJZVMYPNJNART-ZPNUIHFXSA-N > <FORMULA> C54H91N3O41 > <MOLECULAR_WEIGHT> 1438.2958 > <EXACT_MASS> 1437.512799429 > <JCHEM_ACCEPTOR_COUNT> 41 > <JCHEM_AVERAGE_POLARIZABILITY> 139.8560207221406 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 26 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-{[(3R,4S,5S,6R)-4-{[(2S,3R,4R,6R)-3-acetamido-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > <ALOGPS_LOGP> -2.06 > <JCHEM_LOGP> -16.82831566366666 > <ALOGPS_LOGS> -1.15 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.604197075014543 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.232407415529273 > <JCHEM_PKA_STRONGEST_BASIC> -3.947662560608472 > <JCHEM_POLAR_SURFACE_AREA> 698.8800000000003 > <JCHEM_REFRACTIVITY> 297.54260000000016 > <JCHEM_ROTATABLE_BOND_COUNT> 29 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.03e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-{[(3R,4S,5S,6R)-4-{[(2S,3R,4R,6R)-3-acetamido-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0006691 (p-Lacto-N-octaose)HMDB0006691 RDKit 3D p-Lacto-N-octaose 189195 0 0 0 0 0 0 0 0999 V2000 -0.2258 -4.7280 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 -3.9085 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 -4.6243 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 -2.5115 -0.4568 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 -1.5959 0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0759 -0.7944 1.2636 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1210 -0.2042 0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -0.6654 1.4981 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6312 0.4211 2.5464 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5371 0.7339 3.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 1.6374 1.8253 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8976 2.5500 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4655 3.7518 1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8942 1.3963 0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4406 0.1440 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5528 0.0018 1.4179 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 0.0563 0.6768 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5566 1.2258 1.1486 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7578 2.4834 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6054 3.5287 1.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6561 1.3720 0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5761 0.2730 0.5831 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6297 0.5521 -0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7761 1.0737 0.2397 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0625 2.4012 -0.4642 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.7942 2.8460 -0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9016 2.2181 -1.6884 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0425 1.7212 -2.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6039 0.4220 -2.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9882 1.3807 -1.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1416 1.1135 -0.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.4146 0.6606 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.0993 1.6498 0.7957 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.6280 1.0698 2.0542 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.5168 0.0124 1.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1905 1.9901 3.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4541 2.4785 2.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.0794 2.3973 -0.0599 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.6122 3.4584 0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.2438 1.5503 -0.5295 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.0627 2.4674 -1.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8325 0.5100 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2741 -0.4996 -1.1362 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0163 0.1887 0.2129 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3358 -0.2846 1.5141 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8564 -0.9679 0.1637 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.7286 -2.1158 0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9312 -2.8730 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7917 -4.0527 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3216 -2.5014 -2.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5547 -1.1780 0.9206 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9724 -2.3103 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -0.9660 0.6494 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0653 -2.1055 1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 0.0538 1.8646 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 -0.0555 1.6478 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8117 1.0249 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5847 2.3098 1.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 -1.4052 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0095 -1.1787 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 -1.6129 1.2109 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9030 -0.5510 1.8201 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4568 -1.1951 2.9554 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2346 -0.2250 3.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2663 0.3969 3.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1203 -2.4953 2.6539 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3001 -2.6870 3.3701 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4388 -2.4956 1.1349 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0918 -1.3216 0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3568 -1.3402 0.4216 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2977 -1.0845 1.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5137 -1.5213 1.0522 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5558 -0.7134 1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3608 -0.9423 3.2215 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8408 -1.4178 -0.3756 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6668 -2.6820 -0.9504 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9392 -0.4478 -1.1966 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7333 0.7110 -1.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6068 0.6213 -2.4463 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8876 0.9046 -2.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8355 0.8730 -2.9933 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6897 2.1465 -2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2478 2.2050 -1.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3020 0.6691 -4.4023 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3168 0.9791 -5.3012 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1343 1.5784 -4.6634 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5076 2.8726 -5.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1539 1.5982 -3.4985 C 0 0 1 0 0 0 0 0 0 0 0 0 11.8701 1.2432 -3.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6667 -0.2155 -0.5481 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5497 0.1033 -1.3891 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6140 1.1231 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 1.5162 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8326 1.6953 0.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0759 -2.4920 0.4663 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6562 -3.8514 0.5304 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 -2.3325 0.7256 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5147 -3.0927 -0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -5.6507 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2126 -4.9728 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1543 -4.1484 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 -2.1193 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 -0.9915 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 -1.5591 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -1.5496 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 0.0521 3.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 -0.0112 3.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 2.2594 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2179 2.1105 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 2.8084 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 3.9865 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 0.1866 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 0.1748 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8686 1.0081 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 2.3941 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2468 2.7232 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1366 3.1092 2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7046 0.2959 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6545 1.3175 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3821 3.2025 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9531 3.6469 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2794 3.2094 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1545 2.3542 -3.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5975 1.6813 -3.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4996 -0.0974 -3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9816 2.0953 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3502 2.4619 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6861 0.6273 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 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0.2551 2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 0.9308 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 0.9909 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 2.9388 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 -1.9202 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7987 -2.1678 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5321 -1.4781 3.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5391 0.5698 4.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6478 -0.7337 4.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0066 1.3170 2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 -3.3842 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0088 -3.0615 4.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0143 -3.4034 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6357 -2.3010 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6503 -2.5743 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4023 0.3837 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5819 -1.0189 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6092 -1.8546 3.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9192 -1.1834 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3919 -2.5779 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9341 -0.9400 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 -0.4103 -2.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5574 0.0453 -2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4996 2.0338 -3.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0427 3.0165 -3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5810 2.0694 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0351 -0.3976 -4.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9977 0.2442 -5.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5793 1.1727 -5.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7109 3.4605 -4.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1450 2.6113 -3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0584 0.4759 -4.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7603 0.7224 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3964 -0.3686 -2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7526 0.6679 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6490 2.0690 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8174 2.2138 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1659 -2.2979 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9290 -3.8962 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 -3.0179 1.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 -2.5615 -1.0784 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 9 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 33 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 2 0 31 44 1 0 44 45 1 0 22 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 2 0 46 51 1 0 51 52 1 0 15 53 1 0 53 54 1 0 6 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 56 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 63 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 72 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 1 0 81 84 1 0 84 85 1 0 84 86 1 0 86 87 1 0 86 88 1 0 88 89 1 0 77 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 92 94 2 0 68 95 1 0 95 96 1 0 59 97 1 0 97 98 1 0 97 5 1 0 53 8 1 0 95 61 1 0 51 17 1 0 90 70 1 0 44 24 1 0 88 79 1 0 1 99 1 0 1100 1 0 1101 1 0 4102 1 0 5103 1 6 6104 1 1 8105 1 1 9106 1 1 10107 1 0 11108 1 1 12109 1 0 12110 1 0 13111 1 0 15112 1 0 17113 1 6 18114 1 1 19115 1 0 19116 1 0 20117 1 0 22118 1 1 24119 1 1 25120 1 1 26121 1 0 27122 1 6 28123 1 0 28124 1 0 29125 1 0 31126 1 1 33127 1 1 34128 1 1 35129 1 0 36130 1 0 36131 1 0 37132 1 0 38133 1 6 39134 1 0 40135 1 1 41136 1 0 42137 1 0 44138 1 6 45139 1 0 46140 1 6 47141 1 0 49142 1 0 49143 1 0 49144 1 0 51145 1 1 52146 1 0 53147 1 6 54148 1 0 56149 1 1 57150 1 0 57151 1 0 58152 1 0 59153 1 0 61154 1 1 63155 1 1 64156 1 0 64157 1 0 65158 1 0 66159 1 6 67160 1 0 68161 1 6 70162 1 6 72163 1 1 73164 1 0 73165 1 0 74166 1 0 75167 1 1 76168 1 0 77169 1 6 79170 1 6 81171 1 1 82172 1 0 82173 1 0 83174 1 0 84175 1 1 85176 1 0 86177 1 6 87178 1 0 88179 1 1 89180 1 0 90181 1 1 91182 1 0 93183 1 0 93184 1 0 93185 1 0 95186 1 6 96187 1 0 97188 1 1 98189 1 0 M END PDB for HMDB0006691 (p-Lacto-N-octaose)HEADER PROTEIN 30-JUN-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-JUN-13 0 HETATM 1 O UNK 0 39.794 -8.558 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 39.794 -10.098 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 41.125 -10.868 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 42.457 -10.098 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 42.457 -8.558 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 41.125 -7.788 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 38.463 -10.868 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 37.126 -10.098 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 37.126 -8.558 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 35.794 -7.788 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 34.457 -8.558 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 34.457 -10.098 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 35.794 -10.868 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 33.121 -10.868 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 31.789 -10.098 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 31.789 -8.558 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 30.452 -7.788 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 29.121 -8.558 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 29.121 -10.098 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 30.452 -10.868 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 27.784 -10.868 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 26.447 -10.098 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 26.447 -8.558 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 25.116 -7.788 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 23.779 -8.558 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 23.779 -10.098 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 25.116 -10.868 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 22.448 -7.788 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 21.111 -8.558 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 19.779 -7.788 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 18.448 -8.558 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 18.448 -10.092 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 19.774 -10.862 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 21.105 -10.092 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 19.774 -12.402 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 18.437 -13.178 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 17.100 -12.408 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 15.769 -13.178 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 15.769 -14.712 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 17.100 -15.482 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 18.437 -14.712 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 14.432 -15.488 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 13.716 -16.199 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 13.716 -17.739 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 12.379 -18.509 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 11.047 -17.744 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 11.042 -16.194 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 12.379 -15.429 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 9.710 -15.424 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 8.374 -16.194 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 8.374 -17.734 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 7.042 -15.424 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 5.705 -16.194 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 4.374 -15.424 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 7.042 -18.504 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 9.705 -18.504 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 7.042 -20.044 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 41.125 -6.248 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 43.788 -7.788 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 43.788 -10.868 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 41.125 -12.408 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 38.457 -7.788 0.000 0.00 0.00 O+0 HETATM 63 N UNK 0 35.794 -12.408 0.000 0.00 0.00 N+0 HETATM 64 O UNK 0 39.794 -5.478 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 35.794 -6.248 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 34.463 -5.478 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 30.452 -6.248 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 33.121 -7.788 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 30.452 -12.408 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 29.121 -5.478 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 27.779 -7.788 0.000 0.00 0.00 O+0 HETATM 72 N UNK 0 25.116 -6.248 0.000 0.00 0.00 N+0 HETATM 73 C UNK 0 25.116 -12.408 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 23.785 -13.178 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 19.779 -6.248 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 17.116 -7.788 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 15.779 -8.558 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 22.437 -10.862 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 17.100 -10.868 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 15.769 -10.098 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 19.769 -15.482 0.000 0.00 0.00 O+0 HETATM 82 N UNK 0 17.100 -17.022 0.000 0.00 0.00 N+0 HETATM 83 O UNK 0 15.047 -18.509 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 12.379 -20.049 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 7.042 -13.884 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 5.705 -17.734 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 12.379 -13.889 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 11.047 -20.819 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 3.042 -16.194 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 38.463 -12.408 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 37.126 -13.178 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 37.126 -14.718 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 23.785 -3.938 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 23.785 -5.478 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 22.448 -6.248 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 19.769 -17.022 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 18.432 -17.792 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 18.432 -19.332 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 7 CONECT 3 2 4 61 CONECT 4 3 5 60 CONECT 5 4 6 59 CONECT 6 5 1 58 CONECT 7 2 8 CONECT 8 7 9 13 CONECT 9 8 10 62 CONECT 10 9 11 65 CONECT 11 10 12 CONECT 12 11 13 14 CONECT 13 12 8 63 CONECT 14 12 15 CONECT 15 14 16 20 CONECT 16 15 17 68 CONECT 17 16 18 67 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 15 69 CONECT 21 19 22 CONECT 22 21 23 27 CONECT 23 22 24 71 CONECT 24 23 25 72 CONECT 25 24 26 28 CONECT 26 25 27 CONECT 27 26 22 73 CONECT 28 25 29 CONECT 29 28 30 34 CONECT 30 29 31 75 CONECT 31 30 32 76 CONECT 32 31 33 CONECT 33 32 34 35 CONECT 34 33 29 78 CONECT 35 33 36 CONECT 36 35 37 41 CONECT 37 36 38 79 CONECT 38 37 39 CONECT 39 38 40 42 CONECT 40 39 41 82 CONECT 41 40 36 81 CONECT 42 39 43 CONECT 43 42 44 48 CONECT 44 43 45 83 CONECT 45 44 46 84 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 43 87 CONECT 49 47 50 CONECT 50 49 51 52 CONECT 51 50 55 56 CONECT 52 50 53 85 CONECT 53 52 54 86 CONECT 54 53 89 CONECT 55 51 57 CONECT 56 51 CONECT 57 55 CONECT 58 6 64 CONECT 59 5 CONECT 60 4 CONECT 61 3 CONECT 62 9 CONECT 63 13 91 CONECT 64 58 CONECT 65 10 66 CONECT 66 65 CONECT 67 17 70 CONECT 68 16 CONECT 69 20 CONECT 70 67 CONECT 71 23 CONECT 72 24 94 CONECT 73 27 74 CONECT 74 73 CONECT 75 30 CONECT 76 31 77 CONECT 77 76 CONECT 78 34 CONECT 79 37 80 CONECT 80 79 CONECT 81 41 CONECT 82 40 97 CONECT 83 44 CONECT 84 45 88 CONECT 85 52 CONECT 86 53 CONECT 87 48 CONECT 88 84 CONECT 89 54 CONECT 90 91 CONECT 91 63 90 92 CONECT 92 91 CONECT 93 94 CONECT 94 72 93 95 CONECT 95 94 CONECT 96 97 CONECT 97 82 96 98 CONECT 98 97 MASTER 0 0 0 0 0 0 0 0 98 0 208 0 END 3D PDB for HMDB0006691 (p-Lacto-N-octaose)COMPND HMDB0006691 HETATM 1 C1 UNL 1 -0.226 -4.728 -1.188 1.00 0.00 C HETATM 2 C2 UNL 1 0.825 -3.909 -0.460 1.00 0.00 C HETATM 3 O1 UNL 1 1.692 -4.624 0.091 1.00 0.00 O HETATM 4 N1 UNL 1 0.759 -2.512 -0.457 1.00 0.00 N HETATM 5 C3 UNL 1 1.648 -1.596 0.148 1.00 0.00 C HETATM 6 C4 UNL 1 1.076 -0.794 1.264 1.00 0.00 C HETATM 7 O2 UNL 1 -0.121 -0.204 0.886 1.00 0.00 O HETATM 8 C5 UNL 1 -1.247 -0.665 1.498 1.00 0.00 C HETATM 9 C6 UNL 1 -1.631 0.421 2.546 1.00 0.00 C HETATM 10 O3 UNL 1 -0.537 0.734 3.350 1.00 0.00 O HETATM 11 C7 UNL 1 -2.067 1.637 1.825 1.00 0.00 C HETATM 12 C8 UNL 1 -0.898 2.550 1.464 1.00 0.00 C HETATM 13 O4 UNL 1 -1.466 3.752 1.028 1.00 0.00 O HETATM 14 O5 UNL 1 -2.894 1.396 0.800 1.00 0.00 O HETATM 15 C9 UNL 1 -3.441 0.144 0.612 1.00 0.00 C HETATM 16 O6 UNL 1 -4.553 0.002 1.418 1.00 0.00 O HETATM 17 C10 UNL 1 -5.702 0.056 0.677 1.00 0.00 C HETATM 18 C11 UNL 1 -6.557 1.226 1.149 1.00 0.00 C HETATM 19 C12 UNL 1 -5.758 2.483 1.159 1.00 0.00 C HETATM 20 O7 UNL 1 -6.605 3.529 1.612 1.00 0.00 O HETATM 21 O8 UNL 1 -7.656 1.372 0.310 1.00 0.00 O HETATM 22 C13 UNL 1 -8.576 0.273 0.583 1.00 0.00 C HETATM 23 O9 UNL 1 -9.630 0.552 -0.202 1.00 0.00 O HETATM 24 C14 UNL 1 -10.776 1.074 0.240 1.00 0.00 C HETATM 25 C15 UNL 1 -11.062 2.401 -0.464 1.00 0.00 C HETATM 26 O10 UNL 1 -9.794 2.846 -0.935 1.00 0.00 O HETATM 27 C16 UNL 1 -11.902 2.218 -1.688 1.00 0.00 C HETATM 28 C17 UNL 1 -11.042 1.721 -2.860 1.00 0.00 C HETATM 29 O11 UNL 1 -10.604 0.422 -2.608 1.00 0.00 O HETATM 30 O12 UNL 1 -12.988 1.381 -1.538 1.00 0.00 O HETATM 31 C18 UNL 1 -13.142 1.114 -0.172 1.00 0.00 C HETATM 32 O13 UNL 1 -14.415 0.661 0.030 1.00 0.00 O HETATM 33 C19 UNL 1 -15.099 1.650 0.796 1.00 0.00 C HETATM 34 C20 UNL 1 -15.628 1.070 2.054 1.00 0.00 C HETATM 35 O14 UNL 1 -16.517 0.012 1.886 1.00 0.00 O HETATM 36 C21 UNL 1 -16.191 1.990 3.075 1.00 0.00 C HETATM 37 O15 UNL 1 -17.454 2.479 2.824 1.00 0.00 O HETATM 38 C22 UNL 1 -16.079 2.397 -0.060 1.00 0.00 C HETATM 39 O16 UNL 1 -16.612 3.458 0.732 1.00 0.00 O HETATM 40 C23 UNL 1 -17.244 1.550 -0.530 1.00 0.00 C HETATM 41 O17 UNL 1 -18.063 2.467 -1.237 1.00 0.00 O HETATM 42 C24 UNL 1 -16.833 0.510 -1.477 1.00 0.00 C HETATM 43 O18 UNL 1 -16.274 -0.500 -1.136 1.00 0.00 O HETATM 44 C25 UNL 1 -12.016 0.189 0.213 1.00 0.00 C HETATM 45 O19 UNL 1 -12.336 -0.285 1.514 1.00 0.00 O HETATM 46 C26 UNL 1 -7.856 -0.968 0.164 1.00 0.00 C HETATM 47 N2 UNL 1 -8.729 -2.116 0.207 1.00 0.00 N HETATM 48 C27 UNL 1 -8.931 -2.873 -0.996 1.00 0.00 C HETATM 49 C28 UNL 1 -9.792 -4.053 -1.093 1.00 0.00 C HETATM 50 O20 UNL 1 -8.322 -2.501 -2.061 1.00 0.00 O HETATM 51 C29 UNL 1 -6.555 -1.178 0.921 1.00 0.00 C HETATM 52 O21 UNL 1 -5.972 -2.310 0.292 1.00 0.00 O HETATM 53 C30 UNL 1 -2.433 -0.966 0.649 1.00 0.00 C HETATM 54 O22 UNL 1 -3.065 -2.106 1.132 1.00 0.00 O HETATM 55 O23 UNL 1 1.949 0.054 1.865 1.00 0.00 O HETATM 56 C31 UNL 1 3.272 -0.055 1.648 1.00 0.00 C HETATM 57 C32 UNL 1 3.812 1.025 0.701 1.00 0.00 C HETATM 58 O24 UNL 1 3.585 2.310 1.221 1.00 0.00 O HETATM 59 C33 UNL 1 3.852 -1.405 1.372 1.00 0.00 C HETATM 60 O25 UNL 1 5.010 -1.179 0.608 1.00 0.00 O HETATM 61 C34 UNL 1 6.158 -1.613 1.211 1.00 0.00 C HETATM 62 O26 UNL 1 6.903 -0.551 1.820 1.00 0.00 O HETATM 63 C35 UNL 1 7.457 -1.195 2.955 1.00 0.00 C HETATM 64 C36 UNL 1 8.235 -0.225 3.783 1.00 0.00 C HETATM 65 O27 UNL 1 9.266 0.397 3.113 1.00 0.00 O HETATM 66 C37 UNL 1 8.120 -2.495 2.654 1.00 0.00 C HETATM 67 O28 UNL 1 9.300 -2.687 3.370 1.00 0.00 O HETATM 68 C38 UNL 1 8.439 -2.496 1.135 1.00 0.00 C HETATM 69 O29 UNL 1 9.092 -1.322 0.948 1.00 0.00 O HETATM 70 C39 UNL 1 10.357 -1.340 0.422 1.00 0.00 C HETATM 71 O30 UNL 1 11.298 -1.084 1.482 1.00 0.00 O HETATM 72 C40 UNL 1 12.514 -1.521 1.052 1.00 0.00 C HETATM 73 C41 UNL 1 13.556 -0.713 1.848 1.00 0.00 C HETATM 74 O31 UNL 1 13.361 -0.942 3.221 1.00 0.00 O HETATM 75 C42 UNL 1 12.841 -1.418 -0.376 1.00 0.00 C HETATM 76 O32 UNL 1 12.667 -2.682 -0.950 1.00 0.00 O HETATM 77 C43 UNL 1 11.939 -0.448 -1.197 1.00 0.00 C HETATM 78 O33 UNL 1 12.733 0.711 -1.336 1.00 0.00 O HETATM 79 C44 UNL 1 13.607 0.621 -2.446 1.00 0.00 C HETATM 80 O34 UNL 1 14.888 0.905 -2.046 1.00 0.00 O HETATM 81 C45 UNL 1 15.835 0.873 -2.993 1.00 0.00 C HETATM 82 C46 UNL 1 16.690 2.147 -2.941 1.00 0.00 C HETATM 83 O35 UNL 1 17.248 2.205 -1.656 1.00 0.00 O HETATM 84 C47 UNL 1 15.302 0.669 -4.402 1.00 0.00 C HETATM 85 O36 UNL 1 16.317 0.979 -5.301 1.00 0.00 O HETATM 86 C48 UNL 1 14.134 1.578 -4.663 1.00 0.00 C HETATM 87 O37 UNL 1 14.508 2.873 -5.020 1.00 0.00 O HETATM 88 C49 UNL 1 13.154 1.598 -3.499 1.00 0.00 C HETATM 89 O38 UNL 1 11.870 1.243 -3.970 1.00 0.00 O HETATM 90 C50 UNL 1 10.667 -0.216 -0.548 1.00 0.00 C HETATM 91 N3 UNL 1 9.550 0.103 -1.389 1.00 0.00 N HETATM 92 C51 UNL 1 8.614 1.123 -0.951 1.00 0.00 C HETATM 93 C52 UNL 1 7.438 1.516 -1.724 1.00 0.00 C HETATM 94 O39 UNL 1 8.833 1.695 0.156 1.00 0.00 O HETATM 95 C53 UNL 1 7.076 -2.492 0.466 1.00 0.00 C HETATM 96 O40 UNL 1 6.656 -3.851 0.530 1.00 0.00 O HETATM 97 C54 UNL 1 2.862 -2.333 0.726 1.00 0.00 C HETATM 98 O41 UNL 1 3.515 -3.093 -0.263 1.00 0.00 O HETATM 99 H1 UNL 1 -0.437 -5.651 -0.637 1.00 0.00 H HETATM 100 H2 UNL 1 0.213 -4.973 -2.175 1.00 0.00 H HETATM 101 H3 UNL 1 -1.154 -4.148 -1.270 1.00 0.00 H HETATM 102 H4 UNL 1 -0.085 -2.119 -1.024 1.00 0.00 H HETATM 103 H5 UNL 1 2.090 -0.992 -0.709 1.00 0.00 H HETATM 104 H6 UNL 1 0.805 -1.559 2.067 1.00 0.00 H HETATM 105 H7 UNL 1 -1.031 -1.550 2.165 1.00 0.00 H HETATM 106 H8 UNL 1 -2.451 0.052 3.194 1.00 0.00 H HETATM 107 H9 UNL 1 -0.148 -0.011 3.828 1.00 0.00 H HETATM 108 H10 UNL 1 -2.647 2.259 2.582 1.00 0.00 H HETATM 109 H11 UNL 1 -0.218 2.110 0.739 1.00 0.00 H HETATM 110 H12 UNL 1 -0.298 2.808 2.376 1.00 0.00 H HETATM 111 H13 UNL 1 -2.295 3.986 1.481 1.00 0.00 H HETATM 112 H14 UNL 1 -3.828 0.187 -0.455 1.00 0.00 H HETATM 113 H15 UNL 1 -5.454 0.175 -0.379 1.00 0.00 H HETATM 114 H16 UNL 1 -6.869 1.008 2.204 1.00 0.00 H HETATM 115 H17 UNL 1 -5.014 2.394 2.008 1.00 0.00 H HETATM 116 H18 UNL 1 -5.247 2.723 0.222 1.00 0.00 H HETATM 117 H19 UNL 1 -7.137 3.109 2.357 1.00 0.00 H HETATM 118 H20 UNL 1 -8.705 0.296 1.675 1.00 0.00 H HETATM 119 H21 UNL 1 -10.654 1.317 1.312 1.00 0.00 H HETATM 120 H22 UNL 1 -11.382 3.203 0.210 1.00 0.00 H HETATM 121 H23 UNL 1 -9.953 3.647 -1.525 1.00 0.00 H HETATM 122 H24 UNL 1 -12.279 3.209 -2.007 1.00 0.00 H HETATM 123 H25 UNL 1 -10.155 2.354 -3.020 1.00 0.00 H HETATM 124 H26 UNL 1 -11.597 1.681 -3.803 1.00 0.00 H HETATM 125 H27 UNL 1 -10.500 -0.097 -3.441 1.00 0.00 H HETATM 126 H28 UNL 1 -12.982 2.095 0.334 1.00 0.00 H HETATM 127 H29 UNL 1 -14.350 2.462 1.090 1.00 0.00 H HETATM 128 H30 UNL 1 -14.686 0.627 2.587 1.00 0.00 H HETATM 129 H31 UNL 1 -17.319 0.127 2.444 1.00 0.00 H HETATM 130 H32 UNL 1 -15.530 2.884 3.259 1.00 0.00 H HETATM 131 H33 UNL 1 -16.183 1.467 4.070 1.00 0.00 H HETATM 132 H34 UNL 1 -17.856 2.942 3.578 1.00 0.00 H HETATM 133 H35 UNL 1 -15.597 2.887 -0.919 1.00 0.00 H HETATM 134 H36 UNL 1 -16.140 4.307 0.477 1.00 0.00 H HETATM 135 H37 UNL 1 -17.827 1.181 0.326 1.00 0.00 H HETATM 136 H38 UNL 1 -18.687 1.891 -1.745 1.00 0.00 H HETATM 137 H39 UNL 1 -17.022 0.625 -2.534 1.00 0.00 H HETATM 138 H40 UNL 1 -11.905 -0.694 -0.404 1.00 0.00 H HETATM 139 H41 UNL 1 -11.591 -0.109 2.117 1.00 0.00 H HETATM 140 H42 UNL 1 -7.513 -0.867 -0.917 1.00 0.00 H HETATM 141 H43 UNL 1 -9.187 -2.368 1.085 1.00 0.00 H HETATM 142 H44 UNL 1 -10.842 -3.775 -1.408 1.00 0.00 H HETATM 143 H45 UNL 1 -9.428 -4.747 -1.883 1.00 0.00 H HETATM 144 H46 UNL 1 -9.866 -4.646 -0.162 1.00 0.00 H HETATM 145 H47 UNL 1 -6.800 -1.359 1.972 1.00 0.00 H HETATM 146 H48 UNL 1 -6.105 -3.121 0.836 1.00 0.00 H HETATM 147 H49 UNL 1 -2.082 -1.214 -0.388 1.00 0.00 H HETATM 148 H50 UNL 1 -3.292 -2.775 0.428 1.00 0.00 H HETATM 149 H51 UNL 1 3.758 0.255 2.653 1.00 0.00 H HETATM 150 H52 UNL 1 4.902 0.931 0.554 1.00 0.00 H HETATM 151 H53 UNL 1 3.338 0.991 -0.276 1.00 0.00 H HETATM 152 H54 UNL 1 4.330 2.939 0.974 1.00 0.00 H HETATM 153 H55 UNL 1 4.148 -1.920 2.338 1.00 0.00 H HETATM 154 H56 UNL 1 5.799 -2.168 2.141 1.00 0.00 H HETATM 155 H57 UNL 1 6.532 -1.478 3.570 1.00 0.00 H HETATM 156 H58 UNL 1 7.539 0.570 4.151 1.00 0.00 H HETATM 157 H59 UNL 1 8.648 -0.734 4.690 1.00 0.00 H HETATM 158 H60 UNL 1 9.007 1.317 2.861 1.00 0.00 H HETATM 159 H61 UNL 1 7.479 -3.384 2.804 1.00 0.00 H HETATM 160 H62 UNL 1 9.009 -3.062 4.263 1.00 0.00 H HETATM 161 H63 UNL 1 9.014 -3.403 0.852 1.00 0.00 H HETATM 162 H64 UNL 1 10.636 -2.301 0.042 1.00 0.00 H HETATM 163 H65 UNL 1 12.650 -2.574 1.430 1.00 0.00 H HETATM 164 H66 UNL 1 13.402 0.384 1.699 1.00 0.00 H HETATM 165 H67 UNL 1 14.582 -1.019 1.608 1.00 0.00 H HETATM 166 H68 UNL 1 13.609 -1.855 3.510 1.00 0.00 H HETATM 167 H69 UNL 1 13.919 -1.183 -0.550 1.00 0.00 H HETATM 168 H70 UNL 1 12.392 -2.578 -1.892 1.00 0.00 H HETATM 169 H71 UNL 1 11.934 -0.940 -2.168 1.00 0.00 H HETATM 170 H72 UNL 1 13.568 -0.410 -2.874 1.00 0.00 H HETATM 171 H73 UNL 1 16.557 0.045 -2.830 1.00 0.00 H HETATM 172 H74 UNL 1 17.500 2.034 -3.703 1.00 0.00 H HETATM 173 H75 UNL 1 16.043 3.016 -3.175 1.00 0.00 H HETATM 174 H76 UNL 1 16.581 2.069 -0.963 1.00 0.00 H HETATM 175 H77 UNL 1 15.035 -0.398 -4.585 1.00 0.00 H HETATM 176 H78 UNL 1 16.998 0.244 -5.347 1.00 0.00 H HETATM 177 H79 UNL 1 13.579 1.173 -5.544 1.00 0.00 H HETATM 178 H80 UNL 1 13.711 3.460 -4.786 1.00 0.00 H HETATM 179 H81 UNL 1 13.145 2.611 -3.083 1.00 0.00 H HETATM 180 H82 UNL 1 12.058 0.476 -4.589 1.00 0.00 H HETATM 181 H83 UNL 1 10.760 0.722 0.164 1.00 0.00 H HETATM 182 H84 UNL 1 9.396 -0.369 -2.293 1.00 0.00 H HETATM 183 H85 UNL 1 6.753 0.668 -1.985 1.00 0.00 H HETATM 184 H86 UNL 1 7.649 2.069 -2.663 1.00 0.00 H HETATM 185 H87 UNL 1 6.817 2.214 -1.083 1.00 0.00 H HETATM 186 H88 UNL 1 7.166 -2.298 -0.628 1.00 0.00 H HETATM 187 H89 UNL 1 5.929 -3.896 1.223 1.00 0.00 H HETATM 188 H90 UNL 1 2.487 -3.018 1.490 1.00 0.00 H HETATM 189 H91 UNL 1 3.676 -2.562 -1.078 1.00 0.00 H CONECT 1 2 99 100 101 CONECT 2 3 3 4 CONECT 4 5 102 CONECT 5 6 97 103 CONECT 6 7 55 104 CONECT 7 8 CONECT 8 9 53 105 CONECT 9 10 11 106 CONECT 10 107 CONECT 11 12 14 108 CONECT 12 13 109 110 CONECT 13 111 CONECT 14 15 CONECT 15 16 53 112 CONECT 16 17 CONECT 17 18 51 113 CONECT 18 19 21 114 CONECT 19 20 115 116 CONECT 20 117 CONECT 21 22 CONECT 22 23 46 118 CONECT 23 24 CONECT 24 25 44 119 CONECT 25 26 27 120 CONECT 26 121 CONECT 27 28 30 122 CONECT 28 29 123 124 CONECT 29 125 CONECT 30 31 CONECT 31 32 44 126 CONECT 32 33 CONECT 33 34 38 127 CONECT 34 35 36 128 CONECT 35 129 CONECT 36 37 130 131 CONECT 37 132 CONECT 38 39 40 133 CONECT 39 134 CONECT 40 41 42 135 CONECT 41 136 CONECT 42 43 43 137 CONECT 44 45 138 CONECT 45 139 CONECT 46 47 51 140 CONECT 47 48 141 CONECT 48 49 50 50 CONECT 49 142 143 144 CONECT 51 52 145 CONECT 52 146 CONECT 53 54 147 CONECT 54 148 CONECT 55 56 CONECT 56 57 59 149 CONECT 57 58 150 151 CONECT 58 152 CONECT 59 60 97 153 CONECT 60 61 CONECT 61 62 95 154 CONECT 62 63 CONECT 63 64 66 155 CONECT 64 65 156 157 CONECT 65 158 CONECT 66 67 68 159 CONECT 67 160 CONECT 68 69 95 161 CONECT 69 70 CONECT 70 71 90 162 CONECT 71 72 CONECT 72 73 75 163 CONECT 73 74 164 165 CONECT 74 166 CONECT 75 76 77 167 CONECT 76 168 CONECT 77 78 90 169 CONECT 78 79 CONECT 79 80 88 170 CONECT 80 81 CONECT 81 82 84 171 CONECT 82 83 172 173 CONECT 83 174 CONECT 84 85 86 175 CONECT 85 176 CONECT 86 87 88 177 CONECT 87 178 CONECT 88 89 179 CONECT 89 180 CONECT 90 91 181 CONECT 91 92 182 CONECT 92 93 94 94 CONECT 93 183 184 185 CONECT 95 96 186 CONECT 96 187 CONECT 97 98 188 CONECT 98 189 END SMILES for HMDB0006691 (p-Lacto-N-octaose)CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O INCHI for HMDB0006691 (p-Lacto-N-octaose)InChI=1S/C54H91N3O41/c1-13(67)55-25-34(78)42(23(11-65)90-48(25)96-45-31(75)20(8-62)87-52(38(45)82)92-41(17(71)5-59)28(72)16(70)4-58)93-53-39(83)46(32(76)21(9-63)88-53)97-49-26(56-14(2)68)35(79)43(24(12-66)91-49)94-54-40(84)47(33(77)22(10-64)89-54)98-50-27(57-15(3)69)44(30(74)19(7-61)85-50)95-51-37(81)36(80)29(73)18(6-60)86-51/h4,16-54,59-66,70-84H,5-12H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)/t16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43?,44+,45-,46-,47-,48-,49-,50-,51-,52-,53?,54-/m0/s1 3D Structure for HMDB0006691 (p-Lacto-N-octaose) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C54H91N3O41 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1438.2958 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1437.512799429 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-{[(3R,4S,5S,6R)-4-{[(2S,3R,4R,6R)-3-acetamido-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | N-[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxy}oxan-4-yl]oxy}-5-{[(3R,4S,5S,6R)-4-{[(2S,3R,4R,6R)-3-acetamido-5-{[(2S,3R,4S,5S,6R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 150517-85-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)N[C@@H]1[C@@H](O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H91N3O41/c1-13(67)55-25-34(78)42(23(11-65)90-48(25)96-45-31(75)20(8-62)87-52(38(45)82)92-41(17(71)5-59)28(72)16(70)4-58)93-53-39(83)46(32(76)21(9-63)88-53)97-49-26(56-14(2)68)35(79)43(24(12-66)91-49)94-54-40(84)47(33(77)22(10-64)89-54)98-50-27(57-15(3)69)44(30(74)19(7-61)85-50)95-51-37(81)36(80)29(73)18(6-60)86-51/h4,16-54,59-66,70-84H,5-12H2,1-3H3,(H,55,67)(H,56,68)(H,57,69)/t16-,17+,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43?,44+,45-,46-,47-,48-,49-,50-,51-,52-,53?,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JUJZVMYPNJNART-ZPNUIHFXSA-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 |
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Substituents |
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Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Source
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Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
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Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | FDB024026 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 17216404 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 22833680 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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