Showing metabocard for Maltoundecaose (HMDB0059958)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2013-03-20 21:40:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-14 15:44:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0059958 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Maltoundecaose | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Maltoundecaose belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. Maltoundecaose is an extremely weak basic (essentially neutral) compound (based on its pKa). Maltoundecaose (G11) is a polysaccharide formed from 11 units of glucose joined with an alpha(1-4) bond, fromed from a condensation reaction. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0059958 (Maltoundecaose)Mrv0541 05071310062D 122132 0 0 1 0 999 V2000 8.0103 -13.0459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0103 -13.8709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2957 -12.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -14.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5813 -13.0459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5813 -13.8709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8668 -12.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 -11.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 -14.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -15.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 -14.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 -12.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8682 -11.3959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8682 -12.2209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1536 -10.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1536 -12.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4392 -11.3959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4392 -12.2209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7247 -10.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 -10.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1536 -13.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5826 -12.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5826 -10.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7261 -9.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7261 -10.5709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0116 -9.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0116 -10.9834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2972 -9.7459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2972 -10.5709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5826 -9.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5826 -8.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0116 -11.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4406 -10.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4406 -9.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5841 -8.0959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5841 -8.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8695 -7.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8695 -9.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1551 -8.0959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1551 -8.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4406 -7.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4406 -6.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8695 -10.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2985 -9.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2985 -7.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4420 -6.4459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4420 -7.2709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7274 -6.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7274 -7.6834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0130 -6.4459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0130 -7.2709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2985 -6.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2985 -5.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7274 -8.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1564 -7.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1564 -6.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2999 -4.7959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.2999 -5.6209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5853 -4.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5853 -6.0334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8709 -4.7959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8709 -5.6209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1564 -4.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1564 -3.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5853 -6.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0143 -6.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0143 -4.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1578 -3.1459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1578 -3.9709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.4432 -2.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4432 -4.3834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.7288 -3.1459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7288 -3.9709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0143 -2.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0143 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4432 -5.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8722 -4.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8722 -2.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0157 -1.4959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.0157 -2.3209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3011 -1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3011 -2.7334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5867 -1.4959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.5867 -2.3209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8722 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8722 -0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3011 -3.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7301 -2.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7301 -1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8736 0.1541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8736 -0.6709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1591 0.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1591 -1.0834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4447 0.1541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4447 -0.6709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.7301 0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7301 1.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1591 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5881 -1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5881 0.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7316 1.8041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.7316 0.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.0170 2.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0170 0.5666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3026 1.8041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3026 0.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5881 2.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5881 3.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0170 -0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4460 0.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4460 2.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5895 3.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.5895 2.6291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.8749 3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8749 2.2166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.1605 3.4541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.1605 2.6291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.4460 3.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4460 4.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8749 1.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3039 2.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3039 3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 5 7 1 1 0 0 0 8 7 1 0 0 0 0 6 9 1 6 0 0 0 4 10 1 1 0 0 0 2 11 1 6 0 0 0 1 12 1 6 0 0 0 14 13 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 18 17 1 0 0 0 0 17 19 1 1 0 0 0 20 19 1 0 0 0 0 18 12 1 6 0 0 0 16 21 1 1 0 0 0 14 22 1 6 0 0 0 13 23 1 6 0 0 0 25 24 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 29 28 1 0 0 0 0 28 30 1 1 0 0 0 31 30 1 0 0 0 0 29 23 1 6 0 0 0 27 32 1 1 0 0 0 25 33 1 6 0 0 0 24 34 1 6 0 0 0 36 35 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 40 39 1 0 0 0 0 39 41 1 1 0 0 0 42 41 1 0 0 0 0 40 34 1 6 0 0 0 38 43 1 1 0 0 0 36 44 1 6 0 0 0 35 45 1 6 0 0 0 47 46 1 0 0 0 0 48 46 1 0 0 0 0 49 47 1 0 0 0 0 50 48 1 0 0 0 0 51 49 1 0 0 0 0 51 50 1 0 0 0 0 50 52 1 1 0 0 0 53 52 1 0 0 0 0 51 45 1 6 0 0 0 49 54 1 1 0 0 0 47 55 1 6 0 0 0 46 56 1 6 0 0 0 58 57 1 0 0 0 0 59 57 1 0 0 0 0 60 58 1 0 0 0 0 61 59 1 0 0 0 0 62 60 1 0 0 0 0 62 61 1 0 0 0 0 61 63 1 1 0 0 0 64 63 1 0 0 0 0 62 56 1 6 0 0 0 60 65 1 1 0 0 0 58 66 1 6 0 0 0 57 67 1 6 0 0 0 73 67 1 6 0 0 0 69 68 1 0 0 0 0 70 68 1 0 0 0 0 71 69 1 0 0 0 0 72 70 1 0 0 0 0 73 71 1 0 0 0 0 73 72 1 0 0 0 0 72 74 1 1 0 0 0 75 74 1 0 0 0 0 71 76 1 1 0 0 0 69 77 1 6 0 0 0 68 78 1 6 0 0 0 80 79 1 0 0 0 0 81 79 1 0 0 0 0 82 80 1 0 0 0 0 83 81 1 0 0 0 0 84 82 1 0 0 0 0 84 83 1 0 0 0 0 83 85 1 1 0 0 0 86 85 1 0 0 0 0 84 78 1 6 0 0 0 82 87 1 1 0 0 0 80 88 1 6 0 0 0 79 89 1 6 0 0 0 91 90 1 0 0 0 0 92 90 1 0 0 0 0 93 91 1 0 0 0 0 94 92 1 0 0 0 0 95 93 1 0 0 0 0 95 94 1 0 0 0 0 94 96 1 1 0 0 0 97 96 1 0 0 0 0 95 89 1 6 0 0 0 93 98 1 1 0 0 0 91 99 1 6 0 0 0 90100 1 6 0 0 0 102101 1 0 0 0 0 103101 1 0 0 0 0 104102 1 0 0 0 0 105103 1 0 0 0 0 106104 1 0 0 0 0 106105 1 0 0 0 0 105107 1 1 0 0 0 108107 1 0 0 0 0 106100 1 6 0 0 0 104109 1 1 0 0 0 102110 1 6 0 0 0 101111 1 6 0 0 0 113112 1 0 0 0 0 114112 1 0 0 0 0 115113 1 0 0 0 0 116114 1 0 0 0 0 117115 1 0 0 0 0 117116 1 0 0 0 0 116118 1 1 0 0 0 119118 1 0 0 0 0 117111 1 6 0 0 0 115120 1 1 0 0 0 113121 1 6 0 0 0 112122 1 6 0 0 0 M END 3D MOL for HMDB0059958 (Maltoundecaose)HMDB0059958 RDKit 3D Maltoundecaose 234244 0 0 0 0 0 0 0 0999 V2000 0.9772 0.7364 3.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 1.1605 5.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 1.1073 5.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6532 1.8840 4.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 3.2633 4.4112 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9972 3.8873 3.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 4.6660 2.6832 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4242 3.9468 1.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0656 4.5538 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 3.9634 0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 4.0770 0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 5.4072 -0.1119 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0837 5.4861 -1.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 5.2568 -2.4022 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0138 4.0844 -3.1770 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9236 3.2351 -2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 4.0718 -1.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 3.4604 -3.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 4.3601 -4.2988 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4902 3.7175 -5.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 3.4907 -5.3735 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2025 1.9973 -5.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1328 1.6108 -3.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 2.4680 -2.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 1.9463 -5.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 1.8449 -6.6934 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7878 0.5630 -7.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -0.1358 -7.6750 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2482 -1.1988 -6.6719 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4483 -0.7167 -5.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 0.4803 -5.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -2.4174 -7.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -3.0954 -7.7921 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7644 -3.8701 -6.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -5.1981 -7.2432 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3596 -6.0231 -6.2092 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4883 -7.4334 -6.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 -7.3089 -7.9768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -5.9028 -5.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -6.3901 -4.9863 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0687 -6.0441 -3.7311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 -7.1441 -3.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1147 -7.3544 -1.7395 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9566 -8.6245 -1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 -8.7025 -0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -7.3377 -0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -6.6143 -0.6366 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4547 -5.3209 -0.9012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -4.3221 -0.2463 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2047 -3.5134 0.7200 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6327 -3.8449 2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -3.5818 2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -2.1177 0.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.7555 -0.5247 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6225 -1.8847 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 -0.8676 -0.1731 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7518 -0.0406 1.0645 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2660 1.3665 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 2.2159 1.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 0.0514 1.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 -1.2253 1.6249 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0312 -1.6811 2.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7905 -1.4831 3.9217 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1088 -0.4307 4.8022 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0476 0.7082 5.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 1.1745 3.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4346 -0.9605 5.8618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3272 -1.4967 6.7927 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7091 -2.0570 7.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -1.3821 9.0570 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6097 -0.9920 9.6819 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5051 -0.7404 8.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 -1.8422 7.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 0.0468 10.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9941 0.0466 11.1949 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8903 0.7279 12.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4664 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109221 1 6 110222 1 0 111223 1 6 112224 1 0 113225 1 1 114226 1 0 115227 1 1 116228 1 0 117229 1 1 118230 1 0 119231 1 6 120232 1 0 121233 1 1 122234 1 0 M END 3D SDF for HMDB0059958 (Maltoundecaose)Mrv0541 05071310062D 122132 0 0 1 0 999 V2000 8.0103 -13.0459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0103 -13.8709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2957 -12.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -14.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5813 -13.0459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5813 -13.8709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8668 -12.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 -11.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8668 -14.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2957 -15.1084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 -14.2835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 -12.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8682 -11.3959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8682 -12.2209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1536 -10.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1536 -12.6334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4392 -11.3959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4392 -12.2209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7247 -10.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7247 -10.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1536 -13.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5826 -12.6334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5826 -10.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7261 -9.7459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7261 -10.5709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0116 -9.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0116 -10.9834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2972 -9.7459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2972 -10.5709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.5826 -9.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5826 -8.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0116 -11.8084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4406 -10.9834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4406 -9.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5841 -8.0959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.5841 -8.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8695 -7.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8695 -9.3334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.1551 -8.0959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.1551 -8.9209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4406 -7.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4406 -6.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8695 -10.1584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2985 -9.3334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2985 -7.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4420 -6.4459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4420 -7.2709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7274 -6.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7274 -7.6834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.0130 -6.4459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0130 -7.2709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2985 -6.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2985 -5.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7274 -8.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1564 -7.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1564 -6.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2999 -4.7959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.2999 -5.6209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5853 -4.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5853 -6.0334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.8709 -4.7959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8709 -5.6209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1564 -4.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1564 -3.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5853 -6.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0143 -6.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0143 -4.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1578 -3.1459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1578 -3.9709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.4432 -2.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4432 -4.3834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.7288 -3.1459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.7288 -3.9709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0143 -2.7334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0143 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4432 -5.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8722 -4.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8722 -2.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0157 -1.4959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.0157 -2.3209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3011 -1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3011 -2.7334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5867 -1.4959 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.5867 -2.3209 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8722 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8722 -0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3011 -3.5584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7301 -2.7334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7301 -1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8736 0.1541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8736 -0.6709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1591 0.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1591 -1.0834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4447 0.1541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4447 -0.6709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 28.7301 0.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7301 1.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1591 -1.9084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5881 -1.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5881 0.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7316 1.8041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.7316 0.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.0170 2.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0170 0.5666 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3026 1.8041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3026 0.9791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5881 2.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5881 3.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0170 -0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4460 0.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4460 2.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5895 3.4541 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 36.5895 2.6291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.8749 3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8749 2.2166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 35.1605 3.4541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.1605 2.6291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.4460 3.8666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4460 4.6916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8749 1.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3039 2.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.3039 3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 5 7 1 1 0 0 0 8 7 1 0 0 0 0 6 9 1 6 0 0 0 4 10 1 1 0 0 0 2 11 1 6 0 0 0 1 12 1 6 0 0 0 14 13 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 18 17 1 0 0 0 0 17 19 1 1 0 0 0 20 19 1 0 0 0 0 18 12 1 6 0 0 0 16 21 1 1 0 0 0 14 22 1 6 0 0 0 13 23 1 6 0 0 0 25 24 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 29 28 1 0 0 0 0 28 30 1 1 0 0 0 31 30 1 0 0 0 0 29 23 1 6 0 0 0 27 32 1 1 0 0 0 25 33 1 6 0 0 0 24 34 1 6 0 0 0 36 35 1 0 0 0 0 37 35 1 0 0 0 0 38 36 1 0 0 0 0 39 37 1 0 0 0 0 40 38 1 0 0 0 0 40 39 1 0 0 0 0 39 41 1 1 0 0 0 42 41 1 0 0 0 0 40 34 1 6 0 0 0 38 43 1 1 0 0 0 36 44 1 6 0 0 0 35 45 1 6 0 0 0 47 46 1 0 0 0 0 48 46 1 0 0 0 0 49 47 1 0 0 0 0 50 48 1 0 0 0 0 51 49 1 0 0 0 0 51 50 1 0 0 0 0 50 52 1 1 0 0 0 53 52 1 0 0 0 0 51 45 1 6 0 0 0 49 54 1 1 0 0 0 47 55 1 6 0 0 0 46 56 1 6 0 0 0 58 57 1 0 0 0 0 59 57 1 0 0 0 0 60 58 1 0 0 0 0 61 59 1 0 0 0 0 62 60 1 0 0 0 0 62 61 1 0 0 0 0 61 63 1 1 0 0 0 64 63 1 0 0 0 0 62 56 1 6 0 0 0 60 65 1 1 0 0 0 58 66 1 6 0 0 0 57 67 1 6 0 0 0 73 67 1 6 0 0 0 69 68 1 0 0 0 0 70 68 1 0 0 0 0 71 69 1 0 0 0 0 72 70 1 0 0 0 0 73 71 1 0 0 0 0 73 72 1 0 0 0 0 72 74 1 1 0 0 0 75 74 1 0 0 0 0 71 76 1 1 0 0 0 69 77 1 6 0 0 0 68 78 1 6 0 0 0 80 79 1 0 0 0 0 81 79 1 0 0 0 0 82 80 1 0 0 0 0 83 81 1 0 0 0 0 84 82 1 0 0 0 0 84 83 1 0 0 0 0 83 85 1 1 0 0 0 86 85 1 0 0 0 0 84 78 1 6 0 0 0 82 87 1 1 0 0 0 80 88 1 6 0 0 0 79 89 1 6 0 0 0 91 90 1 0 0 0 0 92 90 1 0 0 0 0 93 91 1 0 0 0 0 94 92 1 0 0 0 0 95 93 1 0 0 0 0 95 94 1 0 0 0 0 94 96 1 1 0 0 0 97 96 1 0 0 0 0 95 89 1 6 0 0 0 93 98 1 1 0 0 0 91 99 1 6 0 0 0 90100 1 6 0 0 0 102101 1 0 0 0 0 103101 1 0 0 0 0 104102 1 0 0 0 0 105103 1 0 0 0 0 106104 1 0 0 0 0 106105 1 0 0 0 0 105107 1 1 0 0 0 108107 1 0 0 0 0 106100 1 6 0 0 0 104109 1 1 0 0 0 102110 1 6 0 0 0 101111 1 6 0 0 0 113112 1 0 0 0 0 114112 1 0 0 0 0 115113 1 0 0 0 0 116114 1 0 0 0 0 117115 1 0 0 0 0 117116 1 0 0 0 0 116118 1 1 0 0 0 119118 1 0 0 0 0 117111 1 6 0 0 0 115120 1 1 0 0 0 113121 1 6 0 0 0 112122 1 6 0 0 0 M END > <DATABASE_ID> HMDB0059958 > <DATABASE_NAME> hmdb > <SMILES> OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O > <INCHI_IDENTIFIER> InChI=1S/C66H112O56/c67-1-12-23(78)24(79)36(91)57(103-12)114-47-14(3-69)105-59(38(93)26(47)81)116-49-16(5-71)107-61(40(95)28(49)83)118-51-18(7-73)109-63(42(97)30(51)85)120-53-20(9-75)111-65(44(99)32(53)87)122-55-22(11-77)112-66(45(100)34(55)89)121-54-21(10-76)110-64(43(98)33(54)88)119-52-19(8-74)108-62(41(96)31(52)86)117-50-17(6-72)106-60(39(94)29(50)84)115-48-15(4-70)104-58(37(92)27(48)82)113-46-13(2-68)102-56(101)35(90)25(46)80/h12-101H,1-11H2/t12-,13-,14-,15-,16-,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-,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1 > <INCHI_KEY> DZIFDDFXDDGQOX-FLCYYJKHSA-N > <FORMULA> C66H112O56 > <MOLECULAR_WEIGHT> 1801.5619 > <EXACT_MASS> 1800.591622416 > <JCHEM_ACCEPTOR_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 168.67104120300627 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 35 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> -2.11 > <JCHEM_LOGP> -20.640895674666663 > <ALOGPS_LOGS> -0.63 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.640739963510102 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.131159730645475 > <JCHEM_PKA_STRONGEST_BASIC> -3.9479880658820568 > <JCHEM_POLAR_SURFACE_AREA> 901.8800000000007 > <JCHEM_REFRACTIVITY> 360.05639999999977 > <JCHEM_ROTATABLE_BOND_COUNT> 31 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.25e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0059958 (Maltoundecaose)HMDB0059958 RDKit 3D Maltoundecaose 234244 0 0 0 0 0 0 0 0999 V2000 0.9772 0.7364 3.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 1.1605 5.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 1.1073 5.0802 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6532 1.8840 4.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 3.2633 4.4112 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9972 3.8873 3.2434 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 4.6660 2.6832 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4242 3.9468 1.4473 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0656 4.5538 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 3.9634 0.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 4.0770 0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 5.4072 -0.1119 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0837 5.4861 -1.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 5.2568 -2.4022 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0138 4.0844 -3.1770 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9236 3.2351 -2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 4.0718 -1.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 3.4604 -3.8128 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 4.3601 -4.2988 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4902 3.7175 -5.4042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 3.4907 -5.3735 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2025 1.9973 -5.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1328 1.6108 -3.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 2.4680 -2.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 1.9463 -5.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 1.8449 -6.6934 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7878 0.5630 -7.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -0.1358 -7.6750 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2482 -1.1988 -6.6719 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4483 -0.7167 -5.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 0.4803 -5.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5612 -2.4174 -7.2308 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 -3.0954 -7.7921 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7644 -3.8701 -6.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -5.1981 -7.2432 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3596 -6.0231 -6.2092 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4883 -7.4334 -6.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 -7.3089 -7.9768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -5.9028 -5.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 -6.3901 -4.9863 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0687 -6.0441 -3.7311 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 -7.1441 -3.0226 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1147 -7.3544 -1.7395 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9566 -8.6245 -1.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8276 -8.7025 -0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -7.3377 -0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -6.6143 -0.6366 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4547 -5.3209 -0.9012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -4.3221 -0.2463 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2047 -3.5134 0.7200 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6327 -3.8449 2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -3.5818 2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 -2.1177 0.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6441 -1.7555 -0.5247 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6225 -1.8847 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5017 -0.8676 -0.1731 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7518 -0.0406 1.0645 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2660 1.3665 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3856 2.2159 1.8640 O 0 0 0 0 0 0 0 0 0 0 0 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0 51 52 1 0 50 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 57 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 64 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 71 74 1 0 74 75 1 0 75 76 1 0 75 77 1 0 77 78 1 0 77 79 1 0 79 80 1 0 68 81 1 0 81 82 1 0 81 83 1 0 83 84 1 0 61 85 1 0 85 86 1 0 85 87 1 0 87 88 1 0 54 89 1 0 89 90 1 0 89 91 1 0 91 92 1 0 47 93 1 0 93 94 1 0 93 95 1 0 95 96 1 0 40 97 1 0 97 98 1 0 97 99 1 0 99100 1 0 33101 1 0 101102 1 0 101103 1 0 103104 1 0 26105 1 0 105106 1 0 105107 1 0 107108 1 0 19109 1 0 109110 1 0 109111 1 0 111112 1 0 12113 1 0 113114 1 0 113115 1 0 115116 1 0 5117 1 0 117118 1 0 117119 1 0 119120 1 0 119121 1 0 121122 1 0 121 3 1 0 115 7 1 0 111 14 1 0 107 21 1 0 103 28 1 0 99 35 1 0 95 42 1 0 91 49 1 0 87 56 1 0 83 63 1 0 79 70 1 0 1123 1 0 2124 1 0 2125 1 0 3126 1 6 5127 1 1 7128 1 1 8129 1 1 9130 1 0 9131 1 0 10132 1 0 12133 1 6 14134 1 1 15135 1 6 16136 1 0 16137 1 0 17138 1 0 19139 1 1 21140 1 1 22141 1 6 23142 1 0 23143 1 0 24144 1 0 26145 1 1 28146 1 6 29147 1 1 30148 1 0 30149 1 0 31150 1 0 33151 1 6 35152 1 6 36153 1 1 37154 1 0 37155 1 0 38156 1 0 40157 1 1 42158 1 6 43159 1 1 44160 1 0 44161 1 0 45162 1 0 47163 1 1 49164 1 1 50165 1 1 51166 1 0 51167 1 0 52168 1 0 54169 1 6 56170 1 6 57171 1 1 58172 1 0 58173 1 0 59174 1 0 61175 1 1 63176 1 6 64177 1 6 65178 1 0 65179 1 0 66180 1 0 68181 1 1 70182 1 6 71183 1 1 72184 1 0 72185 1 0 73186 1 0 75187 1 6 76188 1 0 77189 1 1 78190 1 0 79191 1 1 80192 1 0 81193 1 6 82194 1 0 83195 1 1 84196 1 0 85197 1 6 86198 1 0 87199 1 6 88200 1 0 89201 1 6 90202 1 0 91203 1 6 92204 1 0 93205 1 1 94206 1 0 95207 1 6 96208 1 0 97209 1 6 98210 1 0 99211 1 6 100212 1 0 101213 1 6 102214 1 0 103215 1 6 104216 1 0 105217 1 6 106218 1 0 107219 1 6 108220 1 0 109221 1 6 110222 1 0 111223 1 6 112224 1 0 113225 1 1 114226 1 0 115227 1 1 116228 1 0 117229 1 1 118230 1 0 119231 1 6 120232 1 0 121233 1 1 122234 1 0 M END PDB for HMDB0059958 (Maltoundecaose)HEADER PROTEIN 07-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-MAY-13 0 HETATM 1 C UNK 0 14.953 -24.352 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 14.953 -25.892 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 13.619 -23.582 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 13.619 -26.662 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.285 -24.352 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.285 -25.892 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 10.951 -23.582 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 10.951 -22.042 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 10.951 -26.662 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 13.619 -28.202 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 16.286 -26.663 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 16.286 -23.582 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 20.287 -21.272 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 20.287 -22.812 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 18.953 -20.502 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 18.953 -23.582 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 17.620 -21.272 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 17.620 -22.812 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 16.286 -20.502 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 16.286 -18.962 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 18.953 -25.122 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 21.621 -23.582 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 21.621 -20.502 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 25.622 -18.192 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 25.622 -19.732 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 24.288 -17.422 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 24.288 -20.502 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 22.955 -18.192 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 22.955 -19.732 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 21.621 -17.422 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 21.621 -15.882 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 24.288 -22.042 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 26.956 -20.502 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 26.956 -17.422 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 30.957 -15.112 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 30.957 -16.652 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 29.623 -14.342 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 29.623 -17.422 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 28.290 -15.112 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.290 -16.652 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 26.956 -14.342 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 26.956 -12.802 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 29.623 -18.962 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 32.291 -17.422 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 32.291 -14.342 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 36.292 -12.032 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 36.292 -13.572 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 34.958 -11.262 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 34.958 -14.342 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 33.624 -12.032 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 33.624 -13.572 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 32.291 -11.262 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 32.291 -9.722 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 34.958 -15.882 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 37.625 -14.342 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 37.625 -11.262 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 41.626 -8.952 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 41.626 -10.492 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 40.293 -8.182 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 40.293 -11.262 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 38.959 -8.952 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 38.959 -10.492 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 37.625 -8.182 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 37.625 -6.642 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 40.293 -12.802 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 42.960 -11.262 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 42.960 -8.182 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 46.961 -5.872 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 46.961 -7.412 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 45.627 -5.102 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 45.627 -8.182 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 44.294 -5.872 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 44.294 -7.412 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 42.960 -5.102 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 42.960 -3.562 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 45.627 -9.722 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 48.295 -8.183 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 48.295 -5.102 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 52.296 -2.792 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 52.296 -4.332 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 50.962 -2.022 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 50.962 -5.102 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 49.629 -2.792 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 49.629 -4.332 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 48.295 -2.022 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 48.295 -0.482 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 50.962 -6.642 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 53.630 -5.102 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 53.630 -2.022 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 57.631 0.288 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 57.631 -1.252 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 56.297 1.058 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 56.297 -2.022 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 54.963 0.288 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 54.963 -1.252 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 53.630 1.058 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 53.630 2.598 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 56.297 -3.562 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 58.964 -2.022 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 58.964 1.058 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 62.966 3.368 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 62.966 1.828 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 61.632 4.138 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 61.632 1.058 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 60.298 3.368 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 60.298 1.828 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 58.964 4.138 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 58.964 5.678 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 61.632 -0.482 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 64.299 1.058 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 64.299 4.138 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 68.300 6.448 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 68.300 4.908 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 66.966 7.218 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 66.966 4.138 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 65.633 6.448 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 65.633 4.908 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 64.299 7.218 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 64.299 8.758 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 66.966 2.598 0.000 0.00 0.00 O+0 HETATM 121 O UNK 0 69.634 4.138 0.000 0.00 0.00 O+0 HETATM 122 O UNK 0 69.634 7.218 0.000 0.00 0.00 O+0 CONECT 1 2 3 12 CONECT 2 1 4 11 CONECT 3 1 5 CONECT 4 2 6 10 CONECT 5 3 6 7 CONECT 6 4 5 9 CONECT 7 5 8 CONECT 8 7 CONECT 9 6 CONECT 10 4 CONECT 11 2 CONECT 12 1 18 CONECT 13 14 15 23 CONECT 14 13 16 22 CONECT 15 13 17 CONECT 16 14 18 21 CONECT 17 15 18 19 CONECT 18 16 17 12 CONECT 19 17 20 CONECT 20 19 CONECT 21 16 CONECT 22 14 CONECT 23 13 29 CONECT 24 25 26 34 CONECT 25 24 27 33 CONECT 26 24 28 CONECT 27 25 29 32 CONECT 28 26 29 30 CONECT 29 27 28 23 CONECT 30 28 31 CONECT 31 30 CONECT 32 27 CONECT 33 25 CONECT 34 24 40 CONECT 35 36 37 45 CONECT 36 35 38 44 CONECT 37 35 39 CONECT 38 36 40 43 CONECT 39 37 40 41 CONECT 40 38 39 34 CONECT 41 39 42 CONECT 42 41 CONECT 43 38 CONECT 44 36 CONECT 45 35 51 CONECT 46 47 48 56 CONECT 47 46 49 55 CONECT 48 46 50 CONECT 49 47 51 54 CONECT 50 48 51 52 CONECT 51 49 50 45 CONECT 52 50 53 CONECT 53 52 CONECT 54 49 CONECT 55 47 CONECT 56 46 62 CONECT 57 58 59 67 CONECT 58 57 60 66 CONECT 59 57 61 CONECT 60 58 62 65 CONECT 61 59 62 63 CONECT 62 60 61 56 CONECT 63 61 64 CONECT 64 63 CONECT 65 60 CONECT 66 58 CONECT 67 57 73 CONECT 68 69 70 78 CONECT 69 68 71 77 CONECT 70 68 72 CONECT 71 69 73 76 CONECT 72 70 73 74 CONECT 73 67 71 72 CONECT 74 72 75 CONECT 75 74 CONECT 76 71 CONECT 77 69 CONECT 78 68 84 CONECT 79 80 81 89 CONECT 80 79 82 88 CONECT 81 79 83 CONECT 82 80 84 87 CONECT 83 81 84 85 CONECT 84 82 83 78 CONECT 85 83 86 CONECT 86 85 CONECT 87 82 CONECT 88 80 CONECT 89 79 95 CONECT 90 91 92 100 CONECT 91 90 93 99 CONECT 92 90 94 CONECT 93 91 95 98 CONECT 94 92 95 96 CONECT 95 93 94 89 CONECT 96 94 97 CONECT 97 96 CONECT 98 93 CONECT 99 91 CONECT 100 90 106 CONECT 101 102 103 111 CONECT 102 101 104 110 CONECT 103 101 105 CONECT 104 102 106 109 CONECT 105 103 106 107 CONECT 106 104 105 100 CONECT 107 105 108 CONECT 108 107 CONECT 109 104 CONECT 110 102 CONECT 111 101 117 CONECT 112 113 114 122 CONECT 113 112 115 121 CONECT 114 112 116 CONECT 115 113 117 120 CONECT 116 114 117 118 CONECT 117 115 116 111 CONECT 118 116 119 CONECT 119 118 CONECT 120 115 CONECT 121 113 CONECT 122 112 MASTER 0 0 0 0 0 0 0 0 122 0 264 0 END 3D PDB for HMDB0059958 (Maltoundecaose)COMPND HMDB0059958 HETATM 1 O1 UNL 1 0.977 0.736 3.923 1.00 0.00 O HETATM 2 C1 UNL 1 1.560 1.160 5.119 1.00 0.00 C HETATM 3 C2 UNL 1 3.070 1.107 5.080 1.00 0.00 C HETATM 4 O2 UNL 1 3.653 1.884 4.117 1.00 0.00 O HETATM 5 C3 UNL 1 3.633 3.263 4.411 1.00 0.00 C HETATM 6 O3 UNL 1 3.997 3.887 3.243 1.00 0.00 O HETATM 7 C4 UNL 1 2.979 4.666 2.683 1.00 0.00 C HETATM 8 C5 UNL 1 2.424 3.947 1.447 1.00 0.00 C HETATM 9 C6 UNL 1 1.066 4.554 1.214 1.00 0.00 C HETATM 10 O4 UNL 1 0.480 3.963 0.102 1.00 0.00 O HETATM 11 O5 UNL 1 3.287 4.077 0.390 1.00 0.00 O HETATM 12 C7 UNL 1 3.260 5.407 -0.112 1.00 0.00 C HETATM 13 O6 UNL 1 4.084 5.486 -1.237 1.00 0.00 O HETATM 14 C8 UNL 1 3.417 5.257 -2.402 1.00 0.00 C HETATM 15 C9 UNL 1 4.014 4.084 -3.177 1.00 0.00 C HETATM 16 C10 UNL 1 4.924 3.235 -2.369 1.00 0.00 C HETATM 17 O7 UNL 1 5.903 4.072 -1.785 1.00 0.00 O HETATM 18 O8 UNL 1 2.983 3.460 -3.813 1.00 0.00 O HETATM 19 C11 UNL 1 2.037 4.360 -4.299 1.00 0.00 C HETATM 20 O9 UNL 1 1.490 3.717 -5.404 1.00 0.00 O HETATM 21 C12 UNL 1 0.155 3.491 -5.374 1.00 0.00 C HETATM 22 C13 UNL 1 -0.203 1.997 -5.163 1.00 0.00 C HETATM 23 C14 UNL 1 0.133 1.611 -3.774 1.00 0.00 C HETATM 24 O10 UNL 1 -0.430 2.468 -2.857 1.00 0.00 O HETATM 25 O11 UNL 1 -1.607 1.946 -5.306 1.00 0.00 O HETATM 26 C15 UNL 1 -1.886 1.845 -6.693 1.00 0.00 C HETATM 27 O12 UNL 1 -1.788 0.563 -7.108 1.00 0.00 O HETATM 28 C16 UNL 1 -2.768 -0.136 -7.675 1.00 0.00 C HETATM 29 C17 UNL 1 -3.248 -1.199 -6.672 1.00 0.00 C HETATM 30 C18 UNL 1 -4.448 -0.717 -5.873 1.00 0.00 C HETATM 31 O13 UNL 1 -4.289 0.480 -5.248 1.00 0.00 O HETATM 32 O14 UNL 1 -3.561 -2.417 -7.231 1.00 0.00 O HETATM 33 C19 UNL 1 -2.497 -3.095 -7.792 1.00 0.00 C HETATM 34 O15 UNL 1 -1.764 -3.870 -6.948 1.00 0.00 O HETATM 35 C20 UNL 1 -1.661 -5.198 -7.243 1.00 0.00 C HETATM 36 C21 UNL 1 -2.360 -6.023 -6.209 1.00 0.00 C HETATM 37 C22 UNL 1 -2.488 -7.433 -6.742 1.00 0.00 C HETATM 38 O16 UNL 1 -3.156 -7.309 -7.977 1.00 0.00 O HETATM 39 O17 UNL 1 -1.743 -5.903 -5.009 1.00 0.00 O HETATM 40 C23 UNL 1 -0.488 -6.390 -4.986 1.00 0.00 C HETATM 41 O18 UNL 1 0.069 -6.044 -3.731 1.00 0.00 O HETATM 42 C24 UNL 1 0.560 -7.144 -3.023 1.00 0.00 C HETATM 43 C25 UNL 1 -0.115 -7.354 -1.740 1.00 0.00 C HETATM 44 C26 UNL 1 -0.957 -8.624 -1.760 1.00 0.00 C HETATM 45 O19 UNL 1 -1.828 -8.703 -0.692 1.00 0.00 O HETATM 46 O20 UNL 1 0.624 -7.338 -0.577 1.00 0.00 O HETATM 47 C27 UNL 1 1.769 -6.614 -0.637 1.00 0.00 C HETATM 48 O21 UNL 1 1.455 -5.321 -0.901 1.00 0.00 O HETATM 49 C28 UNL 1 2.107 -4.322 -0.246 1.00 0.00 C HETATM 50 C29 UNL 1 1.205 -3.513 0.720 1.00 0.00 C HETATM 51 C30 UNL 1 1.633 -3.845 2.127 1.00 0.00 C HETATM 52 O22 UNL 1 2.987 -3.582 2.338 1.00 0.00 O HETATM 53 O23 UNL 1 1.474 -2.118 0.543 1.00 0.00 O HETATM 54 C31 UNL 1 0.644 -1.755 -0.525 1.00 0.00 C HETATM 55 O24 UNL 1 -0.622 -1.885 -0.029 1.00 0.00 O HETATM 56 C32 UNL 1 -1.502 -0.868 -0.173 1.00 0.00 C HETATM 57 C33 UNL 1 -1.752 -0.041 1.064 1.00 0.00 C HETATM 58 C34 UNL 1 -1.266 1.367 0.783 1.00 0.00 C HETATM 59 O25 UNL 1 -1.386 2.216 1.864 1.00 0.00 O HETATM 60 O26 UNL 1 -3.071 0.051 1.416 1.00 0.00 O HETATM 61 C35 UNL 1 -3.663 -1.225 1.625 1.00 0.00 C HETATM 62 O27 UNL 1 -3.031 -1.681 2.767 1.00 0.00 O HETATM 63 C36 UNL 1 -3.791 -1.483 3.922 1.00 0.00 C HETATM 64 C37 UNL 1 -3.109 -0.431 4.802 1.00 0.00 C HETATM 65 C38 UNL 1 -4.048 0.708 5.132 1.00 0.00 C HETATM 66 O28 UNL 1 -4.682 1.175 3.951 1.00 0.00 O HETATM 67 O29 UNL 1 -2.435 -0.961 5.862 1.00 0.00 O HETATM 68 C39 UNL 1 -3.327 -1.497 6.793 1.00 0.00 C HETATM 69 O30 UNL 1 -2.709 -2.057 7.900 1.00 0.00 O HETATM 70 C40 UNL 1 -2.931 -1.382 9.057 1.00 0.00 C HETATM 71 C41 UNL 1 -1.610 -0.992 9.682 1.00 0.00 C HETATM 72 C42 UNL 1 -0.505 -0.740 8.720 1.00 0.00 C HETATM 73 O31 UNL 1 -0.359 -1.842 7.862 1.00 0.00 O HETATM 74 O32 UNL 1 -1.768 0.047 10.585 1.00 0.00 O HETATM 75 C43 UNL 1 -2.994 0.047 11.195 1.00 0.00 C HETATM 76 O33 UNL 1 -2.890 0.728 12.417 1.00 0.00 O HETATM 77 C44 UNL 1 -3.466 -1.346 11.424 1.00 0.00 C HETATM 78 O34 UNL 1 -2.535 -2.056 12.172 1.00 0.00 O HETATM 79 C45 UNL 1 -3.725 -2.123 10.126 1.00 0.00 C HETATM 80 O35 UNL 1 -5.085 -1.951 9.876 1.00 0.00 O HETATM 81 C46 UNL 1 -4.234 -2.506 6.160 1.00 0.00 C HETATM 82 O36 UNL 1 -4.131 -3.783 6.756 1.00 0.00 O HETATM 83 C47 UNL 1 -3.923 -2.743 4.680 1.00 0.00 C HETATM 84 O37 UNL 1 -4.952 -3.561 4.209 1.00 0.00 O HETATM 85 C48 UNL 1 -3.613 -2.056 0.416 1.00 0.00 C HETATM 86 O38 UNL 1 -3.005 -3.278 0.729 1.00 0.00 O HETATM 87 C49 UNL 1 -2.800 -1.406 -0.711 1.00 0.00 C HETATM 88 O39 UNL 1 -3.624 -0.396 -1.221 1.00 0.00 O HETATM 89 C50 UNL 1 1.000 -2.732 -1.642 1.00 0.00 C HETATM 90 O40 UNL 1 0.148 -3.816 -1.669 1.00 0.00 O HETATM 91 C51 UNL 1 2.417 -3.305 -1.348 1.00 0.00 C HETATM 92 O41 UNL 1 3.157 -2.284 -0.811 1.00 0.00 O HETATM 93 C52 UNL 1 2.697 -7.250 -1.694 1.00 0.00 C HETATM 94 O42 UNL 1 3.927 -6.606 -1.636 1.00 0.00 O HETATM 95 C53 UNL 1 2.078 -7.081 -3.008 1.00 0.00 C HETATM 96 O43 UNL 1 2.661 -7.977 -3.911 1.00 0.00 O HETATM 97 C54 UNL 1 0.447 -5.871 -6.068 1.00 0.00 C HETATM 98 O44 UNL 1 1.119 -4.775 -5.529 1.00 0.00 O HETATM 99 C55 UNL 1 -0.201 -5.546 -7.363 1.00 0.00 C HETATM 100 O45 UNL 1 -0.097 -6.580 -8.283 1.00 0.00 O HETATM 101 C56 UNL 1 -1.576 -2.119 -8.512 1.00 0.00 C HETATM 102 O46 UNL 1 -0.605 -1.695 -7.615 1.00 0.00 O HETATM 103 C57 UNL 1 -2.380 -0.886 -8.923 1.00 0.00 C HETATM 104 O47 UNL 1 -3.542 -1.352 -9.524 1.00 0.00 O HETATM 105 C58 UNL 1 -1.021 2.840 -7.461 1.00 0.00 C HETATM 106 O48 UNL 1 0.056 2.227 -8.070 1.00 0.00 O HETATM 107 C59 UNL 1 -0.654 3.985 -6.553 1.00 0.00 C HETATM 108 O49 UNL 1 -1.874 4.523 -6.093 1.00 0.00 O HETATM 109 C60 UNL 1 2.615 5.705 -4.631 1.00 0.00 C HETATM 110 O50 UNL 1 3.421 5.736 -5.743 1.00 0.00 O HETATM 111 C61 UNL 1 3.288 6.353 -3.402 1.00 0.00 C HETATM 112 O51 UNL 1 2.539 7.395 -2.888 1.00 0.00 O HETATM 113 C62 UNL 1 3.396 6.432 0.907 1.00 0.00 C HETATM 114 O52 UNL 1 4.686 7.024 0.732 1.00 0.00 O HETATM 115 C63 UNL 1 3.357 6.045 2.357 1.00 0.00 C HETATM 116 O53 UNL 1 2.487 6.978 2.994 1.00 0.00 O HETATM 117 C64 UNL 1 4.603 3.485 5.531 1.00 0.00 C HETATM 118 O54 UNL 1 5.844 3.932 5.112 1.00 0.00 O HETATM 119 C65 UNL 1 4.883 2.177 6.284 1.00 0.00 C HETATM 120 O55 UNL 1 5.535 2.401 7.485 1.00 0.00 O HETATM 121 C66 UNL 1 3.544 1.498 6.486 1.00 0.00 C HETATM 122 O56 UNL 1 3.722 0.363 7.263 1.00 0.00 O HETATM 123 H1 UNL 1 0.773 1.582 3.425 1.00 0.00 H HETATM 124 H2 UNL 1 1.267 0.479 5.974 1.00 0.00 H HETATM 125 H3 UNL 1 1.203 2.150 5.399 1.00 0.00 H HETATM 126 H4 UNL 1 3.335 0.051 4.867 1.00 0.00 H HETATM 127 H5 UNL 1 2.590 3.530 4.740 1.00 0.00 H HETATM 128 H6 UNL 1 2.132 4.637 3.394 1.00 0.00 H HETATM 129 H7 UNL 1 2.311 2.899 1.709 1.00 0.00 H HETATM 130 H8 UNL 1 0.414 4.256 2.084 1.00 0.00 H HETATM 131 H9 UNL 1 1.075 5.654 1.100 1.00 0.00 H HETATM 132 H10 UNL 1 -0.211 4.515 -0.337 1.00 0.00 H HETATM 133 H11 UNL 1 2.208 5.409 -0.535 1.00 0.00 H HETATM 134 H12 UNL 1 2.377 4.981 -2.118 1.00 0.00 H HETATM 135 H13 UNL 1 4.669 4.511 -4.009 1.00 0.00 H HETATM 136 H14 UNL 1 5.530 2.608 -3.089 1.00 0.00 H HETATM 137 H15 UNL 1 4.486 2.645 -1.573 1.00 0.00 H HETATM 138 H16 UNL 1 6.204 3.761 -0.907 1.00 0.00 H HETATM 139 H17 UNL 1 1.186 4.540 -3.624 1.00 0.00 H HETATM 140 H18 UNL 1 -0.265 3.954 -4.460 1.00 0.00 H HETATM 141 H19 UNL 1 0.294 1.367 -5.911 1.00 0.00 H HETATM 142 H20 UNL 1 1.222 1.484 -3.589 1.00 0.00 H HETATM 143 H21 UNL 1 -0.280 0.558 -3.610 1.00 0.00 H HETATM 144 H22 UNL 1 -0.136 2.211 -1.931 1.00 0.00 H HETATM 145 H23 UNL 1 -2.915 2.196 -6.822 1.00 0.00 H HETATM 146 H24 UNL 1 -3.725 0.416 -7.900 1.00 0.00 H HETATM 147 H25 UNL 1 -2.425 -1.343 -5.961 1.00 0.00 H HETATM 148 H26 UNL 1 -5.397 -0.780 -6.486 1.00 0.00 H HETATM 149 H27 UNL 1 -4.595 -1.487 -5.073 1.00 0.00 H HETATM 150 H28 UNL 1 -3.944 0.455 -4.326 1.00 0.00 H HETATM 151 H29 UNL 1 -2.903 -3.737 -8.601 1.00 0.00 H HETATM 152 H30 UNL 1 -2.229 -5.370 -8.200 1.00 0.00 H HETATM 153 H31 UNL 1 -3.399 -5.640 -6.095 1.00 0.00 H HETATM 154 H32 UNL 1 -3.126 -8.083 -6.121 1.00 0.00 H HETATM 155 H33 UNL 1 -1.512 -7.905 -6.980 1.00 0.00 H HETATM 156 H34 UNL 1 -2.693 -7.827 -8.695 1.00 0.00 H HETATM 157 H35 UNL 1 -0.479 -7.498 -5.024 1.00 0.00 H HETATM 158 H36 UNL 1 0.345 -8.032 -3.688 1.00 0.00 H HETATM 159 H37 UNL 1 -0.867 -6.518 -1.613 1.00 0.00 H HETATM 160 H38 UNL 1 -0.338 -9.530 -1.754 1.00 0.00 H HETATM 161 H39 UNL 1 -1.570 -8.658 -2.686 1.00 0.00 H HETATM 162 H40 UNL 1 -2.041 -7.777 -0.367 1.00 0.00 H HETATM 163 H41 UNL 1 2.391 -6.654 0.269 1.00 0.00 H HETATM 164 H42 UNL 1 2.962 -4.675 0.325 1.00 0.00 H HETATM 165 H43 UNL 1 0.155 -3.745 0.616 1.00 0.00 H HETATM 166 H44 UNL 1 1.079 -3.287 2.888 1.00 0.00 H HETATM 167 H45 UNL 1 1.485 -4.938 2.353 1.00 0.00 H HETATM 168 H46 UNL 1 3.215 -3.636 3.304 1.00 0.00 H HETATM 169 H47 UNL 1 0.904 -0.748 -0.876 1.00 0.00 H HETATM 170 H48 UNL 1 -1.062 -0.156 -0.895 1.00 0.00 H HETATM 171 H49 UNL 1 -1.172 -0.442 1.890 1.00 0.00 H HETATM 172 H50 UNL 1 -1.856 1.795 -0.085 1.00 0.00 H HETATM 173 H51 UNL 1 -0.210 1.359 0.434 1.00 0.00 H HETATM 174 H52 UNL 1 -2.289 2.162 2.215 1.00 0.00 H HETATM 175 H53 UNL 1 -4.699 -0.950 1.890 1.00 0.00 H HETATM 176 H54 UNL 1 -4.749 -1.034 3.616 1.00 0.00 H HETATM 177 H55 UNL 1 -2.322 0.049 4.140 1.00 0.00 H HETATM 178 H56 UNL 1 -4.896 0.411 5.785 1.00 0.00 H HETATM 179 H57 UNL 1 -3.511 1.583 5.545 1.00 0.00 H HETATM 180 H58 UNL 1 -5.031 2.069 4.155 1.00 0.00 H HETATM 181 H59 UNL 1 -3.939 -0.652 7.187 1.00 0.00 H HETATM 182 H60 UNL 1 -3.528 -0.437 8.900 1.00 0.00 H HETATM 183 H61 UNL 1 -1.264 -1.878 10.307 1.00 0.00 H HETATM 184 H62 UNL 1 -0.541 0.217 8.185 1.00 0.00 H HETATM 185 H63 UNL 1 0.452 -0.741 9.329 1.00 0.00 H HETATM 186 H64 UNL 1 0.452 -1.680 7.283 1.00 0.00 H HETATM 187 H65 UNL 1 -3.704 0.646 10.587 1.00 0.00 H HETATM 188 H66 UNL 1 -2.121 1.340 12.366 1.00 0.00 H HETATM 189 H67 UNL 1 -4.394 -1.322 12.040 1.00 0.00 H HETATM 190 H68 UNL 1 -2.278 -1.602 13.003 1.00 0.00 H HETATM 191 H69 UNL 1 -3.418 -3.178 10.196 1.00 0.00 H HETATM 192 H70 UNL 1 -5.282 -0.972 9.957 1.00 0.00 H HETATM 193 H71 UNL 1 -5.319 -2.230 6.253 1.00 0.00 H HETATM 194 H72 UNL 1 -3.170 -3.888 6.955 1.00 0.00 H HETATM 195 H73 UNL 1 -2.977 -3.319 4.641 1.00 0.00 H HETATM 196 H74 UNL 1 -4.550 -4.119 3.488 1.00 0.00 H HETATM 197 H75 UNL 1 -4.631 -2.291 0.060 1.00 0.00 H HETATM 198 H76 UNL 1 -3.654 -3.967 0.973 1.00 0.00 H HETATM 199 H77 UNL 1 -2.681 -2.160 -1.507 1.00 0.00 H HETATM 200 H78 UNL 1 -4.574 -0.580 -1.141 1.00 0.00 H HETATM 201 H79 UNL 1 1.100 -2.247 -2.627 1.00 0.00 H HETATM 202 H80 UNL 1 -0.636 -3.714 -2.229 1.00 0.00 H HETATM 203 H81 UNL 1 2.792 -3.751 -2.265 1.00 0.00 H HETATM 204 H82 UNL 1 3.875 -2.567 -0.198 1.00 0.00 H HETATM 205 H83 UNL 1 2.755 -8.331 -1.418 1.00 0.00 H HETATM 206 H84 UNL 1 4.249 -6.678 -0.710 1.00 0.00 H HETATM 207 H85 UNL 1 2.395 -6.061 -3.405 1.00 0.00 H HETATM 208 H86 UNL 1 3.438 -7.578 -4.382 1.00 0.00 H HETATM 209 H87 UNL 1 1.212 -6.661 -6.231 1.00 0.00 H HETATM 210 H88 UNL 1 1.521 -4.279 -6.285 1.00 0.00 H HETATM 211 H89 UNL 1 0.369 -4.680 -7.809 1.00 0.00 H HETATM 212 H90 UNL 1 0.808 -6.638 -8.708 1.00 0.00 H HETATM 213 H91 UNL 1 -1.072 -2.601 -9.361 1.00 0.00 H HETATM 214 H92 UNL 1 0.294 -1.912 -7.940 1.00 0.00 H HETATM 215 H93 UNL 1 -1.830 -0.320 -9.665 1.00 0.00 H HETATM 216 H94 UNL 1 -4.240 -0.624 -9.567 1.00 0.00 H HETATM 217 H95 UNL 1 -1.660 3.225 -8.305 1.00 0.00 H HETATM 218 H96 UNL 1 0.285 2.690 -8.932 1.00 0.00 H HETATM 219 H97 UNL 1 -0.161 4.827 -7.087 1.00 0.00 H HETATM 220 H98 UNL 1 -1.738 5.358 -5.572 1.00 0.00 H HETATM 221 H99 UNL 1 1.721 6.369 -4.834 1.00 0.00 H HETATM 222 HA0 UNL 1 3.309 6.602 -6.255 1.00 0.00 H HETATM 223 HA1 UNL 1 4.324 6.658 -3.706 1.00 0.00 H HETATM 224 HA2 UNL 1 3.023 8.246 -3.049 1.00 0.00 H HETATM 225 HA3 UNL 1 2.709 7.309 0.707 1.00 0.00 H HETATM 226 HA4 UNL 1 4.900 7.510 1.580 1.00 0.00 H HETATM 227 HA5 UNL 1 4.344 6.248 2.890 1.00 0.00 H HETATM 228 HA6 UNL 1 2.176 6.625 3.868 1.00 0.00 H HETATM 229 HA7 UNL 1 4.219 4.182 6.311 1.00 0.00 H HETATM 230 HA8 UNL 1 6.595 3.496 5.598 1.00 0.00 H HETATM 231 HA9 UNL 1 5.470 1.530 5.595 1.00 0.00 H HETATM 232 HB0 UNL 1 5.294 1.637 8.101 1.00 0.00 H HETATM 233 HB1 UNL 1 2.817 2.201 6.923 1.00 0.00 H HETATM 234 HB2 UNL 1 3.970 -0.415 6.695 1.00 0.00 H CONECT 1 2 123 CONECT 2 3 124 125 CONECT 3 4 121 126 CONECT 4 5 CONECT 5 6 117 127 CONECT 6 7 CONECT 7 8 115 128 CONECT 8 9 11 129 CONECT 9 10 130 131 CONECT 10 132 CONECT 11 12 CONECT 12 13 113 133 CONECT 13 14 CONECT 14 15 111 134 CONECT 15 16 18 135 CONECT 16 17 136 137 CONECT 17 138 CONECT 18 19 CONECT 19 20 109 139 CONECT 20 21 CONECT 21 22 107 140 CONECT 22 23 25 141 CONECT 23 24 142 143 CONECT 24 144 CONECT 25 26 CONECT 26 27 105 145 CONECT 27 28 CONECT 28 29 103 146 CONECT 29 30 32 147 CONECT 30 31 148 149 CONECT 31 150 CONECT 32 33 CONECT 33 34 101 151 CONECT 34 35 CONECT 35 36 99 152 CONECT 36 37 39 153 CONECT 37 38 154 155 CONECT 38 156 CONECT 39 40 CONECT 40 41 97 157 CONECT 41 42 CONECT 42 43 95 158 CONECT 43 44 46 159 CONECT 44 45 160 161 CONECT 45 162 CONECT 46 47 CONECT 47 48 93 163 CONECT 48 49 CONECT 49 50 91 164 CONECT 50 51 53 165 CONECT 51 52 166 167 CONECT 52 168 CONECT 53 54 CONECT 54 55 89 169 CONECT 55 56 CONECT 56 57 87 170 CONECT 57 58 60 171 CONECT 58 59 172 173 CONECT 59 174 CONECT 60 61 CONECT 61 62 85 175 CONECT 62 63 CONECT 63 64 83 176 CONECT 64 65 67 177 CONECT 65 66 178 179 CONECT 66 180 CONECT 67 68 CONECT 68 69 81 181 CONECT 69 70 CONECT 70 71 79 182 CONECT 71 72 74 183 CONECT 72 73 184 185 CONECT 73 186 CONECT 74 75 CONECT 75 76 77 187 CONECT 76 188 CONECT 77 78 79 189 CONECT 78 190 CONECT 79 80 191 CONECT 80 192 CONECT 81 82 83 193 CONECT 82 194 CONECT 83 84 195 CONECT 84 196 CONECT 85 86 87 197 CONECT 86 198 CONECT 87 88 199 CONECT 88 200 CONECT 89 90 91 201 CONECT 90 202 CONECT 91 92 203 CONECT 92 204 CONECT 93 94 95 205 CONECT 94 206 CONECT 95 96 207 CONECT 96 208 CONECT 97 98 99 209 CONECT 98 210 CONECT 99 100 211 CONECT 100 212 CONECT 101 102 103 213 CONECT 102 214 CONECT 103 104 215 CONECT 104 216 CONECT 105 106 107 217 CONECT 106 218 CONECT 107 108 219 CONECT 108 220 CONECT 109 110 111 221 CONECT 110 222 CONECT 111 112 223 CONECT 112 224 CONECT 113 114 115 225 CONECT 114 226 CONECT 115 116 227 CONECT 116 228 CONECT 117 118 119 229 CONECT 118 230 CONECT 119 120 121 231 CONECT 120 232 CONECT 121 122 233 CONECT 122 234 END SMILES for HMDB0059958 (Maltoundecaose)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O INCHI for HMDB0059958 (Maltoundecaose)InChI=1S/C66H112O56/c67-1-12-23(78)24(79)36(91)57(103-12)114-47-14(3-69)105-59(38(93)26(47)81)116-49-16(5-71)107-61(40(95)28(49)83)118-51-18(7-73)109-63(42(97)30(51)85)120-53-20(9-75)111-65(44(99)32(53)87)122-55-22(11-77)112-66(45(100)34(55)89)121-54-21(10-76)110-64(43(98)33(54)88)119-52-19(8-74)108-62(41(96)31(52)86)117-50-17(6-72)106-60(39(94)29(50)84)115-48-15(4-70)104-58(37(92)27(48)82)113-46-13(2-68)102-56(101)35(90)25(46)80/h12-101H,1-11H2/t12-,13-,14-,15-,16-,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-,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1 3D Structure for HMDB0059958 (Maltoundecaose) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C66H112O56 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1801.5619 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1800.591622416 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C66H112O56/c67-1-12-23(78)24(79)36(91)57(103-12)114-47-14(3-69)105-59(38(93)26(47)81)116-49-16(5-71)107-61(40(95)28(49)83)118-51-18(7-73)109-63(42(97)30(51)85)120-53-20(9-75)111-65(44(99)32(53)87)122-55-22(11-77)112-66(45(100)34(55)89)121-54-21(10-76)110-64(43(98)33(54)88)119-52-19(8-74)108-62(41(96)31(52)86)117-50-17(6-72)106-60(39(94)29(50)84)115-48-15(4-70)104-58(37(92)27(48)82)113-46-13(2-68)102-56(101)35(90)25(46)80/h12-101H,1-11H2/t12-,13-,14-,15-,16-,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-,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DZIFDDFXDDGQOX-FLCYYJKHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 131769795 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available |