Showing metabocard for Disialyllacto-N-fucopentaose II (HMDB0006676)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2007-05-30 08:44:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2021-09-14 15:18:06 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0006676 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Disialyllacto-N-fucopentaose II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Disialyllacto-N-fucopentaose II is a sialylated oligosaccharide of human milk. Neutral milk oligosaccharides vary among individuals and over the course of lactation. Sialylated oligosaccharides are important components of glycoproteins and glycolipids and also occur as free oligosaccharides in several body fluids. In human milk, both free and bound sialylated oligosaccharides have potential biological activity and are known to inhibit viral infection. (PMID: 10683228 , 1778981 , 2327786 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0006676 (Disialyllacto-N-fucopentaose II)Mrv0541 02231220482D 100105 0 0 1 0 999 V2000 15.9768 -10.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2143 -8.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1519 -9.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4519 -9.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6913 -11.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5479 -13.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3893 -7.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4209 -14.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8018 -5.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4373 -8.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5479 -11.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5953 -8.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9768 -13.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3097 -9.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5644 -15.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4519 -7.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8808 -10.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7230 -10.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3268 -5.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2940 -9.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7065 -16.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2940 -7.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4058 -13.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3893 -3.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8980 -13.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9920 -14.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1355 -12.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8183 -6.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5953 -6.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8644 -9.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0394 -4.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1038 -7.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5630 -15.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7387 -10.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8644 -3.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3097 -7.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5644 -16.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9143 -4.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4532 -8.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7387 -6.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8820 -8.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6269 -10.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1355 -16.3477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1519 -4.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3893 -9.9687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9768 -9.2542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2143 -9.9687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3893 -8.5398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6269 -9.2542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9768 -11.5083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2625 -12.7457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2625 -11.9207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9768 -13.1582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9768 -7.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1662 -8.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6913 -12.7457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1355 -13.8727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4373 -8.8417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1355 -15.5227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4209 -15.1102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8498 -14.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3893 -6.2858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8498 -15.1102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1662 -8.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8808 -9.2542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5644 -4.8569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3893 -4.8569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5644 -6.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7230 -9.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1519 -5.5714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8808 -7.6043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5953 -8.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0084 -8.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7065 -15.5227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0084 -8.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7230 -7.6043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4058 -13.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8018 -4.1424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7230 -13.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4519 -10.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9920 -15.1102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1038 -6.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8808 -6.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6269 -4.1424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7230 -6.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0242 -8.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8644 -11.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2775 -15.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8498 -16.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7387 -9.2542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0394 -3.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0242 -8.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3268 -4.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4532 -8.8417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8498 -17.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7387 -7.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9143 -3.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1676 -9.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8136 -14.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0906 -4.8569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45 1 1 1 0 0 0 50 1 1 6 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 46 3 1 6 0 0 0 58 3 1 1 0 0 0 49 4 1 1 0 0 0 4 55 1 0 0 0 0 5 50 1 0 0 0 0 5 56 1 0 0 0 0 51 6 1 6 0 0 0 57 6 1 6 0 0 0 7 54 1 0 0 0 0 62 7 1 6 0 0 0 8 57 1 0 0 0 0 8 60 1 0 0 0 0 9 62 1 0 0 0 0 9 67 1 0 0 0 0 10 58 1 0 0 0 0 10 76 1 0 0 0 0 52 11 1 1 0 0 0 12 71 1 0 0 0 0 12 72 1 0 0 0 0 53 13 1 6 0 0 0 72 14 1 1 0 0 0 86 14 1 6 0 0 0 63 15 1 6 0 0 0 64 16 1 1 0 0 0 65 17 1 6 0 0 0 18 69 1 0 0 0 0 70 19 1 6 0 0 0 73 20 1 6 0 0 0 74 21 1 6 0 0 0 75 22 1 6 0 0 0 23 77 1 0 0 0 0 78 24 1 6 0 0 0 25 79 1 0 0 0 0 81 26 1 1 0 0 0 27 79 2 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 30 80 2 0 0 0 0 84 31 1 1 0 0 0 32 82 2 0 0 0 0 33 88 1 0 0 0 0 90 34 1 1 0 0 0 35 91 1 0 0 0 0 92 36 1 6 0 0 0 37 89 2 0 0 0 0 38 93 2 0 0 0 0 94 39 1 1 0 0 0 40 96 1 0 0 0 0 41 98 2 0 0 0 0 47 42 1 6 0 0 0 42 80 1 0 0 0 0 59 43 1 1 0 0 0 43 89 1 0 0 0 0 66 44 1 1 0 0 0 44 93 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 54 1 1 0 0 0 50 52 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 56 1 0 0 0 0 55 64 1 0 0 0 0 55 65 1 0 0 0 0 56 77 1 6 0 0 0 57 61 1 0 0 0 0 57 79 1 0 0 0 0 58 69 1 0 0 0 0 59 60 1 0 0 0 0 59 63 1 0 0 0 0 60 74 1 0 0 0 0 60 99 1 1 0 0 0 61 63 1 0 0 0 0 62 68 1 0 0 0 0 62 82 1 0 0 0 0 64 71 1 0 0 0 0 65 72 1 0 0 0 0 66 67 1 0 0 0 0 66 70 1 0 0 0 0 67 78 1 0 0 0 0 67100 1 1 0 0 0 68 70 1 0 0 0 0 69 73 1 0 0 0 0 71 83 1 1 0 0 0 73 75 1 0 0 0 0 74 81 1 0 0 0 0 75 76 1 0 0 0 0 76 85 1 6 0 0 0 78 84 1 0 0 0 0 80 87 1 0 0 0 0 81 88 1 0 0 0 0 84 91 1 0 0 0 0 86 90 1 0 0 0 0 86 92 1 0 0 0 0 89 95 1 0 0 0 0 90 94 1 0 0 0 0 92 96 1 0 0 0 0 93 97 1 0 0 0 0 94 98 1 0 0 0 0 M END 3D MOL for HMDB0006676 (Disialyllacto-N-fucopentaose II)HMDB0006676 RDKit 3D Disialyllacto-N-fucopentaose II 187192 0 0 0 0 0 0 0 0999 V2000 -2.2813 -1.8965 -2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -1.7426 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -2.5527 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -0.7319 -0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 -0.6176 0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8146 -0.6390 0.1154 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0572 -1.3050 -1.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 -0.7812 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 -0.3457 -3.2350 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7470 0.9705 -2.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 -0.1568 -4.3654 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9126 1.1849 -4.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7144 1.4074 -5.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 -1.1078 -4.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7453 -2.2202 -3.7207 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3394 -3.3975 -4.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -4.2902 -4.6906 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1865 -5.5307 -3.9205 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2764 -6.3306 -3.6693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0957 -6.3881 -4.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 -7.4032 -3.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8121 -4.4280 -6.1224 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0147 -5.2643 -6.8777 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2502 -4.7421 -6.3704 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0963 -3.9558 -5.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5836 -6.1771 -6.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 -6.6157 -5.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9524 -1.7836 -2.2854 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9776 -2.8718 -1.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -1.2069 1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 -0.2012 2.2877 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8620 -0.5920 3.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 -1.5868 4.3466 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 -1.8651 4.8471 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7042 -0.7160 5.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 0.2786 5.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -0.7242 6.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -2.9924 5.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -3.5755 6.2046 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2303 -4.7335 6.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 -3.9041 4.9405 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0766 -3.2865 5.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2431 -4.0546 5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5661 -3.3952 5.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 -5.2938 5.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -3.4061 3.7155 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8674 -4.3178 3.0234 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9993 -3.8674 1.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 -5.7469 2.8974 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3548 -6.4661 4.0524 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 -6.4386 2.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 -5.8171 0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3374 -2.0816 3.8407 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 0.7794 2.2800 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7041 2.1145 2.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 2.8909 3.2815 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4558 3.9112 2.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 4.7411 1.9270 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4465 6.1769 2.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 4.7025 1.7601 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7885 5.9447 1.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1592 4.6158 3.0708 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1090 5.8107 3.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 3.4768 3.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 3.8909 5.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 0.6274 1.2348 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1716 0.6999 1.7353 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8355 1.8052 1.2108 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2011 2.5934 2.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3956 2.2871 2.8407 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3666 0.9507 3.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 1.0423 4.5518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5377 2.4273 1.9026 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6050 1.6742 2.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2472 2.1588 0.4777 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2090 1.4692 -0.1997 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7491 2.0062 -1.3389 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6370 3.1069 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8636 3.3738 0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3047 3.9488 -1.8937 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6584 0.8760 -1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2760 1.3721 -3.1338 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9523 0.3191 -3.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 2.0713 -4.0899 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1729 2.9225 -4.9445 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3450 2.6798 -6.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1491 3.5268 -7.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7758 1.6730 -6.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2210 2.7817 -3.4646 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0562 2.8888 -4.4248 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4778 3.5460 -5.6086 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 1.5676 -4.8598 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0291 0.7532 -3.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 1.9151 -5.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 2.5598 -4.9892 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7862 2.2155 -2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 1.3292 0.3742 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5936 1.4871 -0.9824 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -1.5179 -3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4514 -2.9917 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 -1.4687 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3304 -0.0612 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -1.4647 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2722 0.3721 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 0.1282 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 -0.8874 -3.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 1.4477 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7118 -0.1053 -5.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5252 1.1322 -3.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 1.9705 -4.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 1.8981 -6.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -2.2993 -4.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4337 -3.7399 -4.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -5.1873 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 -7.2558 -3.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 -6.9570 -5.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -5.7545 -4.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 -7.6833 -3.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6198 -3.3899 -6.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 -4.8059 -7.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4965 -4.4487 -7.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 -4.5715 -5.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 -6.8745 -6.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9303 -1.2629 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3928 -2.5340 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 0.4367 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 0.4031 4.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 -0.8075 3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 -0.3737 7.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1373 -3.7185 5.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -2.5155 6.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5359 -2.8922 6.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -4.5521 7.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 -4.9881 4.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1975 -2.2659 4.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3978 -4.1426 5.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 -2.6315 4.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 -2.8357 6.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 -3.2977 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 -4.2801 3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1883 -4.2233 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -5.8772 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0932 -6.1919 4.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -7.4985 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -6.4146 2.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7254 -5.4026 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 0.7678 3.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 2.3493 4.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 4.3764 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 6.1907 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 6.6854 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1029 6.7896 2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 3.8898 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8862 5.8560 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2388 4.4278 2.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 6.2002 3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3707 2.6949 3.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 4.7409 5.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 1.4765 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 2.4054 0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5467 3.0395 3.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3193 0.7416 4.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 0.1000 2.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 0.7072 5.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8735 3.5055 1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9996 2.1682 3.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0816 3.1322 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1294 4.9516 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1322 -0.0750 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4512 0.7720 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1203 2.0623 -2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2407 -0.2540 -4.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9693 1.2686 -4.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6791 3.7893 -4.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2132 3.1625 -7.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0952 4.6055 -6.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7690 3.4580 -8.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5155 3.8321 -3.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 3.5007 -4.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0176 4.3487 -5.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1522 1.0108 -5.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 0.0802 -3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 1.0042 -6.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 2.5735 -6.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 1.8935 -4.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 0.2698 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3229 2.4354 -1.1077 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 18 20 1 0 20 21 1 0 17 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 15 28 1 0 28 29 1 0 6 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 34 33 1 6 34 35 1 0 35 36 2 0 35 37 1 0 34 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 2 0 41 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 46 53 1 0 31 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 54 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 70 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 77 76 1 1 77 78 1 0 78 79 2 0 78 80 1 0 77 81 1 0 81 82 1 0 82 83 1 0 82 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 86 88 2 0 84 89 1 0 89 90 1 0 90 91 1 0 90 92 1 0 92 93 1 0 92 94 1 0 94 95 1 0 89 96 1 0 75 97 1 0 97 98 1 0 66 5 1 0 97 68 1 0 28 8 1 0 53 34 1 0 64 56 1 0 96 77 1 0 1 99 1 0 1100 1 0 1101 1 0 4102 1 0 5103 1 1 6104 1 6 8105 1 0 9106 1 6 10107 1 0 11108 1 6 12109 1 0 12110 1 0 13111 1 0 15112 1 1 17113 1 6 18114 1 1 19115 1 0 20116 1 0 20117 1 0 21118 1 0 22119 1 6 23120 1 0 24121 1 6 25122 1 0 26123 1 0 28124 1 6 29125 1 0 31126 1 6 32127 1 0 32128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 1 40133 1 0 41134 1 6 42135 1 0 44136 1 0 44137 1 0 44138 1 0 46139 1 6 47140 1 1 48141 1 0 49142 1 6 50143 1 0 51144 1 0 51145 1 0 52146 1 0 54147 1 1 56148 1 1 58149 1 6 59150 1 0 59151 1 0 59152 1 0 60153 1 6 61154 1 0 62155 1 6 63156 1 0 64157 1 0 65158 1 0 66159 1 6 68160 1 6 70161 1 1 71162 1 0 71163 1 0 72164 1 0 73165 1 6 74166 1 0 75167 1 6 80168 1 0 81169 1 0 81170 1 0 82171 1 1 83172 1 0 84173 1 6 85174 1 0 87175 1 0 87176 1 0 87177 1 0 89178 1 1 90179 1 1 91180 1 0 92181 1 6 93182 1 0 94183 1 0 94184 1 0 95185 1 0 97186 1 1 98187 1 0 M END 3D SDF for HMDB0006676 (Disialyllacto-N-fucopentaose II)Mrv0541 02231220482D 100105 0 0 1 0 999 V2000 15.9768 -10.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2143 -8.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1519 -9.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4519 -9.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6913 -11.9207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5479 -13.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3893 -7.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4209 -14.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8018 -5.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4373 -8.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5479 -11.5083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5953 -8.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9768 -13.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3097 -9.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5644 -15.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4519 -7.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8808 -10.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7230 -10.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3268 -5.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2940 -9.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7065 -16.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2940 -7.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4058 -13.9832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3893 -3.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8980 -13.1582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9920 -14.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1355 -12.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8183 -6.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.5953 -6.3668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8644 -9.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0394 -4.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1038 -7.5233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5630 -15.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7387 -10.0793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8644 -3.4279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3097 -7.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5644 -16.3477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9143 -4.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4532 -8.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7387 -6.7793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8820 -8.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6269 -10.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1355 -16.3477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.1519 -4.1424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3893 -9.9687 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9768 -9.2542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2143 -9.9687 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3893 -8.5398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6269 -9.2542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9768 -11.5083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2625 -12.7457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.2625 -11.9207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.9768 -13.1582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9768 -7.8254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1662 -8.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6913 -12.7457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1355 -13.8727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.4373 -8.8417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1355 -15.5227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4209 -15.1102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8498 -14.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3893 -6.2858 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8498 -15.1102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1662 -8.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8808 -9.2542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5644 -4.8569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3893 -4.8569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5644 -6.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7230 -9.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1519 -5.5714 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.8808 -7.6043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.5953 -8.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0084 -8.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7065 -15.5227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0084 -8.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7230 -7.6043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4058 -13.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8018 -4.1424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7230 -13.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4519 -10.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9920 -15.1102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1038 -6.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8808 -6.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6269 -4.1424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7230 -6.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0242 -8.8417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.8644 -11.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2775 -15.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8498 -16.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7387 -9.2542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0394 -3.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0242 -8.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3268 -4.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4532 -8.8417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8498 -17.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7387 -7.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9143 -3.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1676 -9.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8136 -14.7596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0906 -4.8569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45 1 1 1 0 0 0 50 1 1 6 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 46 3 1 6 0 0 0 58 3 1 1 0 0 0 49 4 1 1 0 0 0 4 55 1 0 0 0 0 5 50 1 0 0 0 0 5 56 1 0 0 0 0 51 6 1 6 0 0 0 57 6 1 6 0 0 0 7 54 1 0 0 0 0 62 7 1 6 0 0 0 8 57 1 0 0 0 0 8 60 1 0 0 0 0 9 62 1 0 0 0 0 9 67 1 0 0 0 0 10 58 1 0 0 0 0 10 76 1 0 0 0 0 52 11 1 1 0 0 0 12 71 1 0 0 0 0 12 72 1 0 0 0 0 53 13 1 6 0 0 0 72 14 1 1 0 0 0 86 14 1 6 0 0 0 63 15 1 6 0 0 0 64 16 1 1 0 0 0 65 17 1 6 0 0 0 18 69 1 0 0 0 0 70 19 1 6 0 0 0 73 20 1 6 0 0 0 74 21 1 6 0 0 0 75 22 1 6 0 0 0 23 77 1 0 0 0 0 78 24 1 6 0 0 0 25 79 1 0 0 0 0 81 26 1 1 0 0 0 27 79 2 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 30 80 2 0 0 0 0 84 31 1 1 0 0 0 32 82 2 0 0 0 0 33 88 1 0 0 0 0 90 34 1 1 0 0 0 35 91 1 0 0 0 0 92 36 1 6 0 0 0 37 89 2 0 0 0 0 38 93 2 0 0 0 0 94 39 1 1 0 0 0 40 96 1 0 0 0 0 41 98 2 0 0 0 0 47 42 1 6 0 0 0 42 80 1 0 0 0 0 59 43 1 1 0 0 0 43 89 1 0 0 0 0 66 44 1 1 0 0 0 44 93 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 49 1 0 0 0 0 48 54 1 1 0 0 0 50 52 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 56 1 0 0 0 0 55 64 1 0 0 0 0 55 65 1 0 0 0 0 56 77 1 6 0 0 0 57 61 1 0 0 0 0 57 79 1 0 0 0 0 58 69 1 0 0 0 0 59 60 1 0 0 0 0 59 63 1 0 0 0 0 60 74 1 0 0 0 0 60 99 1 1 0 0 0 61 63 1 0 0 0 0 62 68 1 0 0 0 0 62 82 1 0 0 0 0 64 71 1 0 0 0 0 65 72 1 0 0 0 0 66 67 1 0 0 0 0 66 70 1 0 0 0 0 67 78 1 0 0 0 0 67100 1 1 0 0 0 68 70 1 0 0 0 0 69 73 1 0 0 0 0 71 83 1 1 0 0 0 73 75 1 0 0 0 0 74 81 1 0 0 0 0 75 76 1 0 0 0 0 76 85 1 6 0 0 0 78 84 1 0 0 0 0 80 87 1 0 0 0 0 81 88 1 0 0 0 0 84 91 1 0 0 0 0 86 90 1 0 0 0 0 86 92 1 0 0 0 0 89 95 1 0 0 0 0 90 94 1 0 0 0 0 92 96 1 0 0 0 0 93 97 1 0 0 0 0 94 98 1 0 0 0 0 M END > <DATABASE_ID> HMDB0006676 > <DATABASE_NAME> hmdb > <SMILES> [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](OC2[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]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)C1O)C(O)=O)[C@H](O)[C@H](O)CO > <INCHI_IDENTIFIER> InChI=1S/C54H89N3O41/c1-14-30(73)36(79)37(80)48(88-14)93-41-26(13-87-53(51(83)84)5-18(67)27(55-15(2)64)42(96-53)32(75)21(70)8-59)91-47(95-45-34(77)24(11-62)89-49(38(45)81)92-40(23(72)10-61)31(74)20(69)7-58)29(57-17(4)66)44(41)94-50-39(82)46(35(78)25(12-63)90-50)98-54(52(85)86)6-19(68)28(56-16(3)65)43(97-54)33(76)22(71)9-60/h7,14,18-50,59-63,67-82H,5-6,8-13H2,1-4H3,(H,55,64)(H,56,65)(H,57,66)(H,83,84)(H,85,86)/t14-,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-,53+,54-/m0/s1 > <INCHI_KEY> KNWXPODBRXAWBX-PFNBIPCHSA-N > <FORMULA> C54H89N3O41 > <MOLECULAR_WEIGHT> 1436.28 > <EXACT_MASS> 1435.497149365 > <JCHEM_ACCEPTOR_COUNT> 41 > <JCHEM_AVERAGE_POLARIZABILITY> 135.76194942048883 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 26 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,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-acetamido-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > <ALOGPS_LOGP> -2.01 > <JCHEM_LOGP> -14.697296266000002 > <ALOGPS_LOGS> -0.93 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 3.123687686519011 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.515718429001142 > <JCHEM_PKA_STRONGEST_BASIC> -3.8894382594559263 > <JCHEM_POLAR_SURFACE_AREA> 714.5600000000003 > <JCHEM_REFRACTIVITY> 297.0989999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 31 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.67e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,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-acetamido-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0006676 (Disialyllacto-N-fucopentaose II)HMDB0006676 RDKit 3D Disialyllacto-N-fucopentaose II 187192 0 0 0 0 0 0 0 0999 V2000 -2.2813 -1.8965 -2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -1.7426 -0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6134 -2.5527 0.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -0.7319 -0.7646 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3274 -0.6176 0.4065 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8146 -0.6390 0.1154 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0572 -1.3050 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29 1 0 6 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 34 33 1 6 34 35 1 0 35 36 2 0 35 37 1 0 34 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 43 45 2 0 41 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 46 53 1 0 31 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 54 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 70 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 77 76 1 1 77 78 1 0 78 79 2 0 78 80 1 0 77 81 1 0 81 82 1 0 82 83 1 0 82 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 86 88 2 0 84 89 1 0 89 90 1 0 90 91 1 0 90 92 1 0 92 93 1 0 92 94 1 0 94 95 1 0 89 96 1 0 75 97 1 0 97 98 1 0 66 5 1 0 97 68 1 0 28 8 1 0 53 34 1 0 64 56 1 0 96 77 1 0 1 99 1 0 1100 1 0 1101 1 0 4102 1 0 5103 1 1 6104 1 6 8105 1 0 9106 1 6 10107 1 0 11108 1 6 12109 1 0 12110 1 0 13111 1 0 15112 1 1 17113 1 6 18114 1 1 19115 1 0 20116 1 0 20117 1 0 21118 1 0 22119 1 6 23120 1 0 24121 1 6 25122 1 0 26123 1 0 28124 1 6 29125 1 0 31126 1 6 32127 1 0 32128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 1 40133 1 0 41134 1 6 42135 1 0 44136 1 0 44137 1 0 44138 1 0 46139 1 6 47140 1 1 48141 1 0 49142 1 6 50143 1 0 51144 1 0 51145 1 0 52146 1 0 54147 1 1 56148 1 1 58149 1 6 59150 1 0 59151 1 0 59152 1 0 60153 1 6 61154 1 0 62155 1 6 63156 1 0 64157 1 0 65158 1 0 66159 1 6 68160 1 6 70161 1 1 71162 1 0 71163 1 0 72164 1 0 73165 1 6 74166 1 0 75167 1 6 80168 1 0 81169 1 0 81170 1 0 82171 1 1 83172 1 0 84173 1 6 85174 1 0 87175 1 0 87176 1 0 87177 1 0 89178 1 1 90179 1 1 91180 1 0 92181 1 6 93182 1 0 94183 1 0 94184 1 0 95185 1 0 97186 1 1 98187 1 0 M END PDB for HMDB0006676 (Disialyllacto-N-fucopentaose II)HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 O UNK 0 29.823 -19.942 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 32.133 -15.941 0.000 0.00 0.00 O+0 HETATM 3 O UNK 0 28.284 -17.275 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 34.444 -17.275 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 31.157 -22.252 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 27.156 -24.562 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 30.593 -13.274 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 25.052 -26.666 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 31.363 -10.400 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 26.950 -14.965 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 27.156 -21.482 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 38.445 -14.965 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 29.823 -26.102 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 39.778 -17.275 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 29.054 -28.976 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 34.444 -14.195 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 37.111 -18.815 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 25.616 -18.815 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 26.743 -10.400 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 22.949 -17.275 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 23.719 -30.516 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 22.949 -14.195 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 32.491 -26.102 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 30.593 -6.399 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 24.076 -24.562 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 22.385 -26.666 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 26.386 -23.228 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 33.261 -11.733 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 38.445 -11.885 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 35.214 -18.608 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 33.674 -9.066 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 31.927 -14.043 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 19.718 -28.206 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 42.446 -18.815 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 35.214 -6.399 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 39.778 -14.195 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 29.054 -30.516 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 25.973 -9.066 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 43.779 -14.965 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 42.446 -12.655 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 46.446 -16.505 0.000 0.00 0.00 O+0 HETATM 42 N UNK 0 32.904 -19.942 0.000 0.00 0.00 N+0 HETATM 43 N UNK 0 26.386 -30.516 0.000 0.00 0.00 N+0 HETATM 44 N UNK 0 28.284 -7.732 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 30.593 -18.608 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 29.823 -17.275 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 32.133 -18.608 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 30.593 -15.941 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 32.904 -17.275 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 29.823 -21.482 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 28.490 -23.792 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 28.490 -22.252 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 29.823 -24.562 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 29.823 -14.607 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 35.777 -16.505 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 31.157 -23.792 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 26.386 -25.896 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 26.950 -16.505 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 26.386 -28.976 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 25.052 -28.206 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 27.720 -26.666 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 30.593 -11.733 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 27.720 -28.206 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 35.777 -14.965 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 37.111 -17.275 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 29.054 -9.066 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 30.593 -9.066 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 29.054 -11.733 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 25.616 -17.275 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 28.284 -10.400 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 37.111 -14.195 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 38.445 -16.505 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 24.282 -16.505 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 23.719 -28.976 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 24.282 -14.965 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 25.616 -14.195 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 32.491 -24.562 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 31.363 -7.732 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 25.616 -24.562 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 34.444 -19.942 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 22.385 -28.206 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 31.927 -12.504 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 37.111 -12.655 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 32.904 -7.732 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 25.616 -12.655 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 41.112 -16.505 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 35.214 -21.276 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 21.051 -28.976 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 27.720 -31.286 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 42.446 -17.275 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 33.674 -6.399 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 41.112 -14.965 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 26.743 -7.732 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 43.779 -16.505 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 27.720 -32.826 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 42.446 -14.195 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 25.973 -6.399 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 45.113 -17.275 0.000 0.00 0.00 C+0 HETATM 99 H UNK 0 23.919 -27.551 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 31.902 -9.066 0.000 0.00 0.00 H+0 CONECT 1 45 50 CONECT 2 48 49 CONECT 3 46 58 CONECT 4 49 55 CONECT 5 50 56 CONECT 6 51 57 CONECT 7 54 62 CONECT 8 57 60 CONECT 9 62 67 CONECT 10 58 76 CONECT 11 52 CONECT 12 71 72 CONECT 13 53 CONECT 14 72 86 CONECT 15 63 CONECT 16 64 CONECT 17 65 CONECT 18 69 CONECT 19 70 CONECT 20 73 CONECT 21 74 CONECT 22 75 CONECT 23 77 CONECT 24 78 CONECT 25 79 CONECT 26 81 CONECT 27 79 CONECT 28 82 CONECT 29 83 CONECT 30 80 CONECT 31 84 CONECT 32 82 CONECT 33 88 CONECT 34 90 CONECT 35 91 CONECT 36 92 CONECT 37 89 CONECT 38 93 CONECT 39 94 CONECT 40 96 CONECT 41 98 CONECT 42 47 80 CONECT 43 59 89 CONECT 44 66 93 CONECT 45 1 46 47 CONECT 46 3 45 48 CONECT 47 42 45 49 CONECT 48 2 46 54 CONECT 49 2 4 47 CONECT 50 1 5 52 CONECT 51 6 52 53 CONECT 52 11 50 51 CONECT 53 13 51 56 CONECT 54 7 48 CONECT 55 4 64 65 CONECT 56 5 53 77 CONECT 57 6 8 61 79 CONECT 58 3 10 69 CONECT 59 43 60 63 CONECT 60 8 59 74 99 CONECT 61 57 63 CONECT 62 7 9 68 82 CONECT 63 15 59 61 CONECT 64 16 55 71 CONECT 65 17 55 72 CONECT 66 44 67 70 CONECT 67 9 66 78 100 CONECT 68 62 70 CONECT 69 18 58 73 CONECT 70 19 66 68 CONECT 71 12 64 83 CONECT 72 12 14 65 CONECT 73 20 69 75 CONECT 74 21 60 81 CONECT 75 22 73 76 CONECT 76 10 75 85 CONECT 77 23 56 CONECT 78 24 67 84 CONECT 79 25 27 57 CONECT 80 30 42 87 CONECT 81 26 74 88 CONECT 82 28 32 62 CONECT 83 29 71 CONECT 84 31 78 91 CONECT 85 76 CONECT 86 14 90 92 CONECT 87 80 CONECT 88 33 81 CONECT 89 37 43 95 CONECT 90 34 86 94 CONECT 91 35 84 CONECT 92 36 86 96 CONECT 93 38 44 97 CONECT 94 39 90 98 CONECT 95 89 CONECT 96 40 92 CONECT 97 93 CONECT 98 41 94 CONECT 99 60 CONECT 100 67 MASTER 0 0 0 0 0 0 0 0 100 0 210 0 END 3D PDB for HMDB0006676 (Disialyllacto-N-fucopentaose II)COMPND HMDB0006676 HETATM 1 C1 UNL 1 -2.281 -1.896 -2.141 1.00 0.00 C HETATM 2 C2 UNL 1 -1.438 -1.743 -0.911 1.00 0.00 C HETATM 3 O1 UNL 1 -1.613 -2.553 0.020 1.00 0.00 O HETATM 4 N1 UNL 1 -0.463 -0.732 -0.765 1.00 0.00 N HETATM 5 C3 UNL 1 0.327 -0.618 0.406 1.00 0.00 C HETATM 6 C4 UNL 1 1.815 -0.639 0.115 1.00 0.00 C HETATM 7 O2 UNL 1 2.057 -1.305 -1.008 1.00 0.00 O HETATM 8 C5 UNL 1 2.880 -0.781 -1.952 1.00 0.00 C HETATM 9 C6 UNL 1 2.243 -0.346 -3.235 1.00 0.00 C HETATM 10 O3 UNL 1 1.747 0.971 -2.985 1.00 0.00 O HETATM 11 C7 UNL 1 3.190 -0.157 -4.365 1.00 0.00 C HETATM 12 C8 UNL 1 3.913 1.185 -4.196 1.00 0.00 C HETATM 13 O4 UNL 1 4.714 1.407 -5.316 1.00 0.00 O HETATM 14 O5 UNL 1 4.195 -1.108 -4.477 1.00 0.00 O HETATM 15 C9 UNL 1 3.745 -2.220 -3.721 1.00 0.00 C HETATM 16 O6 UNL 1 4.339 -3.397 -4.068 1.00 0.00 O HETATM 17 C10 UNL 1 3.436 -4.290 -4.691 1.00 0.00 C HETATM 18 C11 UNL 1 3.187 -5.531 -3.920 1.00 0.00 C HETATM 19 O7 UNL 1 4.276 -6.331 -3.669 1.00 0.00 O HETATM 20 C12 UNL 1 2.096 -6.388 -4.531 1.00 0.00 C HETATM 21 O8 UNL 1 1.722 -7.403 -3.634 1.00 0.00 O HETATM 22 C13 UNL 1 3.812 -4.428 -6.122 1.00 0.00 C HETATM 23 O9 UNL 1 3.015 -5.264 -6.878 1.00 0.00 O HETATM 24 C14 UNL 1 5.250 -4.742 -6.370 1.00 0.00 C HETATM 25 O10 UNL 1 6.096 -3.956 -5.609 1.00 0.00 O HETATM 26 C15 UNL 1 5.584 -6.177 -6.290 1.00 0.00 C HETATM 27 O11 UNL 1 6.541 -6.616 -5.681 1.00 0.00 O HETATM 28 C16 UNL 1 3.952 -1.784 -2.285 1.00 0.00 C HETATM 29 O12 UNL 1 3.978 -2.872 -1.416 1.00 0.00 O HETATM 30 O13 UNL 1 2.311 -1.207 1.322 1.00 0.00 O HETATM 31 C17 UNL 1 2.295 -0.201 2.288 1.00 0.00 C HETATM 32 C18 UNL 1 2.862 -0.592 3.608 1.00 0.00 C HETATM 33 O14 UNL 1 2.455 -1.587 4.347 1.00 0.00 O HETATM 34 C19 UNL 1 1.245 -1.865 4.847 1.00 0.00 C HETATM 35 C20 UNL 1 0.704 -0.716 5.675 1.00 0.00 C HETATM 36 O15 UNL 1 1.440 0.279 5.814 1.00 0.00 O HETATM 37 O16 UNL 1 -0.521 -0.724 6.260 1.00 0.00 O HETATM 38 C21 UNL 1 1.339 -2.992 5.873 1.00 0.00 C HETATM 39 C22 UNL 1 0.004 -3.575 6.205 1.00 0.00 C HETATM 40 O17 UNL 1 0.230 -4.733 6.981 1.00 0.00 O HETATM 41 C23 UNL 1 -0.746 -3.904 4.941 1.00 0.00 C HETATM 42 N2 UNL 1 -2.077 -3.287 5.046 1.00 0.00 N HETATM 43 C24 UNL 1 -3.243 -4.055 5.322 1.00 0.00 C HETATM 44 C25 UNL 1 -4.566 -3.395 5.422 1.00 0.00 C HETATM 45 O18 UNL 1 -3.143 -5.294 5.482 1.00 0.00 O HETATM 46 C26 UNL 1 -0.081 -3.406 3.715 1.00 0.00 C HETATM 47 C27 UNL 1 0.867 -4.318 3.023 1.00 0.00 C HETATM 48 O19 UNL 1 0.999 -3.867 1.673 1.00 0.00 O HETATM 49 C28 UNL 1 0.483 -5.747 2.897 1.00 0.00 C HETATM 50 O20 UNL 1 0.355 -6.466 4.052 1.00 0.00 O HETATM 51 C29 UNL 1 1.598 -6.439 2.095 1.00 0.00 C HETATM 52 O21 UNL 1 1.838 -5.817 0.891 1.00 0.00 O HETATM 53 O22 UNL 1 0.337 -2.082 3.841 1.00 0.00 O HETATM 54 C30 UNL 1 1.201 0.779 2.280 1.00 0.00 C HETATM 55 O23 UNL 1 1.704 2.114 2.191 1.00 0.00 O HETATM 56 C31 UNL 1 1.359 2.891 3.282 1.00 0.00 C HETATM 57 O24 UNL 1 0.456 3.911 2.899 1.00 0.00 O HETATM 58 C32 UNL 1 0.946 4.741 1.927 1.00 0.00 C HETATM 59 C33 UNL 1 0.447 6.177 2.051 1.00 0.00 C HETATM 60 C34 UNL 1 2.445 4.702 1.760 1.00 0.00 C HETATM 61 O25 UNL 1 2.789 5.945 1.175 1.00 0.00 O HETATM 62 C35 UNL 1 3.159 4.616 3.071 1.00 0.00 C HETATM 63 O26 UNL 1 3.109 5.811 3.784 1.00 0.00 O HETATM 64 C36 UNL 1 2.591 3.477 3.891 1.00 0.00 C HETATM 65 O27 UNL 1 2.364 3.891 5.225 1.00 0.00 O HETATM 66 C37 UNL 1 0.112 0.627 1.235 1.00 0.00 C HETATM 67 O28 UNL 1 -1.172 0.700 1.735 1.00 0.00 O HETATM 68 C38 UNL 1 -1.836 1.805 1.211 1.00 0.00 C HETATM 69 O29 UNL 1 -2.201 2.593 2.273 1.00 0.00 O HETATM 70 C39 UNL 1 -3.396 2.287 2.841 1.00 0.00 C HETATM 71 C40 UNL 1 -3.367 0.951 3.550 1.00 0.00 C HETATM 72 O30 UNL 1 -2.378 1.042 4.552 1.00 0.00 O HETATM 73 C41 UNL 1 -4.538 2.427 1.903 1.00 0.00 C HETATM 74 O31 UNL 1 -5.605 1.674 2.408 1.00 0.00 O HETATM 75 C42 UNL 1 -4.247 2.159 0.478 1.00 0.00 C HETATM 76 O32 UNL 1 -5.209 1.469 -0.200 1.00 0.00 O HETATM 77 C43 UNL 1 -5.749 2.006 -1.339 1.00 0.00 C HETATM 78 C44 UNL 1 -6.637 3.107 -1.013 1.00 0.00 C HETATM 79 O33 UNL 1 -6.864 3.374 0.208 1.00 0.00 O HETATM 80 O34 UNL 1 -7.305 3.949 -1.894 1.00 0.00 O HETATM 81 C45 UNL 1 -6.658 0.876 -1.882 1.00 0.00 C HETATM 82 C46 UNL 1 -7.276 1.372 -3.134 1.00 0.00 C HETATM 83 O35 UNL 1 -7.952 0.319 -3.818 1.00 0.00 O HETATM 84 C47 UNL 1 -6.381 2.071 -4.090 1.00 0.00 C HETATM 85 N3 UNL 1 -7.173 2.922 -4.944 1.00 0.00 N HETATM 86 C48 UNL 1 -7.345 2.680 -6.329 1.00 0.00 C HETATM 87 C49 UNL 1 -8.149 3.527 -7.239 1.00 0.00 C HETATM 88 O36 UNL 1 -6.776 1.673 -6.825 1.00 0.00 O HETATM 89 C50 UNL 1 -5.221 2.782 -3.465 1.00 0.00 C HETATM 90 C51 UNL 1 -4.056 2.889 -4.425 1.00 0.00 C HETATM 91 O37 UNL 1 -4.478 3.546 -5.609 1.00 0.00 O HETATM 92 C52 UNL 1 -3.484 1.568 -4.860 1.00 0.00 C HETATM 93 O38 UNL 1 -3.029 0.753 -3.869 1.00 0.00 O HETATM 94 C53 UNL 1 -2.255 1.915 -5.723 1.00 0.00 C HETATM 95 O39 UNL 1 -1.274 2.560 -4.989 1.00 0.00 O HETATM 96 O40 UNL 1 -4.786 2.216 -2.294 1.00 0.00 O HETATM 97 C54 UNL 1 -2.974 1.329 0.374 1.00 0.00 C HETATM 98 O41 UNL 1 -2.594 1.487 -0.982 1.00 0.00 O HETATM 99 H1 UNL 1 -1.762 -1.518 -3.040 1.00 0.00 H HETATM 100 H2 UNL 1 -2.451 -2.992 -2.354 1.00 0.00 H HETATM 101 H3 UNL 1 -3.256 -1.469 -1.935 1.00 0.00 H HETATM 102 H4 UNL 1 -0.330 -0.061 -1.539 1.00 0.00 H HETATM 103 H5 UNL 1 0.010 -1.465 1.082 1.00 0.00 H HETATM 104 H6 UNL 1 2.272 0.372 0.132 1.00 0.00 H HETATM 105 H7 UNL 1 3.351 0.128 -1.532 1.00 0.00 H HETATM 106 H8 UNL 1 1.361 -0.887 -3.554 1.00 0.00 H HETATM 107 H9 UNL 1 2.349 1.448 -2.381 1.00 0.00 H HETATM 108 H10 UNL 1 2.712 -0.105 -5.358 1.00 0.00 H HETATM 109 H11 UNL 1 4.525 1.132 -3.280 1.00 0.00 H HETATM 110 H12 UNL 1 3.143 1.971 -4.188 1.00 0.00 H HETATM 111 H13 UNL 1 4.275 1.898 -6.028 1.00 0.00 H HETATM 112 H14 UNL 1 2.673 -2.299 -4.008 1.00 0.00 H HETATM 113 H15 UNL 1 2.434 -3.740 -4.702 1.00 0.00 H HETATM 114 H16 UNL 1 2.732 -5.187 -2.926 1.00 0.00 H HETATM 115 H17 UNL 1 3.923 -7.256 -3.476 1.00 0.00 H HETATM 116 H18 UNL 1 2.455 -6.957 -5.436 1.00 0.00 H HETATM 117 H19 UNL 1 1.273 -5.754 -4.858 1.00 0.00 H HETATM 118 H20 UNL 1 0.791 -7.683 -3.903 1.00 0.00 H HETATM 119 H21 UNL 1 3.620 -3.390 -6.590 1.00 0.00 H HETATM 120 H22 UNL 1 2.213 -4.806 -7.249 1.00 0.00 H HETATM 121 H23 UNL 1 5.497 -4.449 -7.455 1.00 0.00 H HETATM 122 H24 UNL 1 6.733 -4.572 -5.167 1.00 0.00 H HETATM 123 H25 UNL 1 4.925 -6.875 -6.811 1.00 0.00 H HETATM 124 H26 UNL 1 4.930 -1.263 -2.244 1.00 0.00 H HETATM 125 H27 UNL 1 4.393 -2.534 -0.567 1.00 0.00 H HETATM 126 H28 UNL 1 3.198 0.437 1.837 1.00 0.00 H HETATM 127 H29 UNL 1 2.979 0.403 4.158 1.00 0.00 H HETATM 128 H30 UNL 1 4.016 -0.808 3.452 1.00 0.00 H HETATM 129 H31 UNL 1 -0.729 -0.374 7.183 1.00 0.00 H HETATM 130 H32 UNL 1 2.137 -3.719 5.655 1.00 0.00 H HETATM 131 H33 UNL 1 1.698 -2.515 6.841 1.00 0.00 H HETATM 132 H34 UNL 1 -0.536 -2.892 6.881 1.00 0.00 H HETATM 133 H35 UNL 1 0.147 -4.552 7.953 1.00 0.00 H HETATM 134 H36 UNL 1 -0.954 -4.988 4.986 1.00 0.00 H HETATM 135 H37 UNL 1 -2.197 -2.266 4.908 1.00 0.00 H HETATM 136 H38 UNL 1 -5.398 -4.143 5.273 1.00 0.00 H HETATM 137 H39 UNL 1 -4.718 -2.632 4.621 1.00 0.00 H HETATM 138 H40 UNL 1 -4.692 -2.836 6.378 1.00 0.00 H HETATM 139 H41 UNL 1 -0.944 -3.298 2.958 1.00 0.00 H HETATM 140 H42 UNL 1 1.919 -4.280 3.378 1.00 0.00 H HETATM 141 H43 UNL 1 0.188 -4.223 1.200 1.00 0.00 H HETATM 142 H44 UNL 1 -0.420 -5.877 2.220 1.00 0.00 H HETATM 143 H45 UNL 1 1.093 -6.192 4.660 1.00 0.00 H HETATM 144 H46 UNL 1 1.313 -7.499 1.970 1.00 0.00 H HETATM 145 H47 UNL 1 2.551 -6.415 2.677 1.00 0.00 H HETATM 146 H48 UNL 1 2.725 -5.403 0.798 1.00 0.00 H HETATM 147 H49 UNL 1 0.668 0.768 3.246 1.00 0.00 H HETATM 148 H50 UNL 1 0.797 2.349 4.071 1.00 0.00 H HETATM 149 H51 UNL 1 0.511 4.376 0.951 1.00 0.00 H HETATM 150 H52 UNL 1 -0.591 6.191 2.434 1.00 0.00 H HETATM 151 H53 UNL 1 0.440 6.685 1.063 1.00 0.00 H HETATM 152 H54 UNL 1 1.103 6.790 2.700 1.00 0.00 H HETATM 153 H55 UNL 1 2.708 3.890 1.076 1.00 0.00 H HETATM 154 H56 UNL 1 2.886 5.856 0.201 1.00 0.00 H HETATM 155 H57 UNL 1 4.239 4.428 2.824 1.00 0.00 H HETATM 156 H58 UNL 1 3.996 6.200 3.909 1.00 0.00 H HETATM 157 H59 UNL 1 3.371 2.695 3.949 1.00 0.00 H HETATM 158 H60 UNL 1 2.821 4.741 5.351 1.00 0.00 H HETATM 159 H61 UNL 1 0.233 1.476 0.528 1.00 0.00 H HETATM 160 H62 UNL 1 -1.160 2.405 0.547 1.00 0.00 H HETATM 161 H63 UNL 1 -3.547 3.039 3.680 1.00 0.00 H HETATM 162 H64 UNL 1 -4.319 0.742 4.075 1.00 0.00 H HETATM 163 H65 UNL 1 -3.137 0.100 2.916 1.00 0.00 H HETATM 164 H66 UNL 1 -2.707 0.707 5.403 1.00 0.00 H HETATM 165 H67 UNL 1 -4.874 3.505 1.985 1.00 0.00 H HETATM 166 H68 UNL 1 -6.000 2.168 3.166 1.00 0.00 H HETATM 167 H69 UNL 1 -4.082 3.132 -0.066 1.00 0.00 H HETATM 168 H70 UNL 1 -7.129 4.952 -1.748 1.00 0.00 H HETATM 169 H71 UNL 1 -6.132 -0.075 -1.943 1.00 0.00 H HETATM 170 H72 UNL 1 -7.451 0.772 -1.107 1.00 0.00 H HETATM 171 H73 UNL 1 -8.120 2.062 -2.866 1.00 0.00 H HETATM 172 H74 UNL 1 -7.241 -0.254 -4.220 1.00 0.00 H HETATM 173 H75 UNL 1 -5.969 1.269 -4.776 1.00 0.00 H HETATM 174 H76 UNL 1 -7.679 3.789 -4.588 1.00 0.00 H HETATM 175 H77 UNL 1 -9.213 3.162 -7.302 1.00 0.00 H HETATM 176 H78 UNL 1 -8.095 4.606 -6.978 1.00 0.00 H HETATM 177 H79 UNL 1 -7.769 3.458 -8.299 1.00 0.00 H HETATM 178 H80 UNL 1 -5.516 3.832 -3.273 1.00 0.00 H HETATM 179 H81 UNL 1 -3.234 3.501 -4.015 1.00 0.00 H HETATM 180 H82 UNL 1 -5.018 4.349 -5.379 1.00 0.00 H HETATM 181 H83 UNL 1 -4.152 1.011 -5.566 1.00 0.00 H HETATM 182 H84 UNL 1 -3.742 0.080 -3.681 1.00 0.00 H HETATM 183 H85 UNL 1 -1.800 1.004 -6.148 1.00 0.00 H HETATM 184 H86 UNL 1 -2.531 2.574 -6.566 1.00 0.00 H HETATM 185 H87 UNL 1 -0.626 1.893 -4.659 1.00 0.00 H HETATM 186 H88 UNL 1 -3.147 0.270 0.536 1.00 0.00 H HETATM 187 H89 UNL 1 -2.323 2.435 -1.108 1.00 0.00 H CONECT 1 2 99 100 101 CONECT 2 3 3 4 CONECT 4 5 102 CONECT 5 6 66 103 CONECT 6 7 30 104 CONECT 7 8 CONECT 8 9 28 105 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 28 112 CONECT 16 17 CONECT 17 18 22 113 CONECT 18 19 20 114 CONECT 19 115 CONECT 20 21 116 117 CONECT 21 118 CONECT 22 23 24 119 CONECT 23 120 CONECT 24 25 26 121 CONECT 25 122 CONECT 26 27 27 123 CONECT 28 29 124 CONECT 29 125 CONECT 30 31 CONECT 31 32 54 126 CONECT 32 33 127 128 CONECT 33 34 CONECT 34 35 38 53 CONECT 35 36 36 37 CONECT 37 129 CONECT 38 39 130 131 CONECT 39 40 41 132 CONECT 40 133 CONECT 41 42 46 134 CONECT 42 43 135 CONECT 43 44 45 45 CONECT 44 136 137 138 CONECT 46 47 53 139 CONECT 47 48 49 140 CONECT 48 141 CONECT 49 50 51 142 CONECT 50 143 CONECT 51 52 144 145 CONECT 52 146 CONECT 54 55 66 147 CONECT 55 56 CONECT 56 57 64 148 CONECT 57 58 CONECT 58 59 60 149 CONECT 59 150 151 152 CONECT 60 61 62 153 CONECT 61 154 CONECT 62 63 64 155 CONECT 63 156 CONECT 64 65 157 CONECT 65 158 CONECT 66 67 159 CONECT 67 68 CONECT 68 69 97 160 CONECT 69 70 CONECT 70 71 73 161 CONECT 71 72 162 163 CONECT 72 164 CONECT 73 74 75 165 CONECT 74 166 CONECT 75 76 97 167 CONECT 76 77 CONECT 77 78 81 96 CONECT 78 79 79 80 CONECT 80 168 CONECT 81 82 169 170 CONECT 82 83 84 171 CONECT 83 172 CONECT 84 85 89 173 CONECT 85 86 174 CONECT 86 87 88 88 CONECT 87 175 176 177 CONECT 89 90 96 178 CONECT 90 91 92 179 CONECT 91 180 CONECT 92 93 94 181 CONECT 93 182 CONECT 94 95 183 184 CONECT 95 185 CONECT 97 98 186 CONECT 98 187 END SMILES for HMDB0006676 (Disialyllacto-N-fucopentaose II)[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](OC2[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]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)C1O)C(O)=O)[C@H](O)[C@H](O)CO INCHI for HMDB0006676 (Disialyllacto-N-fucopentaose II)InChI=1S/C54H89N3O41/c1-14-30(73)36(79)37(80)48(88-14)93-41-26(13-87-53(51(83)84)5-18(67)27(55-15(2)64)42(96-53)32(75)21(70)8-59)91-47(95-45-34(77)24(11-62)89-49(38(45)81)92-40(23(72)10-61)31(74)20(69)7-58)29(57-17(4)66)44(41)94-50-39(82)46(35(78)25(12-63)90-50)98-54(52(85)86)6-19(68)28(56-16(3)65)43(97-54)33(76)22(71)9-60/h7,14,18-50,59-63,67-82H,5-6,8-13H2,1-4H3,(H,55,64)(H,56,65)(H,57,66)(H,83,84)(H,85,86)/t14-,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-,53+,54-/m0/s1 3D Structure for HMDB0006676 (Disialyllacto-N-fucopentaose II) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C54H89N3O41 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1436.28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1435.497149365 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,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-acetamido-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6S)-4-{[(2R,3R,4S,5S,6R)-4-{[(2S,4S,5R,6R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,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-acetamido-3-{[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methoxy}-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 127783-55-5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](OC2[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]2O)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)C1O)C(O)=O)[C@H](O)[C@H](O)CO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C54H89N3O41/c1-14-30(73)36(79)37(80)48(88-14)93-41-26(13-87-53(51(83)84)5-18(67)27(55-15(2)64)42(96-53)32(75)21(70)8-59)91-47(95-45-34(77)24(11-62)89-49(38(45)81)92-40(23(72)10-61)31(74)20(69)7-58)29(57-17(4)66)44(41)94-50-39(82)46(35(78)25(12-63)90-50)98-54(52(85)86)6-19(68)28(56-16(3)65)43(97-54)33(76)22(71)9-60/h7,14,18-50,59-63,67-82H,5-6,8-13H2,1-4H3,(H,55,64)(H,56,65)(H,57,66)(H,83,84)(H,85,86)/t14-,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-,53+,54-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KNWXPODBRXAWBX-PFNBIPCHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | N-acylneuraminic acids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Magnani, John L. Preparation of oligosaccharides and conjugates thereof for the treatment of Pseudomonas bacteria infection. PCT Int. Appl. (2004), 59 pp. CODEN: PIXXD2 WO 2004058304 A1 20040715 CAN 141:106692 AN 2004:565122 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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