Showing metabocard for Disialyllacto-N-hexaose I (HMDB0006681)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2007-05-30 09:24:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:45:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0006681 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Disialyllacto-N-hexaose I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Disialyllacto-N-hexaose I 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 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0006681 (Disialyllacto-N-hexaose I)Mrv0541 02231220482D 113119 0 0 0 0 999 V2000 15.0705 -21.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4993 -18.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3724 -22.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2138 -20.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9283 -16.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6427 -17.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0716 -15.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0705 -19.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.4993 -22.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2290 -24.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9283 -19.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0868 -23.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0716 -13.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3573 -12.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0716 -10.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7862 -16.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9283 -14.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3573 -17.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3199 -8.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2787 -6.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5145 -22.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3804 -7.6081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4205 -21.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5006 -11.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6427 -21.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6580 -20.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0716 -18.5292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4468 -9.9927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0856 -23.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9430 -7.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8825 -8.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6045 -5.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9283 -11.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9334 -4.2905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0868 -24.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7849 -16.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2151 -17.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.7862 -14.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8716 -6.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0054 -7.8945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6626 -8.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9296 -15.2293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2151 -11.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2151 -13.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6076 -5.1370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7477 -4.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3586 -16.0543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6580 -24.6062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.4993 -17.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.5006 -12.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.3405 -4.5387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9434 -23.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9434 -22.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6580 -22.1312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6580 -23.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7849 -21.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2138 -18.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2138 -17.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7849 -20.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4993 -19.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4993 -21.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2290 -23.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9283 -18.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9283 -17.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3724 -23.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2138 -21.0043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6427 -16.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6427 -18.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6427 -15.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3573 -16.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3573 -14.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5145 -23.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0716 -16.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2455 -21.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0716 -11.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7862 -12.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7862 -11.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0716 -12.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9283 -21.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3573 -13.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3573 -18.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3573 -11.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7896 -9.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0376 -8.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9771 -9.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8000 -23.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1973 -5.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4220 -5.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2253 -7.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6949 -8.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9108 -6.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8293 -5.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6860 -6.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3724 -25.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5681 -7.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5006 -16.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6427 -11.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4993 -16.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7900 -5.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2151 -16.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5006 -15.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0147 -5.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1929 -7.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3724 -25.8438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2138 -16.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2151 -12.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9296 -16.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2151 -14.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3828 -4.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1158 -4.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9296 -12.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6441 -16.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2591 -3.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 54 1 0 0 0 0 1 56 1 0 0 0 0 2 57 1 0 0 0 0 2 60 1 0 0 0 0 3 54 1 0 0 0 0 3 65 1 0 0 0 0 4 60 1 0 0 0 0 4 66 1 0 0 0 0 5 64 1 0 0 0 0 5 67 1 0 0 0 0 6 64 1 0 0 0 0 6 68 1 0 0 0 0 7 71 1 0 0 0 0 7 73 1 0 0 0 0 8 59 1 0 0 0 0 9 61 1 0 0 0 0 10 62 1 0 0 0 0 11 63 1 0 0 0 0 12 65 1 0 0 0 0 13 78 1 0 0 0 0 13 80 1 0 0 0 0 14 78 1 0 0 0 0 14 82 1 0 0 0 0 15 75 1 0 0 0 0 15 83 1 0 0 0 0 16 73 1 0 0 0 0 16 96 1 0 0 0 0 17 69 1 0 0 0 0 18 70 1 0 0 0 0 19 83 1 0 0 0 0 19 84 1 0 0 0 0 20 88 1 0 0 0 0 20 91 1 0 0 0 0 21 72 1 0 0 0 0 22 91 1 0 0 0 0 22 95 1 0 0 0 0 23 74 1 0 0 0 0 24 77 1 0 0 0 0 25 79 1 0 0 0 0 26 74 2 0 0 0 0 27 81 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 0 0 0 0 30 89 1 0 0 0 0 31 90 1 0 0 0 0 32 92 1 0 0 0 0 33 97 1 0 0 0 0 34 99 1 0 0 0 0 35 94 2 0 0 0 0 36 98 2 0 0 0 0 37100 1 0 0 0 0 38101 1 0 0 0 0 39102 1 0 0 0 0 40103 1 0 0 0 0 41103 2 0 0 0 0 42107 1 0 0 0 0 43106 2 0 0 0 0 44108 1 0 0 0 0 45109 1 0 0 0 0 46110 2 0 0 0 0 47112 2 0 0 0 0 48 55 1 0 0 0 0 48 94 1 0 0 0 0 49 58 1 0 0 0 0 49 98 1 0 0 0 0 50 76 1 0 0 0 0 50106 1 0 0 0 0 51 87 1 0 0 0 0 51110 1 0 0 0 0 52 53 1 0 0 0 0 52 55 1 0 0 0 0 52 62 1 0 0 0 0 53 54 1 0 0 0 0 54 74 1 0 0 0 0 55 65 1 0 0 0 0 56 59 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 57 63 1 0 0 0 0 58 64 1 0 0 0 0 59 60 1 0 0 0 0 61 66 1 0 0 0 0 62 72 1 0 0 0 0 63 68 1 0 0 0 0 66 79 1 0 0 0 0 67 69 1 0 0 0 0 67 70 1 0 0 0 0 68 81 1 0 0 0 0 69 71 1 0 0 0 0 70 73 1 0 0 0 0 71 80 1 0 0 0 0 72 86 1 0 0 0 0 75 77 1 0 0 0 0 75 82 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 82 97 1 0 0 0 0 83 85 1 0 0 0 0 84 89 1 0 0 0 0 84 95 1 0 0 0 0 85 90 1 0 0 0 0 87 88 1 0 0 0 0 87 92 1 0 0 0 0 88 99 1 0 0 0 0 89 90 1 0 0 0 0 91 93 1 0 0 0 0 91103 1 0 0 0 0 92 93 1 0 0 0 0 94104 1 0 0 0 0 96100 1 0 0 0 0 96101 1 0 0 0 0 98105 1 0 0 0 0 99102 1 0 0 0 0 100107 1 0 0 0 0 101108 1 0 0 0 0 102109 1 0 0 0 0 106111 1 0 0 0 0 107112 1 0 0 0 0 110113 1 0 0 0 0 M END 3D MOL for HMDB0006681 (Disialyllacto-N-hexaose I)HMDB0006681
RDKit 3D
Disialyllacto-N-hexaose I
215221 0 0 0 0 0 0 0 0999 V2000
3.4759 -3.7815 -2.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 -3.0105 -1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1074 -3.5571 -0.9727 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7133 -1.7219 -1.1941 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3437 -0.9954 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 -0.8397 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 0.2945 1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 0.1872 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7071 -0.7198 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7757 -0.0810 -0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4105 0.6622 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2815 1.5876 -1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1071 2.9306 -1.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5420 3.4608 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3473 3.4005 -2.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5926 4.8349 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 5.0609 -0.2181 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 3.7017 -2.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0589 4.0159 -3.6568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6057 4.7570 -2.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0444 5.9447 -1.6309 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3778 5.0863 -3.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9608 4.1768 -3.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 -0.3823 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 -1.1524 -2.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6133 -1.3094 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9373 -1.1412 0.3046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7209 -2.2298 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5030 -1.6799 -1.1744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8636 -2.7313 -2.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7636 -2.9964 -2.9887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 -1.8132 -3.7473 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1476 -3.9578 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0347 -4.7612 -1.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8204 -3.4422 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9049 -2.8658 -0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0030 -2.3505 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2211 -1.3945 -1.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1522 -0.0847 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2182 0.7632 -2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4159 0.4966 -2.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3755 0.3515 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9410 1.1042 0.9988 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8243 -1.0318 0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8454 -0.8515 1.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0943 -1.1172 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0661 -2.5209 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2268 -3.3245 0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9782 -2.9932 -0.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1542 -0.9203 1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4113 -0.2715 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6383 -1.1680 1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5799 -2.2308 0.6267 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.0522 -1.6705 2.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1739 -2.6247 3.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.4507 -2.3007 2.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.3757 -1.3936 2.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.4030 0.4677 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1647 1.8745 0.4640 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.8900 2.9268 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5986 4.3237 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8277 2.6316 -0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.3492 0.0401 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5382 -1.6107 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6649 -2.5278 1.9998 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6681 -2.7856 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1110 -3.4140 3.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5200 -4.3251 4.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6682 -2.3433 3.6298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6642 -1.0312 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1271 -0.0644 1.8761 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5805 -0.6722 2.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 0.3559 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2532 1.4689 2.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9797 1.9705 2.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5784 0.9656 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9214 0.9837 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4643 2.2644 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4324 2.5223 0.9461 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7416 2.5028 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5491 1.8010 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8664 1.8099 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7933 1.3946 2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8310 2.3708 3.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0914 3.3505 3.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6717 2.1456 4.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5441 0.0349 2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2487 -1.0485 2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3494 -1.4720 2.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7176 -0.6791 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6462 -1.7304 0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2869 -2.7893 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2812 -3.8217 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1234 -2.8288 -1.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2284 0.7074 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6907 0.8264 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5713 0.3360 1.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9690 0.4048 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2823 0.8519 -1.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0974 1.2228 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2549 2.5822 -1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0554 1.4566 1.7476 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2013 2.0788 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9513 0.8876 -0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1204 1.7339 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.9095 2.5998 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1826 3.9558 -1.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6889 0.4415 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.2821 2.2957 5.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
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113215 1 0
M END
3D SDF for HMDB0006681 (Disialyllacto-N-hexaose I)
Mrv0541 02231220482D
113119 0 0 0 0 999 V2000
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16.4993 -18.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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16.4993 -22.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2290 -24.6062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9283 -19.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0868 -23.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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21.5006 -12.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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12.5145 -23.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0716 -16.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2455 -21.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.2151 -14.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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23.6441 -16.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2591 -3.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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91103 1 0 0 0 0
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100107 1 0 0 0 0
101108 1 0 0 0 0
102109 1 0 0 0 0
106111 1 0 0 0 0
107112 1 0 0 0 0
110113 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0006681
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)NC1C(O)OC(CC1C(O)C(O)CO)(OC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(O)C(COC4OC(CO)C(OC5OC(COC6(CC(O)C(NC(C)=O)C(O6)C(O)C(O)CO)C(O)=O)C(O)C(O)C5O)C(O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)C2NC(C)=O)C1O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C62H102N4O47/c1-16(74)63-31-20(35(83)22(79)7-67)5-62(60(98)99,113-53(31)95)112-52-40(88)27(12-72)103-58(46(52)94)109-49-34(66-19(4)77)55(102-26(11-71)39(49)87)110-51-41(89)29(105-57(45(51)93)107-47(25(82)10-70)36(84)23(80)8-68)14-100-54-33(65-18(3)76)42(90)48(28(13-73)104-54)108-56-44(92)43(91)38(86)30(106-56)15-101-61(59(96)97)6-21(78)32(64-17(2)75)50(111-61)37(85)24(81)9-69/h8,20-58,67,69-73,78-95H,5-7,9-15H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,96,97)(H,98,99)
> <INCHI_KEY>
UUZWLWYXBNTJDG-UHFFFAOYSA-N
> <FORMULA>
C62H102N4O47
> <MOLECULAR_WEIGHT>
1655.4719
> <EXACT_MASS>
1654.571436518
> <JCHEM_ACCEPTOR_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
155.82782319664673
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
30
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{[2-({2-[(2-{[(5-{[6-({[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-6-hydroxy-4-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-2.30
> <JCHEM_LOGP>
-17.858462369999998
> <ALOGPS_LOGS>
-1.23
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.182900960653818
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5805593836815786
> <JCHEM_PKA_STRONGEST_BASIC>
-3.95452978163127
> <JCHEM_POLAR_SURFACE_AREA>
822.8100000000005
> <JCHEM_REFRACTIVITY>
342.7322999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.80e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({2-[(2-{[(5-{[6-({[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-6-hydroxy-4-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0006681 (Disialyllacto-N-hexaose I)HMDB0006681
RDKit 3D
Disialyllacto-N-hexaose I
215221 0 0 0 0 0 0 0 0999 V2000
3.4759 -3.7815 -2.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1484 -3.0105 -1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1074 -3.5571 -0.9727 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7133 -1.7219 -1.1941 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3437 -0.9954 -0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 -0.8397 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 0.2945 1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4794 0.1872 1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7071 -0.7198 0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7757 -0.0810 -0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4105 0.6622 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5805 -0.6722 2.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4260 0.3559 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2532 1.4689 2.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9797 1.9705 2.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5784 0.9656 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9214 0.9837 0.1469 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4643 2.2644 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.7416 2.5028 0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5491 1.8010 1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8664 1.8099 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7933 1.3946 2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8310 2.3708 3.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0914 3.3505 3.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6717 2.1456 4.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5441 0.0349 2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2487 -1.0485 2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3494 -1.4720 2.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7176 -0.6791 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6462 -1.7304 0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0
14.2869 -2.7893 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2812 -3.8217 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1234 -2.8288 -1.0219 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2284 0.7074 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6907 0.8264 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5713 0.3360 1.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9690 0.4048 -1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2823 0.8519 -1.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0974 1.2228 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2549 2.5822 -1.9444 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0554 1.4566 1.7476 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2013 2.0788 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9513 0.8876 -0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1204 1.7339 -1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4885 1.8669 -2.9829 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9095 2.5998 -1.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1826 3.9558 -1.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6889 0.4415 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 0.5590 -1.8194 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2869 -3.0939 -3.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9151 -1.3192 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2891 -1.5530 0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 -1.7292 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3075 -0.1011 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9929 1.1948 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2940 -1.6756 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2891 2.8775 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4127 2.8980 -2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4028 4.4634 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7901 6.4653 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3514 6.0661 -3.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0037 -1.2429 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1490 2.3048 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7390 4.1657 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7135 0.9788 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8283 -0.2207 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
13 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 2 0
11 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
39 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
46 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
56 57 1 0
51 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 2 0
58 63 1 0
63 64 1 0
63 65 1 0
44 66 1 0
66 67 1 0
35 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 2 0
26 73 1 0
73 74 1 0
6 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
76 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 2 0
87 89 1 0
86 90 1 0
90 91 1 0
91 92 1 0
91 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
95 97 2 0
93 98 1 0
98 99 1 0
99100 1 0
99101 1 0
101102 1 0
101103 1 0
103104 1 0
98105 1 0
83106 1 0
106107 1 0
106108 1 0
108109 1 0
108110 1 0
110111 1 0
79112 1 0
112113 1 0
112 5 1 0
73 9 1 0
110 81 1 0
68 28 1 0
105 86 1 0
66 37 1 0
65 46 1 0
1114 1 0
1115 1 0
1116 1 0
4117 1 0
5118 1 0
6119 1 0
8120 1 0
8121 1 0
9122 1 0
11123 1 0
13124 1 0
14125 1 0
15126 1 0
16127 1 0
16128 1 0
17129 1 0
18130 1 0
19131 1 0
20132 1 0
21133 1 0
22134 1 0
24135 1 0
25136 1 0
26137 1 0
28138 1 0
30139 1 0
31140 1 0
31141 1 0
32142 1 0
33143 1 0
34144 1 0
35145 1 0
37146 1 0
39147 1 0
40148 1 0
40149 1 0
41150 1 0
42151 1 0
43152 1 0
44153 1 0
49154 1 0
50155 1 0
50156 1 0
51157 1 0
52158 1 0
53159 1 0
54160 1 0
55161 1 0
56162 1 0
56163 1 0
57164 1 0
58165 1 0
59166 1 0
61167 1 0
61168 1 0
61169 1 0
63170 1 0
64171 1 0
66172 1 0
67173 1 0
68174 1 0
69175 1 0
71176 1 0
71177 1 0
71178 1 0
73179 1 0
74180 1 0
76181 1 0
77182 1 0
77183 1 0
78184 1 0
79185 1 0
81186 1 0
83187 1 0
84188 1 0
84189 1 0
89190 1 0
90191 1 0
90192 1 0
91193 1 0
92194 1 0
93195 1 0
94196 1 0
96197 1 0
96198 1 0
96199 1 0
98200 1 0
99201 1 0
100202 1 0
101203 1 0
102204 1 0
103205 1 0
103206 1 0
104207 1 0
106208 1 0
107209 1 0
108210 1 0
109211 1 0
110212 1 0
111213 1 0
112214 1 0
113215 1 0
M END
PDB for HMDB0006681 (Disialyllacto-N-hexaose I)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 28.132 -39.978 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 30.799 -35.358 0.000 0.00 0.00 O+0 HETATM 3 O UNK 0 28.695 -42.082 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 32.132 -37.668 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 33.466 -30.738 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 34.800 -33.048 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 37.467 -28.428 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 28.132 -36.898 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 30.799 -41.518 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 24.694 -45.932 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 33.466 -36.898 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 30.029 -44.392 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 37.467 -25.348 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 36.134 -23.038 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 37.467 -19.188 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 38.801 -30.738 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 33.466 -27.658 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 36.134 -32.278 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 37.930 -16.561 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 39.720 -12.032 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 23.360 -42.082 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 39.910 -14.202 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 25.052 -39.978 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 40.134 -20.728 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 34.800 -39.208 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 27.362 -38.644 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 37.467 -34.588 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 34.434 -18.653 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 20.693 -43.622 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 35.360 -13.399 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 33.381 -15.759 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 44.062 -10.452 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 33.466 -21.498 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 39.076 -8.009 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 30.029 -45.932 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 29.465 -29.968 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 41.468 -32.278 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 38.801 -27.658 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 37.094 -11.569 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 42.943 -14.736 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 40.437 -15.649 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 42.802 -28.428 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 41.468 -21.498 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 41.468 -26.118 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 34.734 -9.589 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 44.329 -8.935 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 45.469 -29.968 0.000 0.00 0.00 O+0 HETATM 48 N UNK 0 27.362 -45.932 0.000 0.00 0.00 N+0 HETATM 49 N UNK 0 30.799 -32.278 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 40.134 -23.808 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 41.702 -8.472 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 26.028 -43.622 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 26.028 -42.082 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 27.362 -41.312 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 27.362 -44.392 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 29.465 -39.208 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 32.132 -34.588 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 32.132 -33.048 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 29.465 -37.668 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 30.799 -36.898 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 30.799 -39.978 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 24.694 -44.392 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 33.466 -35.358 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 33.466 -32.278 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 28.695 -43.622 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 32.132 -39.208 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 34.800 -29.968 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 34.800 -34.588 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 34.800 -28.428 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 36.134 -30.738 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 36.134 -27.658 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 23.360 -43.622 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 37.467 -29.968 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 26.592 -39.978 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 37.467 -20.728 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 38.801 -23.038 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 38.801 -21.498 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 37.467 -23.808 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 33.466 -39.978 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 36.134 -26.118 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 36.134 -35.358 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 36.134 -21.498 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 36.941 -17.741 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 37.404 -15.114 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 35.424 -17.473 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 22.027 -44.392 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 41.435 -9.989 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 39.988 -10.515 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 35.887 -14.847 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 34.897 -16.026 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 40.900 -13.022 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 42.615 -10.979 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 42.347 -12.495 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 28.695 -46.702 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 38.394 -13.934 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 40.134 -29.968 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 34.800 -20.728 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 30.799 -30.738 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 38.808 -9.526 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 41.468 -30.738 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 40.134 -28.428 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 37.361 -10.052 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 41.427 -14.469 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 28.695 -48.242 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 32.132 -29.968 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 41.468 -23.038 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 42.802 -29.968 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 41.468 -27.658 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 36.181 -9.062 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 43.149 -7.945 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 42.802 -23.808 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 44.136 -30.738 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 43.417 -6.429 0.000 0.00 0.00 C+0 CONECT 1 54 56 CONECT 2 57 60 CONECT 3 54 65 CONECT 4 60 66 CONECT 5 64 67 CONECT 6 64 68 CONECT 7 71 73 CONECT 8 59 CONECT 9 61 CONECT 10 62 CONECT 11 63 CONECT 12 65 CONECT 13 78 80 CONECT 14 78 82 CONECT 15 75 83 CONECT 16 73 96 CONECT 17 69 CONECT 18 70 CONECT 19 83 84 CONECT 20 88 91 CONECT 21 72 CONECT 22 91 95 CONECT 23 74 CONECT 24 77 CONECT 25 79 CONECT 26 74 CONECT 27 81 CONECT 28 85 CONECT 29 86 CONECT 30 89 CONECT 31 90 CONECT 32 92 CONECT 33 97 CONECT 34 99 CONECT 35 94 CONECT 36 98 CONECT 37 100 CONECT 38 101 CONECT 39 102 CONECT 40 103 CONECT 41 103 CONECT 42 107 CONECT 43 106 CONECT 44 108 CONECT 45 109 CONECT 46 110 CONECT 47 112 CONECT 48 55 94 CONECT 49 58 98 CONECT 50 76 106 CONECT 51 87 110 CONECT 52 53 55 62 CONECT 53 52 54 CONECT 54 1 3 53 74 CONECT 55 48 52 65 CONECT 56 1 59 61 CONECT 57 2 58 63 CONECT 58 49 57 64 CONECT 59 8 56 60 CONECT 60 2 4 59 CONECT 61 9 56 66 CONECT 62 10 52 72 CONECT 63 11 57 68 CONECT 64 5 6 58 CONECT 65 3 12 55 CONECT 66 4 61 79 CONECT 67 5 69 70 CONECT 68 6 63 81 CONECT 69 17 67 71 CONECT 70 18 67 73 CONECT 71 7 69 80 CONECT 72 21 62 86 CONECT 73 7 16 70 CONECT 74 23 26 54 CONECT 75 15 77 82 CONECT 76 50 77 78 CONECT 77 24 75 76 CONECT 78 13 14 76 CONECT 79 25 66 CONECT 80 13 71 CONECT 81 27 68 CONECT 82 14 75 97 CONECT 83 15 19 85 CONECT 84 19 89 95 CONECT 85 28 83 90 CONECT 86 29 72 CONECT 87 51 88 92 CONECT 88 20 87 99 CONECT 89 30 84 90 CONECT 90 31 85 89 CONECT 91 20 22 93 103 CONECT 92 32 87 93 CONECT 93 91 92 CONECT 94 35 48 104 CONECT 95 22 84 CONECT 96 16 100 101 CONECT 97 33 82 CONECT 98 36 49 105 CONECT 99 34 88 102 CONECT 100 37 96 107 CONECT 101 38 96 108 CONECT 102 39 99 109 CONECT 103 40 41 91 CONECT 104 94 CONECT 105 98 CONECT 106 43 50 111 CONECT 107 42 100 112 CONECT 108 44 101 CONECT 109 45 102 CONECT 110 46 51 113 CONECT 111 106 CONECT 112 47 107 CONECT 113 110 MASTER 0 0 0 0 0 0 0 0 113 0 238 0 END 3D PDB for HMDB0006681 (Disialyllacto-N-hexaose I)COMPND HMDB0006681 HETATM 1 C1 UNL 1 3.476 -3.781 -2.657 1.00 0.00 C HETATM 2 C2 UNL 1 4.148 -3.011 -1.554 1.00 0.00 C HETATM 3 O1 UNL 1 5.107 -3.557 -0.973 1.00 0.00 O HETATM 4 N1 UNL 1 3.713 -1.722 -1.194 1.00 0.00 N HETATM 5 C3 UNL 1 4.344 -0.995 -0.164 1.00 0.00 C HETATM 6 C4 UNL 1 3.562 -0.840 1.122 1.00 0.00 C HETATM 7 O2 UNL 1 2.790 0.295 1.053 1.00 0.00 O HETATM 8 C5 UNL 1 1.479 0.187 1.407 1.00 0.00 C HETATM 9 C6 UNL 1 0.707 -0.720 0.473 1.00 0.00 C HETATM 10 O3 UNL 1 0.776 -0.081 -0.777 1.00 0.00 O HETATM 11 C7 UNL 1 -0.411 0.662 -0.981 1.00 0.00 C HETATM 12 O4 UNL 1 -0.281 1.588 -1.978 1.00 0.00 O HETATM 13 C8 UNL 1 -0.107 2.931 -1.521 1.00 0.00 C HETATM 14 C9 UNL 1 -1.542 3.461 -1.284 1.00 0.00 C HETATM 15 O5 UNL 1 -2.347 3.401 -2.396 1.00 0.00 O HETATM 16 C10 UNL 1 -1.593 4.835 -0.706 1.00 0.00 C HETATM 17 O6 UNL 1 -2.918 5.061 -0.218 1.00 0.00 O HETATM 18 C11 UNL 1 0.664 3.702 -2.494 1.00 0.00 C HETATM 19 O7 UNL 1 -0.059 4.016 -3.657 1.00 0.00 O HETATM 20 C12 UNL 1 1.606 4.757 -2.051 1.00 0.00 C HETATM 21 O8 UNL 1 1.044 5.945 -1.631 1.00 0.00 O HETATM 22 C13 UNL 1 2.378 5.086 -3.378 1.00 0.00 C HETATM 23 O9 UNL 1 2.961 4.177 -3.876 1.00 0.00 O HETATM 24 C14 UNL 1 -1.433 -0.382 -1.340 1.00 0.00 C HETATM 25 O10 UNL 1 -0.969 -1.152 -2.433 1.00 0.00 O HETATM 26 C15 UNL 1 -1.613 -1.309 -0.121 1.00 0.00 C HETATM 27 O11 UNL 1 -2.937 -1.141 0.305 1.00 0.00 O HETATM 28 C16 UNL 1 -3.721 -2.230 -0.097 1.00 0.00 C HETATM 29 O12 UNL 1 -4.503 -1.680 -1.174 1.00 0.00 O HETATM 30 C17 UNL 1 -4.864 -2.731 -2.024 1.00 0.00 C HETATM 31 C18 UNL 1 -3.764 -2.996 -2.989 1.00 0.00 C HETATM 32 O13 UNL 1 -3.616 -1.813 -3.747 1.00 0.00 O HETATM 33 C19 UNL 1 -5.148 -3.958 -1.213 1.00 0.00 C HETATM 34 O14 UNL 1 -6.035 -4.761 -1.900 1.00 0.00 O HETATM 35 C20 UNL 1 -5.820 -3.442 0.133 1.00 0.00 C HETATM 36 O15 UNL 1 -6.905 -2.866 -0.088 1.00 0.00 O HETATM 37 C21 UNL 1 -8.003 -2.351 -0.294 1.00 0.00 C HETATM 38 O16 UNL 1 -8.221 -1.394 -1.280 1.00 0.00 O HETATM 39 C22 UNL 1 -8.152 -0.085 -0.880 1.00 0.00 C HETATM 40 C23 UNL 1 -8.218 0.763 -2.158 1.00 0.00 C HETATM 41 O17 UNL 1 -9.416 0.497 -2.832 1.00 0.00 O HETATM 42 C24 UNL 1 -9.375 0.351 -0.051 1.00 0.00 C HETATM 43 O18 UNL 1 -8.941 1.104 0.999 1.00 0.00 O HETATM 44 C25 UNL 1 -9.824 -1.032 0.571 1.00 0.00 C HETATM 45 O19 UNL 1 -10.845 -0.852 1.445 1.00 0.00 O HETATM 46 C26 UNL 1 -12.094 -1.117 0.791 1.00 0.00 C HETATM 47 C27 UNL 1 -12.066 -2.521 0.337 1.00 0.00 C HETATM 48 O20 UNL 1 -11.227 -3.325 0.761 1.00 0.00 O HETATM 49 O21 UNL 1 -12.978 -2.993 -0.591 1.00 0.00 O HETATM 50 C28 UNL 1 -13.154 -0.920 1.852 1.00 0.00 C HETATM 51 C29 UNL 1 -14.411 -0.272 1.498 1.00 0.00 C HETATM 52 C30 UNL 1 -15.638 -1.168 1.503 1.00 0.00 C HETATM 53 O22 UNL 1 -15.580 -2.231 0.627 1.00 0.00 O HETATM 54 C31 UNL 1 -16.052 -1.670 2.860 1.00 0.00 C HETATM 55 O23 UNL 1 -15.174 -2.625 3.363 1.00 0.00 O HETATM 56 C32 UNL 1 -17.451 -2.301 2.725 1.00 0.00 C HETATM 57 O24 UNL 1 -18.376 -1.394 2.223 1.00 0.00 O HETATM 58 C33 UNL 1 -14.403 0.468 0.210 1.00 0.00 C HETATM 59 N2 UNL 1 -14.165 1.874 0.464 1.00 0.00 N HETATM 60 C34 UNL 1 -14.890 2.927 -0.112 1.00 0.00 C HETATM 61 C35 UNL 1 -14.599 4.324 0.191 1.00 0.00 C HETATM 62 O25 UNL 1 -15.828 2.632 -0.921 1.00 0.00 O HETATM 63 C36 UNL 1 -13.349 0.040 -0.783 1.00 0.00 C HETATM 64 O26 UNL 1 -13.205 1.152 -1.661 1.00 0.00 O HETATM 65 O27 UNL 1 -12.134 -0.203 -0.237 1.00 0.00 O HETATM 66 C37 UNL 1 -8.538 -1.611 1.002 1.00 0.00 C HETATM 67 O28 UNL 1 -8.665 -2.528 2.000 1.00 0.00 O HETATM 68 C38 UNL 1 -4.668 -2.786 0.891 1.00 0.00 C HETATM 69 N3 UNL 1 -4.080 -3.684 1.835 1.00 0.00 N HETATM 70 C39 UNL 1 -4.111 -3.414 3.230 1.00 0.00 C HETATM 71 C40 UNL 1 -3.520 -4.325 4.228 1.00 0.00 C HETATM 72 O29 UNL 1 -4.668 -2.343 3.630 1.00 0.00 O HETATM 73 C41 UNL 1 -0.664 -1.031 0.973 1.00 0.00 C HETATM 74 O30 UNL 1 -1.127 -0.064 1.876 1.00 0.00 O HETATM 75 O31 UNL 1 4.580 -0.672 2.087 1.00 0.00 O HETATM 76 C42 UNL 1 5.426 0.356 1.874 1.00 0.00 C HETATM 77 C43 UNL 1 5.253 1.469 2.941 1.00 0.00 C HETATM 78 O32 UNL 1 3.980 1.970 2.924 1.00 0.00 O HETATM 79 C44 UNL 1 5.578 0.966 0.538 1.00 0.00 C HETATM 80 O33 UNL 1 6.921 0.984 0.147 1.00 0.00 O HETATM 81 C45 UNL 1 7.464 2.264 0.043 1.00 0.00 C HETATM 82 O34 UNL 1 8.432 2.522 0.946 1.00 0.00 O HETATM 83 C46 UNL 1 9.742 2.503 0.629 1.00 0.00 C HETATM 84 C47 UNL 1 10.549 1.801 1.754 1.00 0.00 C HETATM 85 O35 UNL 1 11.866 1.810 1.392 1.00 0.00 O HETATM 86 C48 UNL 1 12.793 1.395 2.294 1.00 0.00 C HETATM 87 C49 UNL 1 12.831 2.371 3.480 1.00 0.00 C HETATM 88 O36 UNL 1 12.091 3.351 3.444 1.00 0.00 O HETATM 89 O37 UNL 1 13.672 2.146 4.549 1.00 0.00 O HETATM 90 C50 UNL 1 12.544 0.035 2.831 1.00 0.00 C HETATM 91 C51 UNL 1 13.249 -1.049 2.096 1.00 0.00 C HETATM 92 O38 UNL 1 14.349 -1.472 2.870 1.00 0.00 O HETATM 93 C52 UNL 1 13.718 -0.679 0.702 1.00 0.00 C HETATM 94 N4 UNL 1 14.646 -1.730 0.316 1.00 0.00 N HETATM 95 C53 UNL 1 14.287 -2.789 -0.557 1.00 0.00 C HETATM 96 C54 UNL 1 15.281 -3.822 -0.903 1.00 0.00 C HETATM 97 O39 UNL 1 13.123 -2.829 -1.022 1.00 0.00 O HETATM 98 C55 UNL 1 14.228 0.707 0.600 1.00 0.00 C HETATM 99 C56 UNL 1 15.691 0.826 0.176 1.00 0.00 C HETATM 100 O40 UNL 1 16.571 0.336 1.115 1.00 0.00 O HETATM 101 C57 UNL 1 15.969 0.405 -1.226 1.00 0.00 C HETATM 102 O41 UNL 1 17.282 0.852 -1.518 1.00 0.00 O HETATM 103 C58 UNL 1 15.097 1.223 -2.195 1.00 0.00 C HETATM 104 O42 UNL 1 15.255 2.582 -1.944 1.00 0.00 O HETATM 105 O43 UNL 1 14.055 1.457 1.748 1.00 0.00 O HETATM 106 C59 UNL 1 10.201 2.079 -0.693 1.00 0.00 C HETATM 107 O44 UNL 1 10.951 0.888 -0.515 1.00 0.00 O HETATM 108 C60 UNL 1 9.120 1.734 -1.653 1.00 0.00 C HETATM 109 O45 UNL 1 9.489 1.867 -2.983 1.00 0.00 O HETATM 110 C61 UNL 1 7.910 2.600 -1.371 1.00 0.00 C HETATM 111 O46 UNL 1 8.183 3.956 -1.444 1.00 0.00 O HETATM 112 C62 UNL 1 4.689 0.441 -0.519 1.00 0.00 C HETATM 113 O47 UNL 1 5.135 0.559 -1.819 1.00 0.00 O HETATM 114 H1 UNL 1 3.287 -3.094 -3.527 1.00 0.00 H HETATM 115 H2 UNL 1 2.483 -4.169 -2.307 1.00 0.00 H HETATM 116 H3 UNL 1 4.126 -4.605 -2.967 1.00 0.00 H HETATM 117 H4 UNL 1 2.915 -1.319 -1.721 1.00 0.00 H HETATM 118 H5 UNL 1 5.289 -1.553 0.130 1.00 0.00 H HETATM 119 H6 UNL 1 3.019 -1.729 1.428 1.00 0.00 H HETATM 120 H7 UNL 1 1.308 -0.101 2.481 1.00 0.00 H HETATM 121 H8 UNL 1 0.993 1.195 1.301 1.00 0.00 H HETATM 122 H9 UNL 1 1.294 -1.676 0.458 1.00 0.00 H HETATM 123 H10 UNL 1 -0.598 1.103 0.001 1.00 0.00 H HETATM 124 H11 UNL 1 0.289 2.877 -0.515 1.00 0.00 H HETATM 125 H12 UNL 1 -1.957 2.788 -0.449 1.00 0.00 H HETATM 126 H13 UNL 1 -2.724 4.258 -2.701 1.00 0.00 H HETATM 127 H14 UNL 1 -0.920 5.052 0.111 1.00 0.00 H HETATM 128 H15 UNL 1 -1.552 5.623 -1.540 1.00 0.00 H HETATM 129 H16 UNL 1 -3.557 4.935 -0.971 1.00 0.00 H HETATM 130 H17 UNL 1 1.413 2.898 -2.952 1.00 0.00 H HETATM 131 H18 UNL 1 -0.353 3.214 -4.146 1.00 0.00 H HETATM 132 H19 UNL 1 2.403 4.463 -1.361 1.00 0.00 H HETATM 133 H20 UNL 1 0.790 6.465 -2.428 1.00 0.00 H HETATM 134 H21 UNL 1 2.351 6.066 -3.770 1.00 0.00 H HETATM 135 H22 UNL 1 -2.372 0.060 -1.660 1.00 0.00 H HETATM 136 H23 UNL 1 0.004 -1.243 -2.282 1.00 0.00 H HETATM 137 H24 UNL 1 -1.539 -2.356 -0.542 1.00 0.00 H HETATM 138 H25 UNL 1 -3.066 -2.988 -0.518 1.00 0.00 H HETATM 139 H26 UNL 1 -5.726 -2.390 -2.625 1.00 0.00 H HETATM 140 H27 UNL 1 -4.130 -3.740 -3.741 1.00 0.00 H HETATM 141 H28 UNL 1 -2.799 -3.275 -2.531 1.00 0.00 H HETATM 142 H29 UNL 1 -3.368 -2.020 -4.666 1.00 0.00 H HETATM 143 H30 UNL 1 -4.243 -4.499 -1.010 1.00 0.00 H HETATM 144 H31 UNL 1 -6.873 -4.274 -2.162 1.00 0.00 H HETATM 145 H32 UNL 1 -5.947 -4.456 0.620 1.00 0.00 H HETATM 146 H33 UNL 1 -8.928 -3.066 -0.383 1.00 0.00 H HETATM 147 H34 UNL 1 -7.206 0.212 -0.400 1.00 0.00 H HETATM 148 H35 UNL 1 -7.400 0.463 -2.840 1.00 0.00 H HETATM 149 H36 UNL 1 -8.175 1.844 -1.872 1.00 0.00 H HETATM 150 H37 UNL 1 -9.592 1.185 -3.530 1.00 0.00 H HETATM 151 H38 UNL 1 -10.136 0.759 -0.697 1.00 0.00 H HETATM 152 H39 UNL 1 -9.483 1.899 1.231 1.00 0.00 H HETATM 153 H40 UNL 1 -10.191 -1.526 -0.376 1.00 0.00 H HETATM 154 H41 UNL 1 -12.722 -3.202 -1.559 1.00 0.00 H HETATM 155 H42 UNL 1 -12.650 -0.437 2.749 1.00 0.00 H HETATM 156 H43 UNL 1 -13.371 -1.981 2.203 1.00 0.00 H HETATM 157 H44 UNL 1 -14.649 0.489 2.329 1.00 0.00 H HETATM 158 H45 UNL 1 -16.495 -0.530 1.114 1.00 0.00 H HETATM 159 H46 UNL 1 -15.245 -3.064 0.989 1.00 0.00 H HETATM 160 H47 UNL 1 -16.103 -0.875 3.617 1.00 0.00 H HETATM 161 H48 UNL 1 -15.523 -3.515 3.119 1.00 0.00 H HETATM 162 H49 UNL 1 -17.351 -3.113 1.946 1.00 0.00 H HETATM 163 H50 UNL 1 -17.803 -2.677 3.694 1.00 0.00 H HETATM 164 H51 UNL 1 -18.942 -0.953 2.875 1.00 0.00 H HETATM 165 H52 UNL 1 -15.416 0.456 -0.307 1.00 0.00 H HETATM 166 H53 UNL 1 -13.386 2.114 1.129 1.00 0.00 H HETATM 167 H54 UNL 1 -13.513 4.449 0.450 1.00 0.00 H HETATM 168 H55 UNL 1 -15.194 4.742 1.039 1.00 0.00 H HETATM 169 H56 UNL 1 -14.749 5.027 -0.672 1.00 0.00 H HETATM 170 H57 UNL 1 -13.763 -0.752 -1.406 1.00 0.00 H HETATM 171 H58 UNL 1 -12.623 0.855 -2.421 1.00 0.00 H HETATM 172 H59 UNL 1 -7.767 -0.866 1.283 1.00 0.00 H HETATM 173 H60 UNL 1 -8.154 -3.377 1.876 1.00 0.00 H HETATM 174 H61 UNL 1 -5.067 -1.896 1.470 1.00 0.00 H HETATM 175 H62 UNL 1 -3.612 -4.573 1.536 1.00 0.00 H HETATM 176 H63 UNL 1 -2.790 -3.835 4.905 1.00 0.00 H HETATM 177 H64 UNL 1 -2.924 -5.088 3.649 1.00 0.00 H HETATM 178 H65 UNL 1 -4.287 -4.894 4.799 1.00 0.00 H HETATM 179 H66 UNL 1 -0.544 -1.991 1.594 1.00 0.00 H HETATM 180 H67 UNL 1 -0.779 -0.278 2.790 1.00 0.00 H HETATM 181 H68 UNL 1 6.456 -0.051 2.161 1.00 0.00 H HETATM 182 H69 UNL 1 5.946 2.296 2.678 1.00 0.00 H HETATM 183 H70 UNL 1 5.585 1.082 3.923 1.00 0.00 H HETATM 184 H71 UNL 1 3.649 2.030 3.856 1.00 0.00 H HETATM 185 H72 UNL 1 5.308 2.065 0.657 1.00 0.00 H HETATM 186 H73 UNL 1 6.618 2.976 0.280 1.00 0.00 H HETATM 187 H74 UNL 1 10.094 3.588 0.752 1.00 0.00 H HETATM 188 H75 UNL 1 10.192 0.721 1.742 1.00 0.00 H HETATM 189 H76 UNL 1 10.291 2.220 2.715 1.00 0.00 H HETATM 190 H77 UNL 1 13.282 2.296 5.483 1.00 0.00 H HETATM 191 H78 UNL 1 12.875 0.022 3.925 1.00 0.00 H HETATM 192 H79 UNL 1 11.450 -0.133 2.911 1.00 0.00 H HETATM 193 H80 UNL 1 12.568 -1.919 1.997 1.00 0.00 H HETATM 194 H81 UNL 1 13.996 -1.508 3.810 1.00 0.00 H HETATM 195 H82 UNL 1 12.815 -0.877 0.045 1.00 0.00 H HETATM 196 H83 UNL 1 15.609 -1.711 0.695 1.00 0.00 H HETATM 197 H84 UNL 1 14.805 -4.697 -1.410 1.00 0.00 H HETATM 198 H85 UNL 1 16.056 -3.459 -1.629 1.00 0.00 H HETATM 199 H86 UNL 1 15.785 -4.134 0.023 1.00 0.00 H HETATM 200 H87 UNL 1 13.658 1.244 -0.214 1.00 0.00 H HETATM 201 H88 UNL 1 15.877 1.958 0.180 1.00 0.00 H HETATM 202 H89 UNL 1 16.777 0.971 1.840 1.00 0.00 H HETATM 203 H90 UNL 1 15.937 -0.657 -1.439 1.00 0.00 H HETATM 204 H91 UNL 1 17.965 0.299 -1.032 1.00 0.00 H HETATM 205 H92 UNL 1 15.507 1.061 -3.238 1.00 0.00 H HETATM 206 H93 UNL 1 14.052 0.943 -2.168 1.00 0.00 H HETATM 207 H94 UNL 1 16.176 2.833 -1.745 1.00 0.00 H HETATM 208 H95 UNL 1 10.846 2.835 -1.210 1.00 0.00 H HETATM 209 H96 UNL 1 11.540 0.722 -1.296 1.00 0.00 H HETATM 210 H97 UNL 1 8.748 0.678 -1.510 1.00 0.00 H HETATM 211 H98 UNL 1 8.836 1.323 -3.533 1.00 0.00 H HETATM 212 H99 UNL 1 7.149 2.305 -2.107 1.00 0.00 H HETATM 213 HA0 UNL 1 8.739 4.166 -2.237 1.00 0.00 H HETATM 214 HA1 UNL 1 3.713 0.979 -0.484 1.00 0.00 H HETATM 215 HA2 UNL 1 4.828 -0.221 -2.341 1.00 0.00 H CONECT 1 2 114 115 116 CONECT 2 3 3 4 CONECT 4 5 117 CONECT 5 6 112 118 CONECT 6 7 75 119 CONECT 7 8 CONECT 8 9 120 121 CONECT 9 10 73 122 CONECT 10 11 CONECT 11 12 24 123 CONECT 12 13 CONECT 13 14 18 124 CONECT 14 15 16 125 CONECT 15 126 CONECT 16 17 127 128 CONECT 17 129 CONECT 18 19 20 130 CONECT 19 131 CONECT 20 21 22 132 CONECT 21 133 CONECT 22 23 23 134 CONECT 24 25 26 135 CONECT 25 136 CONECT 26 27 73 137 CONECT 27 28 CONECT 28 29 68 138 CONECT 29 30 CONECT 30 31 33 139 CONECT 31 32 140 141 CONECT 32 142 CONECT 33 34 35 143 CONECT 34 144 CONECT 35 36 68 145 CONECT 36 37 CONECT 37 38 66 146 CONECT 38 39 CONECT 39 40 42 147 CONECT 40 41 148 149 CONECT 41 150 CONECT 42 43 44 151 CONECT 43 152 CONECT 44 45 66 153 CONECT 45 46 CONECT 46 47 50 65 CONECT 47 48 48 49 CONECT 49 154 CONECT 50 51 155 156 CONECT 51 52 58 157 CONECT 52 53 54 158 CONECT 53 159 CONECT 54 55 56 160 CONECT 55 161 CONECT 56 57 162 163 CONECT 57 164 CONECT 58 59 63 165 CONECT 59 60 166 CONECT 60 61 62 62 CONECT 61 167 168 169 CONECT 63 64 65 170 CONECT 64 171 CONECT 66 67 172 CONECT 67 173 CONECT 68 69 174 CONECT 69 70 175 CONECT 70 71 72 72 CONECT 71 176 177 178 CONECT 73 74 179 CONECT 74 180 CONECT 75 76 CONECT 76 77 79 181 CONECT 77 78 182 183 CONECT 78 184 CONECT 79 80 112 185 CONECT 80 81 CONECT 81 82 110 186 CONECT 82 83 CONECT 83 84 106 187 CONECT 84 85 188 189 CONECT 85 86 CONECT 86 87 90 105 CONECT 87 88 88 89 CONECT 89 190 CONECT 90 91 191 192 CONECT 91 92 93 193 CONECT 92 194 CONECT 93 94 98 195 CONECT 94 95 196 CONECT 95 96 97 97 CONECT 96 197 198 199 CONECT 98 99 105 200 CONECT 99 100 101 201 CONECT 100 202 CONECT 101 102 103 203 CONECT 102 204 CONECT 103 104 205 206 CONECT 104 207 CONECT 106 107 108 208 CONECT 107 209 CONECT 108 109 110 210 CONECT 109 211 CONECT 110 111 212 CONECT 111 213 CONECT 112 113 214 CONECT 113 215 END SMILES for HMDB0006681 (Disialyllacto-N-hexaose I)CC(=O)NC1C(O)OC(CC1C(O)C(O)CO)(OC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(O)C(COC4OC(CO)C(OC5OC(COC6(CC(O)C(NC(C)=O)C(O6)C(O)C(O)CO)C(O)=O)C(O)C(O)C5O)C(O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)C2NC(C)=O)C1O)C(O)=O INCHI for HMDB0006681 (Disialyllacto-N-hexaose I)InChI=1S/C62H102N4O47/c1-16(74)63-31-20(35(83)22(79)7-67)5-62(60(98)99,113-53(31)95)112-52-40(88)27(12-72)103-58(46(52)94)109-49-34(66-19(4)77)55(102-26(11-71)39(49)87)110-51-41(89)29(105-57(45(51)93)107-47(25(82)10-70)36(84)23(80)8-68)14-100-54-33(65-18(3)76)42(90)48(28(13-73)104-54)108-56-44(92)43(91)38(86)30(106-56)15-101-61(59(96)97)6-21(78)32(64-17(2)75)50(111-61)37(85)24(81)9-69/h8,20-58,67,69-73,78-95H,5-7,9-15H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,96,97)(H,98,99) 3D Structure for HMDB0006681 (Disialyllacto-N-hexaose I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C62H102N4O47 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1655.4719 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1654.571436518 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-{[2-({2-[(2-{[(5-{[6-({[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-6-hydroxy-4-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-{[2-({2-[(2-{[(5-{[6-({[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl)oxy]-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-6-hydroxy-4-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 137636-98-7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)NC1C(O)OC(CC1C(O)C(O)CO)(OC1C(O)C(CO)OC(OC2C(O)C(CO)OC(OC3C(O)C(COC4OC(CO)C(OC5OC(COC6(CC(O)C(NC(C)=O)C(O6)C(O)C(O)CO)C(O)=O)C(O)C(O)C5O)C(O)C4NC(C)=O)OC(OC(C(O)CO)C(O)C(O)C=O)C3O)C2NC(C)=O)C1O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H102N4O47/c1-16(74)63-31-20(35(83)22(79)7-67)5-62(60(98)99,113-53(31)95)112-52-40(88)27(12-72)103-58(46(52)94)109-49-34(66-19(4)77)55(102-26(11-71)39(49)87)110-51-41(89)29(105-57(45(51)93)107-47(25(82)10-70)36(84)23(80)8-68)14-100-54-33(65-18(3)76)42(90)48(28(13-73)104-54)108-56-44(92)43(91)38(86)30(106-56)15-101-61(59(96)97)6-21(78)32(64-17(2)75)50(111-61)37(85)24(81)9-69/h8,20-58,67,69-73,78-95H,5-7,9-15H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,96,97)(H,98,99) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UUZWLWYXBNTJDG-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Source
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemspider ID | 17216403 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| PubChem Compound | 22833679 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Kim, Hyunjin M.; Kim, In Jong; Danishefsky, Samuel J. Total Syntheses of Tumor-Related Antigens N3: Probing the Feasibility Limits of the Glycal Assembly Method. Journal of the American Chemical Society (2001), 123(1), 35-48. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
