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Showing metabocard for Ganglioside GM1 (d18:1/26:0) (HMDB0004861)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2005-11-16 15:48:42 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-11-30 19:02:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0004861 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ganglioside GM1 (d18:1/26:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ganglioside GM1 (d18:1/26:0) is a glycosphingolipid (ceramide and oligosaccharide)or oligoglycosylceramide with one or more sialic acids (i.e. n-acetylneuraminic acid) linked on the sugar chain. It is a component the cell plasma membrane which modulates cell signal transduction events. Gangliosides have been found to be highly important in immunology. Ganglioside GM1 carries a net-negative charge at pH 7.0 and is acidic. Gangliosides can amount to 6% of the weight of lipids from brain, but they are found at low levels in all animal tissues. Gangliosides are glycosphingolipids. There are four types of glycosphingolipids, the cerebrosides, sulfatides, globosides and gangliosides. Gangliosides are very similar to globosides except that they also contain N-acetyl neuraminic acid (NANA) in varying amounts. The specific names for the gangliosides provide information about their structure. The letter G refers to ganglioside, and the subscripts M, D, T and Q indicate that the molecule contains mono-, di-, tri and quatra-sialic acid. The numbered subscripts 1, 2 and 3 refer to the carbohydrate sequence that is attached to the ceramide. In particular, 1 stands for GalGalNAcGalGlc-ceramide, 2 stands for GalNAcGalGlc-ceramide and 3 stands for GalGlc-ceramide. Deficiencies in lysosomal enzymes that degrade the carbohydrate portions of various gangliosides are responsible for a number of lysosomal storage diseases such as Tay-Sachs disease, Sandhoff disease, and GM1 gangliosidosis. The carbohydrate portion of the ganglioside GM1 is the site of attachment of cholera toxin, the protein secreted by Vibrio cholerae. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0004861 (Ganglioside GM1 (d18:1/26:0))Mrv0541 02231220022D 115119 0 0 1 0 999 V2000 10.5760 -11.1757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3549 -7.7198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3549 -8.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6404 -7.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6404 -8.9572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9259 -7.7198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9259 -8.5448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3839 -9.5456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3839 -10.3706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6693 -9.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6694 -10.7830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9549 -9.5456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9549 -10.3706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6457 -11.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 -10.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 -9.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5259 -9.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0983 -10.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0983 -9.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6404 -9.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8231 -7.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4377 -7.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7221 -7.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8828 -8.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5327 -7.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2520 -7.4333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9615 -7.8542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6808 -7.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3905 -7.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1097 -7.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8192 -7.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5385 -7.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2481 -7.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9674 -7.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6769 -7.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3962 -7.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1058 -7.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8250 -7.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5346 -7.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2539 -7.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9634 -7.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9518 -8.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2617 -6.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9810 -6.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9907 -5.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6906 -6.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4098 -6.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1194 -6.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8388 -6.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5484 -6.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2675 -6.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9771 -6.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6964 -6.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4059 -6.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1253 -6.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5259 -11.1956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5259 -12.0206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8114 -10.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 -12.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0970 -11.1956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0970 -12.0206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8175 -13.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -12.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -10.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -11.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 -12.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 -13.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 -13.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8533 -13.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -12.6052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4662 -11.8903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8789 -12.6046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6412 -11.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4667 -13.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6417 -13.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 -13.8059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1031 -14.6309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3886 -13.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 -15.0434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6742 -13.8059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6742 -14.6309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3749 -15.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -15.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -13.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -13.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 -15.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5146 -13.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5148 -13.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7999 -12.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8793 -14.0336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7043 -14.0333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1170 -14.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9420 -14.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4670 -14.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1167 -13.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7039 -12.6044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1162 -11.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7035 -11.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9412 -11.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8349 -6.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5541 -6.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6827 -7.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2643 -6.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9829 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6931 -6.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4119 -6.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1220 -6.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8407 -6.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5509 -6.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2695 -6.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9798 -6.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6985 -6.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4087 -6.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1273 -6.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8376 -6.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 7 6 1 0 0 0 0 9 8 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 13 12 1 0 0 0 0 11 14 1 1 0 0 0 13 15 1 1 0 0 0 12 16 1 1 0 0 0 17 16 1 0 0 0 0 9 18 1 6 0 0 0 8 19 1 1 0 0 0 7 19 1 6 0 0 0 5 20 1 1 0 0 0 2 21 1 1 0 0 0 6 22 1 1 0 0 0 23 22 1 0 0 0 0 24 3 1 6 0 0 0 25 21 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 2 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 27 42 1 1 0 0 0 26 43 1 6 0 0 0 45 44 2 0 0 0 0 43 44 1 0 0 0 0 46 44 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 57 56 1 0 0 0 0 58 56 1 0 0 0 0 59 57 1 0 0 0 0 60 58 1 0 0 0 0 61 59 1 0 0 0 0 61 60 1 0 0 0 0 59 62 1 1 0 0 0 61 63 1 1 0 0 0 60 64 1 1 0 0 0 65 64 1 0 0 0 0 57 66 1 6 0 0 0 56 15 1 1 0 0 0 68 67 2 0 0 0 0 66 67 1 0 0 0 0 69 67 1 0 0 0 0 72 71 1 0 0 0 0 73 71 1 0 0 0 0 74 72 1 0 0 0 0 70 73 1 0 0 0 0 75 74 1 0 0 0 0 75 70 1 0 0 0 0 14 70 1 6 0 0 0 77 76 1 0 0 0 0 78 76 1 0 0 0 0 79 77 1 0 0 0 0 80 78 1 0 0 0 0 81 79 1 0 0 0 0 81 80 1 0 0 0 0 79 82 1 1 0 0 0 81 83 1 1 0 0 0 80 84 1 1 0 0 0 85 84 1 0 0 0 0 77 86 1 6 0 0 0 76 62 1 1 0 0 0 70 87 1 1 0 0 0 88 87 2 0 0 0 0 89 87 1 0 0 0 0 90 74 1 0 0 0 0 91 90 1 0 0 0 0 92 91 1 0 0 0 0 93 92 1 0 0 0 0 90 94 1 6 0 0 0 91 95 1 1 0 0 0 72 96 1 1 0 0 0 98 97 2 0 0 0 0 99 97 1 0 0 0 0 96 97 1 0 0 0 0 71 1 1 6 0 0 0 100 55 1 0 0 0 0 101100 1 0 0 0 0 102 41 1 0 0 0 0 103101 1 0 0 0 0 104103 1 0 0 0 0 105104 1 0 0 0 0 106105 1 0 0 0 0 107106 1 0 0 0 0 108107 1 0 0 0 0 109108 1 0 0 0 0 110109 1 0 0 0 0 111110 1 0 0 0 0 112111 1 0 0 0 0 113112 1 0 0 0 0 114113 1 0 0 0 0 115114 1 0 0 0 0 M END 3D MOL for HMDB0004861 (Ganglioside GM1 (d18:1/26:0))HMDB0004861 RDKit 3D Ganglioside GM1 (d18:1/26:0) 262266 0 0 0 0 0 0 0 0999 V2000 3.9373 0.8247 5.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 2.0315 4.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 1.8427 3.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 2.9657 2.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 2.8227 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 3.9947 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9643 3.9255 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 4.8097 -2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 6.2667 -2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 6.7689 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 8.2556 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 8.9949 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 9.0719 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 7.8964 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 7.6805 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 6.3943 -0.8941 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8288 5.4104 -1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 5.9961 0.2045 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1340 5.9826 1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 5.2247 1.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 3.9283 1.7266 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0926 3.2699 3.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4558 1.9183 2.6919 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7394 1.1721 3.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 1.7686 4.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 1.3263 1.8181 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7691 1.2647 0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 0.0924 -0.1632 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4728 0.5231 -1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -0.5679 -1.5469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0302 -0.2186 -2.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 -1.2498 -3.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 -1.7547 -1.7562 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0938 -2.7073 -2.5503 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -3.8727 -1.8401 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5997 -3.8952 -1.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 -5.0839 -1.3163 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6355 -4.8655 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 -6.0489 -0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -6.2558 -2.2289 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0392 -6.7756 -2.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -5.7585 -3.3135 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6408 -4.8545 -4.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 -5.1644 -5.4291 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9750 -5.4666 -5.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -4.7237 -6.5972 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1507 -4.5301 -6.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 -5.7471 -6.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -3.3540 -6.9328 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1781 -2.4891 -5.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -3.5886 -7.4066 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1557 -2.3609 -7.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -4.1475 -6.2386 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2472 -4.6150 -6.7328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 -5.1044 -2.5539 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8771 -6.0993 -1.7453 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 -6.6556 -1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 -7.6758 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -6.3384 -2.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0319 -1.2698 -2.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0017 -0.3657 -3.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8854 -0.3977 -4.2284 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9359 -1.6617 -5.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7264 -1.7714 -5.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -2.7420 -4.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 0.6609 -5.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 2.0009 -4.6773 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3792 2.0874 -3.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3193 2.0098 -4.6493 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7487 2.0670 -6.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2884 3.2326 -6.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7109 3.2059 -8.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 4.2993 -5.9878 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 0.8537 -3.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 0.5970 -4.3912 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3337 -0.0480 -5.5947 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1440 -0.0233 -3.3101 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0032 0.7330 -2.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6057 0.0993 -3.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8896 -0.6182 -4.8773 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 -0.2418 -3.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5699 -0.5188 -0.9333 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1490 -1.4770 -0.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 2.2602 1.9297 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0915 2.4271 3.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 3.5856 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 4.6351 1.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2849 4.6467 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3653 4.1145 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9568 4.8228 1.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7003 2.6706 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2081 2.0613 1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1637 0.5603 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4696 -0.1538 2.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1101 -1.6402 2.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2545 -2.3444 4.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7411 -3.7888 4.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2907 -3.6915 3.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5153 -4.9655 3.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 -4.5436 3.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1724 -5.6924 3.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1588 -5.3439 2.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 -4.3230 3.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 -4.1195 2.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 -3.1698 3.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5595 -3.1283 2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5971 -2.2536 3.1829 C 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 6.2404 -9.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5259 -9.5456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0983 -10.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0983 -9.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6404 -9.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8231 -7.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4377 -7.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7221 -7.6253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8828 -8.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5327 -7.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2520 -7.4333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9615 -7.8542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6808 -7.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3905 -7.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1097 -7.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8192 -7.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5385 -7.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2481 -7.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9674 -7.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6769 -7.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3962 -7.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1058 -7.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8250 -7.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5346 -7.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2539 -7.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9634 -7.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9518 -8.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2617 -6.6085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9810 -6.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9907 -5.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6906 -6.6252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4098 -6.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1194 -6.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8388 -6.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5484 -6.6588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2675 -6.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9771 -6.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6964 -6.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4059 -6.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1253 -6.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5259 -11.1956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5259 -12.0206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8114 -10.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8115 -12.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0970 -11.1956 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0970 -12.0206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8175 -13.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -12.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3826 -10.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -11.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 -12.4330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 -13.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7743 -13.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8533 -13.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -12.6052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4662 -11.8903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8789 -12.6046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6412 -11.8905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4667 -13.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6417 -13.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 -13.8059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1031 -14.6309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3886 -13.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 -15.0434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6742 -13.8059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6742 -14.6309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3749 -15.8846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -15.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 -13.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2452 -13.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 -15.0434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5146 -13.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5148 -13.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7999 -12.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8793 -14.0336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7043 -14.0333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.1170 -14.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9420 -14.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4670 -14.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1167 -13.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7039 -12.6044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1162 -11.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7035 -11.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9412 -11.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8349 -6.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5541 -6.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6827 -7.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2643 -6.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9829 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6931 -6.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4119 -6.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1220 -6.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8407 -6.3486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5509 -6.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2695 -6.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9798 -6.7829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6985 -6.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4087 -6.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1273 -6.3922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8376 -6.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 7 6 1 0 0 0 0 9 8 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 13 12 1 0 0 0 0 11 14 1 1 0 0 0 13 15 1 1 0 0 0 12 16 1 1 0 0 0 17 16 1 0 0 0 0 9 18 1 6 0 0 0 8 19 1 1 0 0 0 7 19 1 6 0 0 0 5 20 1 1 0 0 0 2 21 1 1 0 0 0 6 22 1 1 0 0 0 23 22 1 0 0 0 0 24 3 1 6 0 0 0 25 21 1 0 0 0 0 26 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 1 0 0 0 0 29 28 2 0 0 0 0 30 29 1 0 0 0 0 31 30 1 0 0 0 0 32 31 1 0 0 0 0 33 32 1 0 0 0 0 34 33 1 0 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 37 36 1 0 0 0 0 38 37 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 27 42 1 1 0 0 0 26 43 1 6 0 0 0 45 44 2 0 0 0 0 43 44 1 0 0 0 0 46 44 1 0 0 0 0 47 46 1 0 0 0 0 48 47 1 0 0 0 0 49 48 1 0 0 0 0 50 49 1 0 0 0 0 51 50 1 0 0 0 0 52 51 1 0 0 0 0 53 52 1 0 0 0 0 54 53 1 0 0 0 0 55 54 1 0 0 0 0 57 56 1 0 0 0 0 58 56 1 0 0 0 0 59 57 1 0 0 0 0 60 58 1 0 0 0 0 61 59 1 0 0 0 0 61 60 1 0 0 0 0 59 62 1 1 0 0 0 61 63 1 1 0 0 0 60 64 1 1 0 0 0 65 64 1 0 0 0 0 57 66 1 6 0 0 0 56 15 1 1 0 0 0 68 67 2 0 0 0 0 66 67 1 0 0 0 0 69 67 1 0 0 0 0 72 71 1 0 0 0 0 73 71 1 0 0 0 0 74 72 1 0 0 0 0 70 73 1 0 0 0 0 75 74 1 0 0 0 0 75 70 1 0 0 0 0 14 70 1 6 0 0 0 77 76 1 0 0 0 0 78 76 1 0 0 0 0 79 77 1 0 0 0 0 80 78 1 0 0 0 0 81 79 1 0 0 0 0 81 80 1 0 0 0 0 79 82 1 1 0 0 0 81 83 1 1 0 0 0 80 84 1 1 0 0 0 85 84 1 0 0 0 0 77 86 1 6 0 0 0 76 62 1 1 0 0 0 70 87 1 1 0 0 0 88 87 2 0 0 0 0 89 87 1 0 0 0 0 90 74 1 0 0 0 0 91 90 1 0 0 0 0 92 91 1 0 0 0 0 93 92 1 0 0 0 0 90 94 1 6 0 0 0 91 95 1 1 0 0 0 72 96 1 1 0 0 0 98 97 2 0 0 0 0 99 97 1 0 0 0 0 96 97 1 0 0 0 0 71 1 1 6 0 0 0 100 55 1 0 0 0 0 101100 1 0 0 0 0 102 41 1 0 0 0 0 103101 1 0 0 0 0 104103 1 0 0 0 0 105104 1 0 0 0 0 106105 1 0 0 0 0 107106 1 0 0 0 0 108107 1 0 0 0 0 109108 1 0 0 0 0 110109 1 0 0 0 0 111110 1 0 0 0 0 112111 1 0 0 0 0 113112 1 0 0 0 0 114113 1 0 0 0 0 115114 1 0 0 0 0 M END > <DATABASE_ID> HMDB0004861 > <DATABASE_NAME> hmdb > <SMILES> CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@@H](O)[C@@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC > <INCHI_IDENTIFIER> InChI=1S/C81H147N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-69(102)67(100)71(58(47-88)109-77)111-79-70(103)75(115-81(80(104)105)43-54(93)61(82-50(3)90)74(114-81)63(96)55(94)44-85)72(59(48-89)110-79)112-76-62(83-51(4)91)73(65(98)57(46-87)107-76)113-78-68(101)66(99)64(97)56(45-86)108-78/h39,41,52-59,61-79,85-89,92-94,96-103H,5-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/b41-39+/t52-,53+,54-,55-,56+,57+,58+,59+,61+,62+,63-,64-,65-,66-,67+,68+,69?,70+,71+,72-,73+,74?,75+,76-,77+,78-,79-,81-/m0/s1 > <INCHI_KEY> OYSKYJRTPJECNK-LESCRFLNSA-N > <FORMULA> C81H147N3O31 > <MOLECULAR_WEIGHT> 1659.0354 > <EXACT_MASS> 1658.001855001 > <JCHEM_ACCEPTOR_COUNT> 31 > <JCHEM_AVERAGE_POLARIZABILITY> 186.86640941295417 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 20 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,4S,5R)-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > <ALOGPS_LOGP> 3.39 > <JCHEM_LOGP> 5.537430070666666 > <ALOGPS_LOGS> -4.54 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.577076642728505 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.8020197059253444 > <JCHEM_PKA_STRONGEST_BASIC> -3.6786211370289132 > <JCHEM_POLAR_SURFACE_AREA> 540.5800000000002 > <JCHEM_REFRACTIVITY> 412.8114999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 60 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.82e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,4S,5R)-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0004861 (Ganglioside GM1 (d18:1/26:0))HMDB0004861 RDKit 3D Ganglioside GM1 (d18:1/26:0) 262266 0 0 0 0 0 0 0 0999 V2000 3.9373 0.8247 5.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 2.0315 4.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 1.8427 3.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5535 2.9657 2.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 2.8227 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 3.9947 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9643 3.9255 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4642 4.8097 -2.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 6.2667 -2.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 6.7689 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 8.2556 -1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 8.9949 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 9.0719 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9737 7.8964 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 7.6805 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8507 6.3943 -0.8941 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8288 5.4104 -1.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 5.9961 0.2045 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1340 5.9826 1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 5.2247 1.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 3.9283 1.7266 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0926 3.2699 3.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4558 1.9183 2.6919 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7394 1.1721 3.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 1.7686 4.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 1.3263 1.8181 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7691 1.2647 0.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 0.0924 -0.1632 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4728 0.5231 -1.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -0.5679 -1.5469 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0302 -0.2186 -2.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7964 -1.2498 -3.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 -1.7547 -1.7562 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0938 -2.7073 -2.5503 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -3.8727 -1.8401 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5997 -3.8952 -1.7532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 -5.0839 -1.3163 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6355 -4.8655 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1997 -6.0489 -0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -6.2558 -2.2289 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0392 -6.7756 -2.7936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -5.7585 -3.3135 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6408 -4.8545 -4.0673 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7023 -5.1644 -5.4291 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9750 -5.4666 -5.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -4.7237 -6.5972 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1507 -4.5301 -6.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 -5.7471 -6.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1716 -3.3540 -6.9328 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1781 -2.4891 -5.8718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -3.5886 -7.4066 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1557 -2.3609 -7.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9938 -4.1475 -6.2386 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2472 -4.6150 -6.7328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 -5.1044 -2.5539 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8771 -6.0993 -1.7453 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 -6.6556 -1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6707 -7.6758 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -6.3384 -2.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0319 -1.2698 -2.2001 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0017 -0.3657 -3.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8854 -0.3977 -4.2284 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9359 -1.6617 -5.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7264 -1.7714 -5.9852 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1472 -2.7420 -4.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4302 0.6609 -5.2081 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C+0 HETATM 13 C UNK 0 12.982 -19.358 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 14.272 -21.457 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 11.649 -20.128 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 11.649 -17.048 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 10.315 -17.818 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 16.983 -20.128 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 16.983 -17.048 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 19.862 -17.889 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 22.070 -13.844 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 17.617 -13.603 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 16.281 -14.234 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 22.181 -16.442 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 23.394 -14.630 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 24.737 -13.876 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 26.062 -14.661 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 27.404 -13.907 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 28.729 -14.693 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 30.071 -13.938 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 31.396 -14.724 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 32.739 -13.970 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 34.063 -14.755 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 35.406 -14.001 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 36.730 -14.787 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 38.073 -14.032 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 39.397 -14.818 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 40.740 -14.064 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 42.065 -14.849 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 43.407 -14.095 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 44.732 -14.880 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 26.043 -16.201 0.000 0.00 0.00 O+0 HETATM 43 N UNK 0 24.755 -12.336 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 26.098 -11.581 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 26.116 -10.042 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 27.422 -12.367 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 28.765 -11.613 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 30.090 -12.398 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 31.432 -11.644 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 32.757 -12.430 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 34.099 -11.675 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 35.424 -12.461 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 36.767 -11.707 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 38.091 -12.492 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 39.434 -11.738 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 10.315 -20.898 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 10.315 -22.438 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 8.981 -20.128 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 8.981 -23.208 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 7.648 -20.898 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 7.648 -22.438 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 8.993 -25.001 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 6.314 -23.208 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 6.314 -20.128 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 4.980 -20.898 0.000 0.00 0.00 O+0 HETATM 66 N UNK 0 11.649 -23.208 0.000 0.00 0.00 N+0 HETATM 67 C UNK 0 11.649 -24.748 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 10.779 -25.388 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 12.793 -25.311 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 17.227 -23.530 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 19.537 -22.195 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 20.307 -23.529 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 17.997 -22.196 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 19.538 -24.863 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 17.998 -24.863 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 7.659 -25.771 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 7.659 -27.311 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 6.325 -25.001 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 6.326 -28.081 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 4.992 -25.771 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 4.992 -27.311 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 6.300 -29.651 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 3.658 -28.081 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 3.658 -25.001 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 2.324 -25.771 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 8.993 -28.081 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 15.894 -24.300 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 15.894 -25.840 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 14.560 -23.530 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 20.308 -26.196 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 21.848 -26.196 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 22.618 -27.529 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 24.158 -27.528 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 19.538 -27.530 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 22.618 -24.862 0.000 0.00 0.00 O+0 HETATM 96 N UNK 0 21.847 -23.528 0.000 0.00 0.00 N+0 HETATM 97 C UNK 0 22.617 -22.194 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 21.847 -20.861 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 24.157 -22.194 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 40.758 -12.524 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 42.101 -11.770 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 46.074 -14.126 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 43.427 -12.553 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 44.768 -11.797 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 46.094 -12.580 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 47.435 -11.824 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 48.761 -12.607 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 50.103 -11.851 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 51.428 -12.634 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 52.770 -11.878 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 54.096 -12.662 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 55.437 -11.905 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 56.763 -12.689 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 58.104 -11.932 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 59.430 -12.716 0.000 0.00 0.00 C+0 CONECT 1 71 CONECT 2 3 4 21 CONECT 3 2 5 24 CONECT 4 2 6 CONECT 5 3 7 20 CONECT 6 4 7 22 CONECT 7 5 6 19 CONECT 8 9 10 19 CONECT 9 8 11 18 CONECT 10 8 12 CONECT 11 9 13 14 CONECT 12 10 13 16 CONECT 13 11 12 15 CONECT 14 11 70 CONECT 15 13 56 CONECT 16 12 17 CONECT 17 16 CONECT 18 9 CONECT 19 8 7 CONECT 20 5 CONECT 21 2 25 CONECT 22 6 23 CONECT 23 22 CONECT 24 3 CONECT 25 21 26 CONECT 26 25 27 43 CONECT 27 26 28 42 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 102 CONECT 42 27 CONECT 43 26 44 CONECT 44 45 43 46 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 100 CONECT 56 57 58 15 CONECT 57 56 59 66 CONECT 58 56 60 CONECT 59 57 61 62 CONECT 60 58 61 64 CONECT 61 59 60 63 CONECT 62 59 76 CONECT 63 61 CONECT 64 60 65 CONECT 65 64 CONECT 66 57 67 CONECT 67 68 66 69 CONECT 68 67 CONECT 69 67 CONECT 70 73 75 14 87 CONECT 71 72 73 1 CONECT 72 71 74 96 CONECT 73 71 70 CONECT 74 72 75 90 CONECT 75 74 70 CONECT 76 77 78 62 CONECT 77 76 79 86 CONECT 78 76 80 CONECT 79 77 81 82 CONECT 80 78 81 84 CONECT 81 79 80 83 CONECT 82 79 CONECT 83 81 CONECT 84 80 85 CONECT 85 84 CONECT 86 77 CONECT 87 70 88 89 CONECT 88 87 CONECT 89 87 CONECT 90 74 91 94 CONECT 91 90 92 95 CONECT 92 91 93 CONECT 93 92 CONECT 94 90 CONECT 95 91 CONECT 96 72 97 CONECT 97 98 99 96 CONECT 98 97 CONECT 99 97 CONECT 100 55 101 CONECT 101 100 103 CONECT 102 41 CONECT 103 101 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 115 CONECT 115 114 MASTER 0 0 0 0 0 0 0 0 115 0 238 0 END 3D PDB for HMDB0004861 (Ganglioside GM1 (d18:1/26:0))COMPND HMDB0004861 HETATM 1 C1 UNL 1 3.937 0.825 5.330 1.00 0.00 C HETATM 2 C2 UNL 1 3.494 2.032 4.490 1.00 0.00 C HETATM 3 C3 UNL 1 3.945 1.843 3.059 1.00 0.00 C HETATM 4 C4 UNL 1 3.554 2.966 2.157 1.00 0.00 C HETATM 5 C5 UNL 1 4.020 2.823 0.753 1.00 0.00 C HETATM 6 C6 UNL 1 3.418 3.995 -0.090 1.00 0.00 C HETATM 7 C7 UNL 1 3.964 3.925 -1.451 1.00 0.00 C HETATM 8 C8 UNL 1 3.464 4.810 -2.500 1.00 0.00 C HETATM 9 C9 UNL 1 3.384 6.267 -2.366 1.00 0.00 C HETATM 10 C10 UNL 1 2.249 6.769 -1.456 1.00 0.00 C HETATM 11 C11 UNL 1 2.288 8.256 -1.378 1.00 0.00 C HETATM 12 C12 UNL 1 1.254 8.995 -0.645 1.00 0.00 C HETATM 13 C13 UNL 1 -0.137 9.072 -1.105 1.00 0.00 C HETATM 14 C14 UNL 1 -0.974 7.896 -1.257 1.00 0.00 C HETATM 15 C15 UNL 1 -2.134 7.680 -0.596 1.00 0.00 C HETATM 16 C16 UNL 1 -2.851 6.394 -0.894 1.00 0.00 C HETATM 17 O1 UNL 1 -1.829 5.410 -1.074 1.00 0.00 O HETATM 18 C17 UNL 1 -3.756 5.996 0.205 1.00 0.00 C HETATM 19 C18 UNL 1 -3.134 5.983 1.592 1.00 0.00 C HETATM 20 O2 UNL 1 -2.119 5.225 1.900 1.00 0.00 O HETATM 21 C19 UNL 1 -1.923 3.928 1.727 1.00 0.00 C HETATM 22 O3 UNL 1 -2.093 3.270 3.011 1.00 0.00 O HETATM 23 C20 UNL 1 -2.456 1.918 2.692 1.00 0.00 C HETATM 24 C21 UNL 1 -2.739 1.172 3.959 1.00 0.00 C HETATM 25 O4 UNL 1 -3.796 1.769 4.682 1.00 0.00 O HETATM 26 C22 UNL 1 -1.410 1.326 1.818 1.00 0.00 C HETATM 27 O5 UNL 1 -1.769 1.265 0.507 1.00 0.00 O HETATM 28 C23 UNL 1 -1.438 0.092 -0.163 1.00 0.00 C HETATM 29 O6 UNL 1 -0.473 0.523 -1.121 1.00 0.00 O HETATM 30 C24 UNL 1 0.269 -0.568 -1.547 1.00 0.00 C HETATM 31 C25 UNL 1 1.030 -0.219 -2.809 1.00 0.00 C HETATM 32 O7 UNL 1 1.796 -1.250 -3.307 1.00 0.00 O HETATM 33 C26 UNL 1 -0.673 -1.755 -1.756 1.00 0.00 C HETATM 34 O8 UNL 1 -0.094 -2.707 -2.550 1.00 0.00 O HETATM 35 C27 UNL 1 0.192 -3.873 -1.840 1.00 0.00 C HETATM 36 O9 UNL 1 1.600 -3.895 -1.753 1.00 0.00 O HETATM 37 C28 UNL 1 2.118 -5.084 -1.316 1.00 0.00 C HETATM 38 C29 UNL 1 3.636 -4.865 -1.223 1.00 0.00 C HETATM 39 O10 UNL 1 4.200 -6.049 -0.790 1.00 0.00 O HETATM 40 C30 UNL 1 1.898 -6.256 -2.229 1.00 0.00 C HETATM 41 O11 UNL 1 3.039 -6.776 -2.794 1.00 0.00 O HETATM 42 C31 UNL 1 0.933 -5.758 -3.313 1.00 0.00 C HETATM 43 O12 UNL 1 1.641 -4.854 -4.067 1.00 0.00 O HETATM 44 C32 UNL 1 1.702 -5.164 -5.429 1.00 0.00 C HETATM 45 O13 UNL 1 2.975 -5.467 -5.758 1.00 0.00 O HETATM 46 C33 UNL 1 3.702 -4.724 -6.597 1.00 0.00 C HETATM 47 C34 UNL 1 5.151 -4.530 -6.155 1.00 0.00 C HETATM 48 O14 UNL 1 5.774 -5.747 -6.054 1.00 0.00 O HETATM 49 C35 UNL 1 3.172 -3.354 -6.933 1.00 0.00 C HETATM 50 O15 UNL 1 3.178 -2.489 -5.872 1.00 0.00 O HETATM 51 C36 UNL 1 1.731 -3.589 -7.407 1.00 0.00 C HETATM 52 O16 UNL 1 1.156 -2.361 -7.758 1.00 0.00 O HETATM 53 C37 UNL 1 0.994 -4.148 -6.239 1.00 0.00 C HETATM 54 O17 UNL 1 -0.247 -4.615 -6.733 1.00 0.00 O HETATM 55 C38 UNL 1 -0.228 -5.104 -2.554 1.00 0.00 C HETATM 56 N1 UNL 1 -0.877 -6.099 -1.745 1.00 0.00 N HETATM 57 C39 UNL 1 -2.132 -6.656 -1.970 1.00 0.00 C HETATM 58 C40 UNL 1 -2.671 -7.676 -1.044 1.00 0.00 C HETATM 59 O18 UNL 1 -2.867 -6.338 -2.943 1.00 0.00 O HETATM 60 C41 UNL 1 -2.032 -1.270 -2.200 1.00 0.00 C HETATM 61 O19 UNL 1 -2.002 -0.366 -3.196 1.00 0.00 O HETATM 62 C42 UNL 1 -2.885 -0.398 -4.228 1.00 0.00 C HETATM 63 C43 UNL 1 -2.936 -1.662 -5.014 1.00 0.00 C HETATM 64 O20 UNL 1 -3.726 -1.771 -5.985 1.00 0.00 O HETATM 65 O21 UNL 1 -2.147 -2.742 -4.728 1.00 0.00 O HETATM 66 C44 UNL 1 -2.430 0.661 -5.208 1.00 0.00 C HETATM 67 C45 UNL 1 -2.791 2.001 -4.677 1.00 0.00 C HETATM 68 O22 UNL 1 -2.379 2.087 -3.355 1.00 0.00 O HETATM 69 C46 UNL 1 -4.319 2.010 -4.649 1.00 0.00 C HETATM 70 N2 UNL 1 -4.749 2.067 -6.026 1.00 0.00 N HETATM 71 C47 UNL 1 -5.288 3.233 -6.629 1.00 0.00 C HETATM 72 C48 UNL 1 -5.711 3.206 -8.049 1.00 0.00 C HETATM 73 O23 UNL 1 -5.420 4.299 -5.988 1.00 0.00 O HETATM 74 C49 UNL 1 -4.867 0.854 -3.883 1.00 0.00 C HETATM 75 C50 UNL 1 -6.292 0.597 -4.391 1.00 0.00 C HETATM 76 O24 UNL 1 -6.334 -0.048 -5.595 1.00 0.00 O HETATM 77 C51 UNL 1 -7.144 -0.023 -3.310 1.00 0.00 C HETATM 78 O25 UNL 1 -7.003 0.733 -2.134 1.00 0.00 O HETATM 79 C52 UNL 1 -8.606 0.099 -3.714 1.00 0.00 C HETATM 80 O26 UNL 1 -8.890 -0.618 -4.877 1.00 0.00 O HETATM 81 O27 UNL 1 -4.137 -0.242 -3.705 1.00 0.00 O HETATM 82 C53 UNL 1 -2.570 -0.519 -0.933 1.00 0.00 C HETATM 83 O28 UNL 1 -3.149 -1.477 -0.101 1.00 0.00 O HETATM 84 C54 UNL 1 -0.150 2.260 1.930 1.00 0.00 C HETATM 85 O29 UNL 1 0.091 2.427 3.263 1.00 0.00 O HETATM 86 C55 UNL 1 -0.511 3.586 1.304 1.00 0.00 C HETATM 87 O30 UNL 1 0.289 4.635 1.782 1.00 0.00 O HETATM 88 N3 UNL 1 -4.285 4.647 0.003 1.00 0.00 N HETATM 89 C56 UNL 1 -5.365 4.115 0.752 1.00 0.00 C HETATM 90 O31 UNL 1 -5.957 4.823 1.574 1.00 0.00 O HETATM 91 C57 UNL 1 -5.700 2.671 0.507 1.00 0.00 C HETATM 92 C58 UNL 1 -6.208 2.061 1.815 1.00 0.00 C HETATM 93 C59 UNL 1 -6.164 0.560 1.628 1.00 0.00 C HETATM 94 C60 UNL 1 -6.470 -0.154 2.950 1.00 0.00 C HETATM 95 C61 UNL 1 -6.110 -1.640 2.761 1.00 0.00 C HETATM 96 C62 UNL 1 -6.255 -2.344 4.066 1.00 0.00 C HETATM 97 C63 UNL 1 -5.741 -3.789 4.015 1.00 0.00 C HETATM 98 C64 UNL 1 -4.291 -3.692 3.620 1.00 0.00 C HETATM 99 C65 UNL 1 -3.515 -4.966 3.592 1.00 0.00 C HETATM 100 C66 UNL 1 -2.105 -4.544 3.092 1.00 0.00 C HETATM 101 C67 UNL 1 -1.172 -5.692 3.005 1.00 0.00 C HETATM 102 C68 UNL 1 0.159 -5.344 2.463 1.00 0.00 C HETATM 103 C69 UNL 1 0.966 -4.323 3.229 1.00 0.00 C HETATM 104 C70 UNL 1 2.299 -4.119 2.570 1.00 0.00 C HETATM 105 C71 UNL 1 3.231 -3.170 3.244 1.00 0.00 C HETATM 106 C72 UNL 1 4.559 -3.128 2.510 1.00 0.00 C HETATM 107 C73 UNL 1 5.597 -2.254 3.183 1.00 0.00 C HETATM 108 C74 UNL 1 6.875 -2.420 2.384 1.00 0.00 C HETATM 109 C75 UNL 1 8.087 -1.782 2.880 1.00 0.00 C HETATM 110 C76 UNL 1 8.268 -0.331 2.999 1.00 0.00 C HETATM 111 C77 UNL 1 8.214 0.455 1.730 1.00 0.00 C HETATM 112 C78 UNL 1 8.567 1.887 1.917 1.00 0.00 C HETATM 113 C79 UNL 1 7.704 2.667 2.856 1.00 0.00 C HETATM 114 C80 UNL 1 8.193 4.105 3.006 1.00 0.00 C HETATM 115 C81 UNL 1 7.221 4.757 3.995 1.00 0.00 C HETATM 116 H1 UNL 1 3.547 -0.097 4.820 1.00 0.00 H HETATM 117 H2 UNL 1 5.043 0.749 5.297 1.00 0.00 H HETATM 118 H3 UNL 1 3.563 0.901 6.351 1.00 0.00 H HETATM 119 H4 UNL 1 3.985 2.912 4.962 1.00 0.00 H HETATM 120 H5 UNL 1 2.422 2.127 4.626 1.00 0.00 H HETATM 121 H6 UNL 1 3.424 0.888 2.719 1.00 0.00 H HETATM 122 H7 UNL 1 4.993 1.585 3.082 1.00 0.00 H HETATM 123 H8 UNL 1 2.481 3.126 2.193 1.00 0.00 H HETATM 124 H9 UNL 1 4.097 3.888 2.563 1.00 0.00 H HETATM 125 H10 UNL 1 3.629 1.869 0.347 1.00 0.00 H HETATM 126 H11 UNL 1 5.098 2.868 0.589 1.00 0.00 H HETATM 127 H12 UNL 1 3.794 4.896 0.454 1.00 0.00 H HETATM 128 H13 UNL 1 2.338 3.940 0.035 1.00 0.00 H HETATM 129 H14 UNL 1 5.105 3.983 -1.357 1.00 0.00 H HETATM 130 H15 UNL 1 3.791 2.838 -1.803 1.00 0.00 H HETATM 131 H16 UNL 1 2.391 4.450 -2.779 1.00 0.00 H HETATM 132 H17 UNL 1 4.013 4.522 -3.472 1.00 0.00 H HETATM 133 H18 UNL 1 4.355 6.709 -2.011 1.00 0.00 H HETATM 134 H19 UNL 1 3.243 6.704 -3.391 1.00 0.00 H HETATM 135 H20 UNL 1 1.340 6.412 -1.941 1.00 0.00 H HETATM 136 H21 UNL 1 2.390 6.382 -0.441 1.00 0.00 H HETATM 137 H22 UNL 1 2.392 8.676 -2.427 1.00 0.00 H HETATM 138 H23 UNL 1 3.282 8.533 -0.920 1.00 0.00 H HETATM 139 H24 UNL 1 1.681 10.058 -0.506 1.00 0.00 H HETATM 140 H25 UNL 1 1.251 8.648 0.448 1.00 0.00 H HETATM 141 H26 UNL 1 -0.124 9.692 -2.066 1.00 0.00 H HETATM 142 H27 UNL 1 -0.664 9.808 -0.392 1.00 0.00 H HETATM 143 H28 UNL 1 -0.681 7.117 -1.982 1.00 0.00 H HETATM 144 H29 UNL 1 -2.504 8.375 0.080 1.00 0.00 H HETATM 145 H30 UNL 1 -3.348 6.499 -1.856 1.00 0.00 H HETATM 146 H31 UNL 1 -1.918 4.973 -1.955 1.00 0.00 H HETATM 147 H32 UNL 1 -4.643 6.657 0.330 1.00 0.00 H HETATM 148 H33 UNL 1 -4.017 5.872 2.300 1.00 0.00 H HETATM 149 H34 UNL 1 -2.849 7.077 1.772 1.00 0.00 H HETATM 150 H35 UNL 1 -2.638 3.442 1.069 1.00 0.00 H HETATM 151 H36 UNL 1 -3.386 2.001 2.111 1.00 0.00 H HETATM 152 H37 UNL 1 -3.072 0.132 3.755 1.00 0.00 H HETATM 153 H38 UNL 1 -1.877 1.186 4.669 1.00 0.00 H HETATM 154 H39 UNL 1 -3.911 2.715 4.420 1.00 0.00 H HETATM 155 H40 UNL 1 -1.028 0.383 2.186 1.00 0.00 H HETATM 156 H41 UNL 1 -0.962 -0.588 0.563 1.00 0.00 H HETATM 157 H42 UNL 1 1.009 -0.802 -0.759 1.00 0.00 H HETATM 158 H43 UNL 1 1.694 0.650 -2.616 1.00 0.00 H HETATM 159 H44 UNL 1 0.272 0.166 -3.532 1.00 0.00 H HETATM 160 H45 UNL 1 2.590 -0.834 -3.764 1.00 0.00 H HETATM 161 H46 UNL 1 -0.790 -2.187 -0.740 1.00 0.00 H HETATM 162 H47 UNL 1 -0.146 -3.772 -0.794 1.00 0.00 H HETATM 163 H48 UNL 1 1.813 -5.307 -0.265 1.00 0.00 H HETATM 164 H49 UNL 1 3.789 -4.130 -0.405 1.00 0.00 H HETATM 165 H50 UNL 1 4.053 -4.438 -2.131 1.00 0.00 H HETATM 166 H51 UNL 1 3.547 -6.552 -0.243 1.00 0.00 H HETATM 167 H52 UNL 1 1.386 -7.109 -1.724 1.00 0.00 H HETATM 168 H53 UNL 1 3.635 -6.117 -3.175 1.00 0.00 H HETATM 169 H54 UNL 1 0.529 -6.588 -3.912 1.00 0.00 H HETATM 170 H55 UNL 1 1.114 -6.128 -5.526 1.00 0.00 H HETATM 171 H56 UNL 1 3.781 -5.275 -7.583 1.00 0.00 H HETATM 172 H57 UNL 1 5.248 -3.875 -5.284 1.00 0.00 H HETATM 173 H58 UNL 1 5.644 -3.963 -6.999 1.00 0.00 H HETATM 174 H59 UNL 1 5.106 -6.444 -5.839 1.00 0.00 H HETATM 175 H60 UNL 1 3.758 -2.979 -7.809 1.00 0.00 H HETATM 176 H61 UNL 1 3.902 -1.824 -5.974 1.00 0.00 H HETATM 177 H62 UNL 1 1.715 -4.304 -8.241 1.00 0.00 H HETATM 178 H63 UNL 1 1.520 -1.624 -7.194 1.00 0.00 H HETATM 179 H64 UNL 1 0.714 -3.278 -5.582 1.00 0.00 H HETATM 180 H65 UNL 1 -0.498 -4.114 -7.565 1.00 0.00 H HETATM 181 H66 UNL 1 -0.935 -4.805 -3.382 1.00 0.00 H HETATM 182 H67 UNL 1 -0.326 -6.417 -0.899 1.00 0.00 H HETATM 183 H68 UNL 1 -2.204 -7.495 -0.041 1.00 0.00 H HETATM 184 H69 UNL 1 -2.424 -8.713 -1.344 1.00 0.00 H HETATM 185 H70 UNL 1 -3.761 -7.529 -0.908 1.00 0.00 H HETATM 186 H71 UNL 1 -2.705 -2.111 -2.281 1.00 0.00 H HETATM 187 H72 UNL 1 -2.339 -3.693 -4.990 1.00 0.00 H HETATM 188 H73 UNL 1 -1.314 0.588 -5.262 1.00 0.00 H HETATM 189 H74 UNL 1 -2.782 0.461 -6.240 1.00 0.00 H HETATM 190 H75 UNL 1 -2.435 2.812 -5.314 1.00 0.00 H HETATM 191 H76 UNL 1 -2.764 2.926 -2.952 1.00 0.00 H HETATM 192 H77 UNL 1 -4.564 3.018 -4.205 1.00 0.00 H HETATM 193 H78 UNL 1 -4.660 1.215 -6.608 1.00 0.00 H HETATM 194 H79 UNL 1 -6.389 2.345 -8.256 1.00 0.00 H HETATM 195 H80 UNL 1 -4.850 3.214 -8.749 1.00 0.00 H HETATM 196 H81 UNL 1 -6.318 4.115 -8.310 1.00 0.00 H HETATM 197 H82 UNL 1 -5.062 1.277 -2.843 1.00 0.00 H HETATM 198 H83 UNL 1 -6.718 1.625 -4.562 1.00 0.00 H HETATM 199 H84 UNL 1 -7.063 0.212 -6.189 1.00 0.00 H HETATM 200 H85 UNL 1 -6.875 -1.054 -3.050 1.00 0.00 H HETATM 201 H86 UNL 1 -7.675 1.433 -2.113 1.00 0.00 H HETATM 202 H87 UNL 1 -9.259 -0.329 -2.914 1.00 0.00 H HETATM 203 H88 UNL 1 -8.881 1.167 -3.804 1.00 0.00 H HETATM 204 H89 UNL 1 -8.508 -1.524 -4.743 1.00 0.00 H HETATM 205 H90 UNL 1 -3.289 0.256 -1.232 1.00 0.00 H HETATM 206 H91 UNL 1 -2.439 -1.916 0.430 1.00 0.00 H HETATM 207 H92 UNL 1 0.684 1.821 1.383 1.00 0.00 H HETATM 208 H93 UNL 1 0.281 1.557 3.704 1.00 0.00 H HETATM 209 H94 UNL 1 -0.383 3.568 0.206 1.00 0.00 H HETATM 210 H95 UNL 1 0.518 4.508 2.736 1.00 0.00 H HETATM 211 H96 UNL 1 -3.852 4.079 -0.743 1.00 0.00 H HETATM 212 H97 UNL 1 -6.536 2.629 -0.209 1.00 0.00 H HETATM 213 H98 UNL 1 -4.846 2.139 0.081 1.00 0.00 H HETATM 214 H99 UNL 1 -7.260 2.395 1.914 1.00 0.00 H HETATM 215 HA0 UNL 1 -5.655 2.377 2.696 1.00 0.00 H HETATM 216 HA1 UNL 1 -5.204 0.255 1.208 1.00 0.00 H HETATM 217 HA2 UNL 1 -6.959 0.228 0.931 1.00 0.00 H HETATM 218 HA3 UNL 1 -7.552 -0.127 3.160 1.00 0.00 H HETATM 219 HA4 UNL 1 -5.927 0.244 3.799 1.00 0.00 H HETATM 220 HA5 UNL 1 -6.911 -2.037 2.084 1.00 0.00 H HETATM 221 HA6 UNL 1 -5.146 -1.723 2.258 1.00 0.00 H HETATM 222 HA7 UNL 1 -5.696 -1.859 4.903 1.00 0.00 H HETATM 223 HA8 UNL 1 -7.335 -2.434 4.311 1.00 0.00 H HETATM 224 HA9 UNL 1 -6.353 -4.345 3.279 1.00 0.00 H HETATM 225 HB0 UNL 1 -5.909 -4.240 5.003 1.00 0.00 H HETATM 226 HB1 UNL 1 -4.307 -3.359 2.527 1.00 0.00 H HETATM 227 HB2 UNL 1 -3.775 -2.966 4.257 1.00 0.00 H HETATM 228 HB3 UNL 1 -3.898 -5.646 2.805 1.00 0.00 H HETATM 229 HB4 UNL 1 -3.410 -5.452 4.566 1.00 0.00 H HETATM 230 HB5 UNL 1 -1.718 -3.825 3.844 1.00 0.00 H HETATM 231 HB6 UNL 1 -2.229 -4.058 2.098 1.00 0.00 H HETATM 232 HB7 UNL 1 -1.019 -6.129 4.026 1.00 0.00 H HETATM 233 HB8 UNL 1 -1.592 -6.532 2.367 1.00 0.00 H HETATM 234 HB9 UNL 1 0.062 -4.968 1.412 1.00 0.00 H HETATM 235 HC0 UNL 1 0.836 -6.250 2.374 1.00 0.00 H HETATM 236 HC1 UNL 1 0.402 -3.354 3.131 1.00 0.00 H HETATM 237 HC2 UNL 1 1.085 -4.576 4.290 1.00 0.00 H HETATM 238 HC3 UNL 1 2.814 -5.120 2.509 1.00 0.00 H HETATM 239 HC4 UNL 1 2.155 -3.746 1.524 1.00 0.00 H HETATM 240 HC5 UNL 1 2.754 -2.168 3.250 1.00 0.00 H HETATM 241 HC6 UNL 1 3.440 -3.463 4.285 1.00 0.00 H HETATM 242 HC7 UNL 1 4.992 -4.112 2.359 1.00 0.00 H HETATM 243 HC8 UNL 1 4.409 -2.692 1.478 1.00 0.00 H HETATM 244 HC9 UNL 1 5.282 -1.203 3.243 1.00 0.00 H HETATM 245 HD0 UNL 1 5.746 -2.633 4.209 1.00 0.00 H HETATM 246 HD1 UNL 1 6.672 -2.215 1.291 1.00 0.00 H HETATM 247 HD2 UNL 1 7.054 -3.541 2.385 1.00 0.00 H HETATM 248 HD3 UNL 1 8.388 -2.315 3.851 1.00 0.00 H HETATM 249 HD4 UNL 1 8.935 -2.150 2.177 1.00 0.00 H HETATM 250 HD5 UNL 1 9.293 -0.131 3.438 1.00 0.00 H HETATM 251 HD6 UNL 1 7.573 0.066 3.777 1.00 0.00 H HETATM 252 HD7 UNL 1 8.936 0.018 1.017 1.00 0.00 H HETATM 253 HD8 UNL 1 7.223 0.419 1.229 1.00 0.00 H HETATM 254 HD9 UNL 1 9.653 2.033 2.124 1.00 0.00 H HETATM 255 HE0 UNL 1 8.431 2.376 0.903 1.00 0.00 H HETATM 256 HE1 UNL 1 6.717 2.793 2.311 1.00 0.00 H HETATM 257 HE2 UNL 1 7.589 2.222 3.845 1.00 0.00 H HETATM 258 HE3 UNL 1 8.074 4.640 2.043 1.00 0.00 H HETATM 259 HE4 UNL 1 9.185 4.165 3.452 1.00 0.00 H HETATM 260 HE5 UNL 1 6.187 4.361 3.863 1.00 0.00 H HETATM 261 HE6 UNL 1 7.498 4.481 5.047 1.00 0.00 H HETATM 262 HE7 UNL 1 7.181 5.846 3.880 1.00 0.00 H CONECT 1 2 116 117 118 CONECT 2 3 119 120 CONECT 3 4 121 122 CONECT 4 5 123 124 CONECT 5 6 125 126 CONECT 6 7 127 128 CONECT 7 8 129 130 CONECT 8 9 131 132 CONECT 9 10 133 134 CONECT 10 11 135 136 CONECT 11 12 137 138 CONECT 12 13 139 140 CONECT 13 14 141 142 CONECT 14 15 15 143 CONECT 15 16 144 CONECT 16 17 18 145 CONECT 17 146 CONECT 18 19 88 147 CONECT 19 20 148 149 CONECT 20 21 CONECT 21 22 86 150 CONECT 22 23 CONECT 23 24 26 151 CONECT 24 25 152 153 CONECT 25 154 CONECT 26 27 84 155 CONECT 27 28 CONECT 28 29 82 156 CONECT 29 30 CONECT 30 31 33 157 CONECT 31 32 158 159 CONECT 32 160 CONECT 33 34 60 161 CONECT 34 35 CONECT 35 36 55 162 CONECT 36 37 CONECT 37 38 40 163 CONECT 38 39 164 165 CONECT 39 166 CONECT 40 41 42 167 CONECT 41 168 CONECT 42 43 55 169 CONECT 43 44 CONECT 44 45 53 170 CONECT 45 46 CONECT 46 47 49 171 CONECT 47 48 172 173 CONECT 48 174 CONECT 49 50 51 175 CONECT 50 176 CONECT 51 52 53 177 CONECT 52 178 CONECT 53 54 179 CONECT 54 180 CONECT 55 56 181 CONECT 56 57 182 CONECT 57 58 59 59 CONECT 58 183 184 185 CONECT 60 61 82 186 CONECT 61 62 CONECT 62 63 66 81 CONECT 63 64 64 65 CONECT 65 187 CONECT 66 67 188 189 CONECT 67 68 69 190 CONECT 68 191 CONECT 69 70 74 192 CONECT 70 71 193 CONECT 71 72 73 73 CONECT 72 194 195 196 CONECT 74 75 81 197 CONECT 75 76 77 198 CONECT 76 199 CONECT 77 78 79 200 CONECT 78 201 CONECT 79 80 202 203 CONECT 80 204 CONECT 82 83 205 CONECT 83 206 CONECT 84 85 86 207 CONECT 85 208 CONECT 86 87 209 CONECT 87 210 CONECT 88 89 211 CONECT 89 90 90 91 CONECT 91 92 212 213 CONECT 92 93 214 215 CONECT 93 94 216 217 CONECT 94 95 218 219 CONECT 95 96 220 221 CONECT 96 97 222 223 CONECT 97 98 224 225 CONECT 98 99 226 227 CONECT 99 100 228 229 CONECT 100 101 230 231 CONECT 101 102 232 233 CONECT 102 103 234 235 CONECT 103 104 236 237 CONECT 104 105 238 239 CONECT 105 106 240 241 CONECT 106 107 242 243 CONECT 107 108 244 245 CONECT 108 109 246 247 CONECT 109 110 248 249 CONECT 110 111 250 251 CONECT 111 112 252 253 CONECT 112 113 254 255 CONECT 113 114 256 257 CONECT 114 115 258 259 CONECT 115 260 261 262 END SMILES for HMDB0004861 (Ganglioside GM1 (d18:1/26:0))CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@@H](O)[C@@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC INCHI for HMDB0004861 (Ganglioside GM1 (d18:1/26:0))InChI=1S/C81H147N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-69(102)67(100)71(58(47-88)109-77)111-79-70(103)75(115-81(80(104)105)43-54(93)61(82-50(3)90)74(114-81)63(96)55(94)44-85)72(59(48-89)110-79)112-76-62(83-51(4)91)73(65(98)57(46-87)107-76)113-78-68(101)66(99)64(97)56(45-86)108-78/h39,41,52-59,61-79,85-89,92-94,96-103H,5-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/b41-39+/t52-,53+,54-,55-,56+,57+,58+,59+,61+,62+,63-,64-,65-,66-,67+,68+,69?,70+,71+,72-,73+,74?,75+,76-,77+,78-,79-,81-/m0/s1 3D Structure for HMDB0004861 (Ganglioside GM1 (d18:1/26:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C81H147N3O31 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1659.0354 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1658.001855001 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,4S,5R)-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,4S,5R)-5-acetamido-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-{[(2R,3S,4R,6R)-6-{[(2S,3R,4E)-2-hexacosanamido-3-hydroxyoctadec-4-en-1-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@@H](O)[C@@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)C1O)[C@H](O)\C=C\CCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C81H147N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(95)84-52(53(92)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)49-106-77-69(102)67(100)71(58(47-88)109-77)111-79-70(103)75(115-81(80(104)105)43-54(93)61(82-50(3)90)74(114-81)63(96)55(94)44-85)72(59(48-89)110-79)112-76-62(83-51(4)91)73(65(98)57(46-87)107-76)113-78-68(101)66(99)64(97)56(45-86)108-78/h39,41,52-59,61-79,85-89,92-94,96-103H,5-38,40,42-49H2,1-4H3,(H,82,90)(H,83,91)(H,84,95)(H,104,105)/b41-39+/t52-,53+,54-,55-,56+,57+,58+,59+,61+,62+,63-,64-,65-,66-,67+,68+,69?,70+,71+,72-,73+,74?,75+,76-,77+,78-,79-,81-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OYSKYJRTPJECNK-LESCRFLNSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as galnacb1-4galb1-4glc- (ganglio series). These are neutral glycosphingolipids in which the root sequence is GalNAcb1-4Galb1-4Glc. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | GalNAcb1-4Galb1-4Glc- (Ganglio series) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Biological location
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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
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations |
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Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB023462 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 16744878 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | C04911 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 20057302 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Mikhalyov, I. I.; Molotkovsky, Jul. G. Synthesis and characteristics of fluorescent BODIPY-labeled gangliosides. Russian Journal of Bioorganic Chemistry (Translation of Bioorganicheskaya Khimiya) (2003), 29(2), 168-174. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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Only showing the first 10 proteins. There are 52 proteins in total.
Enzymes
- General function:
- Involved in sialyltransferase activity
- Specific function:
- Involved in the production of gangliosides GD3 and GT3 from GM3; gangliosides are a subfamily of complex glycosphinglolipds that contain one or more residues of sialic acid.
- Gene Name:
- ST8SIA1
- Uniprot ID:
- Q92185
- Molecular weight:
- 40518.655
- General function:
- Involved in exo-alpha-sialidase activity
- Specific function:
- Hydrolyzes sialylated compounds.
- Gene Name:
- NEU2
- Uniprot ID:
- Q9Y3R4
- Molecular weight:
- Not Available
- General function:
- Involved in exo-alpha-sialidase activity
- Specific function:
- Plays a role in modulating the ganglioside content of the lipid bilayer at the level of membrane-bound sialyl glycoconjugates
- Gene Name:
- NEU3
- Uniprot ID:
- Q9UQ49
- Molecular weight:
- 48251.5
- General function:
- Involved in exo-alpha-sialidase activity
- Specific function:
- May function in lysosomal catabolism of sialylated glycoconjugates. Has sialidase activity towards synthetic substrates, such as 2'-(4-methylumbelliferyl)-alpha-D-N-acetylneuraminic acid (4-MU-NANA or 4MU-NeuAc). Has a broad substrate specificity being active on glycoproteins, oligosaccharides and sialylated glycolipids.
- Gene Name:
- NEU4
- Uniprot ID:
- Q8WWR8
- Molecular weight:
- Not Available
- General function:
- Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
- Specific function:
- LPH splits lactose in the small intestine.
- Gene Name:
- LCT
- Uniprot ID:
- P09848
- Molecular weight:
- 218584.77
- General function:
- Involved in transferase activity, transferring hexosyl groups
- Specific function:
- Catalyzes the formation of some glycolipid via the addition of N-acetylgalactosamine (GalNAc) in alpha-1,3-linkage to some substrate. Glycolipids probably serve for adherence of some pathogens
- Gene Name:
- GBGT1
- Uniprot ID:
- Q8N5D6
- Molecular weight:
- 40126.9
- General function:
- Involved in N-acetylglucosaminylphosphatidylinositol de
- Specific function:
- Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
- Gene Name:
- PIGL
- Uniprot ID:
- Q9Y2B2
- Molecular weight:
- 28530.965
- General function:
- Involved in sialyltransferase activity
- Specific function:
- Catalyzes the formation of ganglioside GM3 (alpha-N-acetylneuraminyl-2,3-beta-D-galactosyl-1, 4-beta-D-glucosylceramide).
- Gene Name:
- ST3GAL5
- Uniprot ID:
- Q9UNP4
- Molecular weight:
- 45584.69
- General function:
- Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
- Specific function:
- Cleaves beta-linked terminal galactosyl residues from gangliosides, glycoproteins, and glycosaminoglycans. Isoform 2 has no beta-galactosidase catalytic activity, but plays functional roles in the formation of extracellular elastic fibers (elastogenesis) and in the development of connective tissue. Seems to be identical to the elastin-binding protein (EBP), a major component of the non-integrin cell surface receptor expressed on fibroblasts, smooth muscle cells, chondroblasts, leukocytes, and certain cancer cell types. In elastin producing cells, associates with tropoelastin intracellularly and functions as a recycling molecular chaperone which facilitates the secretions of tropoelastin and its assembly into elastic fibers.
- Gene Name:
- GLB1
- Uniprot ID:
- P16278
- Molecular weight:
- Not Available
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
- Specific function:
- Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
- Gene Name:
- PIGQ
- Uniprot ID:
- Q9BRB3
- Molecular weight:
- 65343.25
Only showing the first 10 proteins. There are 52 proteins in total.