Showing metabocard for Ganglioside GD1b (d18:1/18:0) (HMDB0011825)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2009-03-24 16:17:37 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:04:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0011825 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ganglioside GD1b (d18:1/18:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ganglioside GD1b (d18:1/18:0) is a ganglioside. A ganglioside is a compound composed of a glycosphingolipid (ceramide and oligosaccharide) with one or more sialic acids (AKA n-acetylneuraminic acid, NANA) linked on the sugar chain. The 60+ known gangliosides differ mainly in the position and number of NANA residues. It is a component of the cell plasma membrane that modulates cell signal transduction events. It appears that they concentrate in lipid rafts. They have recently been found to be highly important in immunology. Natural and semisynthetic gangliosides are considered possible therapeutics for neurodegenerative disorders. Gangliosides are more complex glycosphingolipids in which oligosaccharide chains containing N-acetylneuraminic acid (NeuNAc) are attached to a ceramide. NeuNAc, an acetylated derivative of the carbohydrate sialic acid, makes the head groups of Gangliosides anionic. NB: the M in GM2 stands for monosialo, i.e., one NeuNAc residue. GM2 is the second monosialo ganglioside characterized, thus the subscript 2. Their structural diversity results from variation in the composition and sequence of the sugar residues. In all Gangliosides, the ceramide is linked through its C-1 to a beta-glucosyl residue, which, in turn, is bound to a beta-galactosyl residue. (Wikipedia) Particularly, Ganglioside GD1b (d18:1/18:0) is a GD1b ganglioside, 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 GD3 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 HMDB0011825 (Ganglioside GD1b (d18:1/18:0))
Mrv1652307191923492D
157162 0 0 1 0 999 V2000
-20.2113 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.4968 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.7823 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0679 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3534 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6389 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9245 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2100 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4955 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7810 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0666 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3521 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6376 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9232 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2087 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4942 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7798 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0653 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0653 -5.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3508 -4.2034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6363 -4.6159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9219 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2074 -4.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0640 -3.3784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.6351 -3.3916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.7350 -4.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 -5.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 -6.0325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9558 -6.3457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5397 -6.5370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.8295 -7.4764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4823 -6.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9399 -8.2940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.2871 -8.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.5239 -8.4853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8710 -8.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 -6.2238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1237 -6.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 -7.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9974 -7.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 -8.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 -3.4047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.2227 -3.4179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7471 -4.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5609 -3.9190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1340 -4.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 -3.1464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6942 -3.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4612 -3.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7827 0.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4782 0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1774 1.1873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0064 1.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 1.9915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1768 2.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9445 2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3447 3.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 -1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 -1.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 -0.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 -4.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 -5.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -4.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 -2.9857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3639 -2.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7785 -2.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7785 -2.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 -3.3784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2074 -2.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6363 -5.4409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.3508 -5.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3508 -6.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6363 -7.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9219 -8.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1084 -7.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4655 -6.8898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2028 -9.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8427 -9.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5511 -8.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9165 -7.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 -2.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 -4.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 -2.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 -1.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6026 -0.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1159 1.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 1.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 1.7600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.3506 -4.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 4 1 0 0 0 0
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7 8 1 0 0 0 0
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9 10 1 0 0 0 0
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12 13 1 0 0 0 0
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14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
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36 63 1 0 0 0 0
63 64 1 1 0 0 0
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65 75 1 0 0 0 0
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78 81 1 6 0 0 0
82 81 1 6 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 6 0 0 0
84 86 1 0 0 0 0
86 87 1 1 0 0 0
87 88 1 0 0 0 0
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86 91 1 0 0 0 0
91 92 1 0 0 0 0
82 92 1 0 0 0 0
91 93 1 0 0 0 0
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109156 1 1 0 0 0
111157 1 1 0 0 0
M END
3D MOL for HMDB0011825 (Ganglioside GD1b (d18:1/18:0))HMDB0011825
RDKit 3D
Ganglioside GD1b (d18:1/18:0)
276281 0 0 0 0 0 0 0 0999 V2000
-1.8837 0.9322 -7.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 1.0744 -7.9189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9216 1.6679 -9.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 0.8906 -10.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9315 1.5126 -11.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4461 2.9047 -11.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0375 3.1657 -11.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9583 2.4174 -11.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 2.7874 -11.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7896 2.4873 -10.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 3.0180 -10.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9503 2.8862 -8.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1851 1.4589 -8.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9699 1.4055 -7.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6796 0.8408 -6.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4573 0.0703 -5.7501 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9399 -1.0890 -5.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6180 0.8522 -4.7963 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7050 0.0064 -3.9809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 -0.5921 -4.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9698 -1.3975 -3.6283 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1760 -2.7271 -4.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9757 -3.5855 -2.9820 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9770 -4.9833 -3.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0682 -5.1091 -4.4935 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3817 -3.3449 -2.3248 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2562 -2.7272 -1.0819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4415 -3.6146 -0.0061 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6113 -3.5350 0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8547 -2.6132 1.5977 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9477 -1.6639 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0329 -2.5417 0.7794 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6729 -1.8566 2.1357 C 0 0 2 0 0 0 0 0 0 0 0 0
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76212 1 0
77213 1 1
78214 1 0
78215 1 0
79216 1 0
84217 1 0
85218 1 0
85219 1 0
86220 1 1
87221 1 0
88222 1 6
89223 1 0
91224 1 0
91225 1 0
91226 1 0
93227 1 0
94228 1 1
95229 1 0
96230 1 1
97231 1 0
98232 1 0
98233 1 0
99234 1 0
102235 1 6
103236 1 0
104237 1 1
105238 1 0
106239 1 6
107240 1 0
108241 1 0
111242 1 0
111243 1 0
112244 1 0
112245 1 0
113246 1 0
113247 1 0
114248 1 0
114249 1 0
115250 1 0
115251 1 0
116252 1 0
116253 1 0
117254 1 0
117255 1 0
118256 1 0
118257 1 0
119258 1 0
119259 1 0
120260 1 0
120261 1 0
121262 1 0
121263 1 0
122264 1 0
122265 1 0
123266 1 0
123267 1 0
124268 1 0
124269 1 0
125270 1 0
125271 1 0
126272 1 0
126273 1 0
127274 1 0
127275 1 0
127276 1 0
M END
3D SDF for HMDB0011825 (Ganglioside GD1b (d18:1/18:0))
Mrv1652307191923492D
157162 0 0 1 0 999 V2000
-20.2113 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.4968 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.7823 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.0679 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.3534 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.6389 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9245 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2100 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4955 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7810 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0666 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3521 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6376 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9232 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2087 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4942 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7798 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0653 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0653 -5.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3508 -4.2034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6363 -4.6159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9219 -4.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2074 -4.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 -4.2034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7785 -4.6159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 -4.2034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3495 -4.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3495 -5.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 -3.3784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3620 -2.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6351 -3.3916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6427 -4.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 -4.6356 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1899 -5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8078 -6.0149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2138 -4.2297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1231 -5.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6661 -5.4062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3189 -4.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 -5.2150 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7350 -4.7105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 -5.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 -6.0325 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9558 -6.3457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5397 -6.5370 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6502 -7.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 -7.6677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0663 -7.1633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8295 -7.4764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4823 -6.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2456 -7.2851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -8.2940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7032 -8.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2871 -8.7984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3976 -9.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 -8.4853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8710 -8.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7765 -6.2238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1237 -6.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 -7.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9974 -7.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 -8.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 -3.4047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5067 -2.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2227 -3.4179 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7471 -4.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5609 -3.9190 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1340 -4.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8502 -3.1464 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6942 -3.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4612 -3.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8208 -4.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3202 -3.6024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 -2.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5120 -2.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 -1.8277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7062 -1.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4012 -1.0933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0842 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8302 -0.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 -1.0545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7524 -0.5990 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0417 -0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 0.6451 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7827 0.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7676 1.0509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4046 1.8457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1216 2.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9555 2.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0532 3.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4782 0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4706 -0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1774 1.1873 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0064 1.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 1.9915 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1768 2.7406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9445 2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3447 3.5007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 -1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 -1.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 -0.9731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 -4.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3960 -5.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -4.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9169 -2.9857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3639 -2.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7785 -2.9659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7785 -2.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 -3.3784 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2074 -2.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6363 -5.4409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9219 -5.8534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3508 -5.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3508 -6.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6363 -7.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6363 -7.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9219 -8.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9219 -9.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2074 -9.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2074 -10.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 -10.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4929 -11.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7785 -12.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7785 -12.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 -13.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0640 -14.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3495 -14.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1629 -5.2445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4337 -5.0738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 -3.5289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4856 -3.5026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2578 -4.0342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 -4.8519 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 -4.2356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4677 -4.8791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0735 -5.3796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7251 -6.8453 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1084 -7.3902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0884 -6.8989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4655 -6.8898 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2028 -9.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8427 -9.5667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5511 -8.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9165 -7.2888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 -2.6739 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 -4.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0279 -2.9199 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 -1.5884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6026 -0.2522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1159 1.3910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5163 1.1992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4099 1.7600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6974 2.4541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6308 -3.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3021 -2.1477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7759 -2.5246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3506 -4.8877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
21 20 1 6 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 6 0 0 0
27 28 1 0 0 0 0
26 29 1 0 0 0 0
29 30 1 6 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 0 0 0 0
33 36 1 0 0 0 0
36 37 1 1 0 0 0
38 37 1 6 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 6 0 0 0
41 42 1 0 0 0 0
40 43 1 0 0 0 0
43 44 1 6 0 0 0
43 45 1 0 0 0 0
45 46 1 6 0 0 0
47 46 1 6 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 6 0 0 0
50 51 1 0 0 0 0
49 52 1 0 0 0 0
52 53 1 6 0 0 0
52 54 1 0 0 0 0
54 55 1 6 0 0 0
54 56 1 0 0 0 0
47 56 1 0 0 0 0
56 57 1 1 0 0 0
45 58 1 0 0 0 0
38 58 1 0 0 0 0
58 59 1 1 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 2 0 0 0 0
36 63 1 0 0 0 0
63 64 1 1 0 0 0
65 64 1 1 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 1 0 0 0
67 69 1 0 0 0 0
69 70 1 6 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 2 0 0 0 0
69 74 1 0 0 0 0
74 75 1 0 0 0 0
65 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 1 6 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
78 81 1 6 0 0 0
82 81 1 6 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 6 0 0 0
84 86 1 0 0 0 0
86 87 1 1 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 2 0 0 0 0
86 91 1 0 0 0 0
91 92 1 0 0 0 0
82 92 1 0 0 0 0
91 93 1 0 0 0 0
93 94 1 6 0 0 0
93 95 1 0 0 0 0
95 96 1 6 0 0 0
95 97 1 0 0 0 0
97 98 1 0 0 0 0
82 99 1 1 0 0 0
99100 1 0 0 0 0
99101 2 0 0 0 0
65102 1 6 0 0 0
102103 1 0 0 0 0
102104 2 0 0 0 0
63105 1 0 0 0 0
31105 1 0 0 0 0
105106 1 1 0 0 0
29107 1 0 0 0 0
107108 1 1 0 0 0
107109 1 0 0 0 0
24109 1 0 0 0 0
109110 1 6 0 0 0
21111 1 0 0 0 0
111112 1 1 0 0 0
111113 1 0 0 0 0
113114 2 0 0 0 0
114115 1 4 0 0 0
115116 1 0 0 0 0
116117 1 0 0 0 0
117118 1 0 0 0 0
118119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
21128 1 6 0 0 0
24129 1 6 0 0 0
26130 1 6 0 0 0
29131 1 1 0 0 0
31132 1 6 0 0 0
33133 1 6 0 0 0
36134 1 6 0 0 0
38135 1 1 0 0 0
40136 1 1 0 0 0
43137 1 1 0 0 0
45138 1 1 0 0 0
47139 1 1 0 0 0
49140 1 1 0 0 0
52141 1 1 0 0 0
54142 1 1 0 0 0
56143 1 6 0 0 0
58144 1 6 0 0 0
63145 1 6 0 0 0
67146 1 6 0 0 0
69147 1 1 0 0 0
76148 1 6 0 0 0
78149 1 1 0 0 0
84150 1 1 0 0 0
86151 1 6 0 0 0
93152 1 6 0 0 0
95153 1 1 0 0 0
105154 1 1 0 0 0
107155 1 6 0 0 0
109156 1 1 0 0 0
111157 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0011825
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C85H149N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(102)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-70(110)68(108)73(58(43-93)119-79)122-81-71(111)77(74(59(44-94)120-81)123-78-49(36-46(3)95)72(65(105)56(41-91)117-78)121-80-69(109)67(107)64(104)55(40-90)118-80)127-85(83(114)115)38-53(100)62(87-48(5)97)76(126-85)66(106)57(42-92)124-84(82(112)113)37-52(99)61(86-47(4)96)75(125-84)63(103)54(101)39-89/h32,34,49-59,61-81,89-94,98-101,103-111H,6-31,33,35-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/t49-,50+,51-,52+,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-,80+,81+,84-,85+/m1/s1
> <INCHI_KEY>
NQLDTTCWDNHHFF-ICRDSFMPSA-N
> <FORMULA>
C85H149N3O39
> <MOLECULAR_WEIGHT>
1837.0893
> <EXACT_MASS>
1835.976822041
> <JCHEM_ACCEPTOR_COUNT>
39
> <JCHEM_ATOM_COUNT>
276
> <JCHEM_AVERAGE_POLARIZABILITY>
195.73533921658014
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.28
> <JCHEM_LOGP>
0.5954243516666676
> <ALOGPS_LOGS>
-3.64
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1250382090686446
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4576634471943666
> <JCHEM_PKA_STRONGEST_BASIC>
-3.685478687168658
> <JCHEM_POLAR_SURFACE_AREA>
674.1000000000003
> <JCHEM_REFRACTIVITY>
438.10349999999977
> <JCHEM_ROTATABLE_BOND_COUNT>
60
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.19e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0011825 (Ganglioside GD1b (d18:1/18:0))HMDB0011825
RDKit 3D
Ganglioside GD1b (d18:1/18:0)
276281 0 0 0 0 0 0 0 0999 V2000
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-8.3011 -4.4969 -2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8534 -3.7372 -3.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3558 -3.0149 -3.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 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 2 3
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 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
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
46 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
42 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 2 0
33 60 1 0
60 61 1 0
62 61 1 6
62 63 1 0
63 64 2 0
63 65 1 0
62 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
71 73 2 0
69 74 1 0
74 75 1 0
75 76 1 0
75 77 1 0
77 78 1 0
78 79 1 0
77 80 1 0
81 80 1 6
81 82 1 0
82 83 2 0
82 84 1 0
81 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 2 0
88 93 1 0
93 94 1 0
94 95 1 0
94 96 1 0
96 97 1 0
96 98 1 0
98 99 1 0
93100 1 0
74101 1 0
60102 1 0
102103 1 0
26104 1 0
104105 1 0
104106 1 0
106107 1 0
18108 1 0
108109 1 0
109110 2 0
109111 1 0
111112 1 0
112113 1 0
113114 1 0
114115 1 0
115116 1 0
116117 1 0
117118 1 0
118119 1 0
119120 1 0
120121 1 0
121122 1 0
122123 1 0
123124 1 0
124125 1 0
125126 1 0
126127 1 0
106 21 1 0
102 28 1 0
55 35 1 0
101 62 1 0
53 44 1 0
100 81 1 0
1128 1 0
1129 1 0
1130 1 0
2131 1 0
2132 1 0
3133 1 0
3134 1 0
4135 1 0
4136 1 0
5137 1 0
5138 1 0
6139 1 0
6140 1 0
7141 1 0
7142 1 0
8143 1 0
8144 1 0
9145 1 0
9146 1 0
10147 1 0
10148 1 0
11149 1 0
11150 1 0
12151 1 0
12152 1 0
13153 1 0
13154 1 0
14155 1 0
15156 1 0
16157 1 6
17158 1 0
18159 1 1
19160 1 0
19161 1 0
21162 1 1
23163 1 1
24164 1 0
24165 1 0
25166 1 0
26167 1 1
28168 1 6
30169 1 1
31170 1 0
31171 1 0
32172 1 0
33173 1 1
35174 1 1
37175 1 1
38176 1 0
38177 1 0
39178 1 0
40179 1 1
41180 1 0
42181 1 1
44182 1 1
46183 1 1
47184 1 0
47185 1 0
48186 1 0
49187 1 1
50188 1 0
51189 1 6
52190 1 0
53191 1 6
54192 1 0
55193 1 6
56194 1 0
56195 1 0
58196 1 0
58197 1 0
58198 1 0
60199 1 1
65200 1 0
66201 1 0
66202 1 0
67203 1 1
68204 1 0
69205 1 6
70206 1 0
72207 1 0
72208 1 0
72209 1 0
74210 1 0
75211 1 6
76212 1 0
77213 1 1
78214 1 0
78215 1 0
79216 1 0
84217 1 0
85218 1 0
85219 1 0
86220 1 1
87221 1 0
88222 1 6
89223 1 0
91224 1 0
91225 1 0
91226 1 0
93227 1 0
94228 1 1
95229 1 0
96230 1 1
97231 1 0
98232 1 0
98233 1 0
99234 1 0
102235 1 6
103236 1 0
104237 1 1
105238 1 0
106239 1 6
107240 1 0
108241 1 0
111242 1 0
111243 1 0
112244 1 0
112245 1 0
113246 1 0
113247 1 0
114248 1 0
114249 1 0
115250 1 0
115251 1 0
116252 1 0
116253 1 0
117254 1 0
117255 1 0
118256 1 0
118257 1 0
119258 1 0
119259 1 0
120260 1 0
120261 1 0
121262 1 0
121263 1 0
122264 1 0
122265 1 0
123266 1 0
123267 1 0
124268 1 0
124269 1 0
125270 1 0
125271 1 0
126272 1 0
126273 1 0
127274 1 0
127275 1 0
127276 1 0
M END
PDB for HMDB0011825 (Ganglioside GD1b (d18:1/18:0))HEADER PROTEIN 19-JUL-19 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUL-19 0 HETATM 1 C UNK 0 -37.728 -7.846 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -36.394 -8.616 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -35.060 -7.846 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -33.727 -8.616 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -32.393 -7.846 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -31.059 -8.616 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -29.726 -7.846 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -28.392 -8.616 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -27.058 -7.846 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -25.725 -8.616 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -24.391 -7.846 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -23.057 -8.616 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -21.724 -7.846 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -20.390 -8.616 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -19.056 -7.846 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -17.723 -8.616 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -16.389 -7.846 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -15.055 -8.616 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -15.055 -10.156 0.000 0.00 0.00 O+0 HETATM 20 N UNK 0 -13.721 -7.846 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 -12.388 -8.616 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -11.054 -7.846 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -9.720 -8.616 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -8.387 -7.846 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.053 -8.616 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.719 -7.846 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.386 -8.616 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -4.386 -10.156 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.719 -6.306 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.409 -5.550 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.052 -6.331 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.066 -7.871 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.740 -8.653 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.221 -10.175 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.375 -11.228 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.399 -7.895 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.230 -9.528 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 1.243 -10.092 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 2.462 -9.150 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 3.887 -9.735 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 5.105 -8.793 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 6.530 -9.378 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 4.093 -11.261 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 5.517 -11.845 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 2.874 -12.202 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 3.080 -13.728 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 4.505 -14.313 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 5.724 -13.371 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 7.148 -13.956 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.367 -13.014 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 9.792 -13.599 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 7.354 -15.482 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 8.779 -16.067 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 6.136 -16.424 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 6.342 -17.950 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 4.711 -15.839 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 3.493 -16.781 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 1.449 -11.618 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.231 -12.559 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.437 -14.085 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 1.862 -14.670 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -0.782 -15.027 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -0.385 -6.355 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 0.946 -5.579 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 2.282 -6.380 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 3.261 -7.569 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 4.780 -7.315 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 5.850 -8.461 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 5.320 -5.873 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 6.896 -6.178 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 8.328 -6.847 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 8.999 -8.251 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 9.931 -6.724 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 4.341 -4.684 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 2.822 -4.938 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 5.351 -3.412 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 6.918 -3.211 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 4.482 -2.041 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 5.757 -1.087 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 7.150 -0.374 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 2.817 -1.968 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 1.404 -1.118 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 0.078 -0.336 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 0.092 1.204 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -1.461 1.454 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 1.433 1.962 0.000 0.00 0.00 C+0 HETATM 87 N UNK 0 0.755 3.445 0.000 0.00 0.00 N+0 HETATM 88 C UNK 0 -0.227 4.708 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -1.784 4.920 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 -0.099 6.323 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 2.759 1.180 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 2.745 -0.360 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 4.064 2.216 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 5.612 2.351 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 4.738 3.717 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 4.063 5.116 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 5.496 5.167 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 6.243 6.535 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 -0.037 -1.935 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 -0.006 -3.468 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -1.621 -1.816 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 2.220 -8.136 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 2.606 -10.018 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 0.732 -8.374 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -1.712 -5.573 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 -2.546 -4.237 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 -7.053 -5.536 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 -7.053 -3.996 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 -8.387 -6.306 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 -9.720 -5.536 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 -12.388 -10.156 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 -11.054 -10.926 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 -13.721 -10.926 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 -13.721 -12.466 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -12.388 -13.236 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -12.388 -14.776 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 -11.054 -15.546 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 -11.054 -17.086 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 -9.720 -17.856 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -9.720 -19.396 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 -8.387 -20.166 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 -8.387 -21.706 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 -7.053 -22.476 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 -7.053 -24.016 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 -5.719 -24.786 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 -5.719 -26.326 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 -4.386 -27.096 0.000 0.00 0.00 C+0 HETATM 128 H UNK 0 -11.504 -9.790 0.000 0.00 0.00 H+0 HETATM 129 H UNK 0 -8.276 -9.471 0.000 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.768 -6.587 0.000 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.640 -6.538 0.000 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.215 -7.531 0.000 0.00 0.00 H+0 HETATM 133 H UNK 0 -3.521 -9.057 0.000 0.00 0.00 H+0 HETATM 134 H UNK 0 1.452 -7.906 0.000 0.00 0.00 H+0 HETATM 135 H UNK 0 0.873 -9.108 0.000 0.00 0.00 H+0 HETATM 136 H UNK 0 5.737 -10.042 0.000 0.00 0.00 H+0 HETATM 137 H UNK 0 5.087 -12.778 0.000 0.00 0.00 H+0 HETATM 138 H UNK 0 3.936 -13.795 0.000 0.00 0.00 H+0 HETATM 139 H UNK 0 3.898 -12.878 0.000 0.00 0.00 H+0 HETATM 140 H UNK 0 6.469 -12.861 0.000 0.00 0.00 H+0 HETATM 141 H UNK 0 7.845 -17.070 0.000 0.00 0.00 H+0 HETATM 142 H UNK 0 5.306 -17.858 0.000 0.00 0.00 H+0 HETATM 143 H UNK 0 2.895 -16.211 0.000 0.00 0.00 H+0 HETATM 144 H UNK 0 1.711 -13.606 0.000 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.656 -4.991 0.000 0.00 0.00 H+0 HETATM 146 H UNK 0 6.675 -7.618 0.000 0.00 0.00 H+0 HETATM 147 H UNK 0 7.519 -5.450 0.000 0.00 0.00 H+0 HETATM 148 H UNK 0 4.000 -2.965 0.000 0.00 0.00 H+0 HETATM 149 H UNK 0 4.858 -0.471 0.000 0.00 0.00 H+0 HETATM 150 H UNK 0 0.216 2.597 0.000 0.00 0.00 H+0 HETATM 151 H UNK 0 2.830 2.239 0.000 0.00 0.00 H+0 HETATM 152 H UNK 0 2.632 3.285 0.000 0.00 0.00 H+0 HETATM 153 H UNK 0 3.168 4.581 0.000 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.177 -6.985 0.000 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.031 -4.009 0.000 0.00 0.00 H+0 HETATM 156 H UNK 0 -8.915 -4.713 0.000 0.00 0.00 H+0 HETATM 157 H UNK 0 -13.721 -9.124 0.000 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 111 128 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 109 129 CONECT 25 24 26 CONECT 26 25 27 29 130 CONECT 27 26 28 CONECT 28 27 CONECT 29 26 30 107 131 CONECT 30 29 31 CONECT 31 30 32 105 132 CONECT 32 31 33 CONECT 33 32 34 36 133 CONECT 34 33 35 CONECT 35 34 CONECT 36 33 37 63 134 CONECT 37 36 38 CONECT 38 37 39 58 135 CONECT 39 38 40 CONECT 40 39 41 43 136 CONECT 41 40 42 CONECT 42 41 CONECT 43 40 44 45 137 CONECT 44 43 CONECT 45 43 46 58 138 CONECT 46 45 47 CONECT 47 46 48 56 139 CONECT 48 47 49 CONECT 49 48 50 52 140 CONECT 50 49 51 CONECT 51 50 CONECT 52 49 53 54 141 CONECT 53 52 CONECT 54 52 55 56 142 CONECT 55 54 CONECT 56 54 47 57 143 CONECT 57 56 CONECT 58 45 38 59 144 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 36 64 105 145 CONECT 64 63 65 CONECT 65 64 66 75 102 CONECT 66 65 67 CONECT 67 66 68 69 146 CONECT 68 67 CONECT 69 67 70 74 147 CONECT 70 69 71 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 CONECT 74 69 75 76 CONECT 75 74 65 CONECT 76 74 77 78 148 CONECT 77 76 CONECT 78 76 79 81 149 CONECT 79 78 80 CONECT 80 79 CONECT 81 78 82 CONECT 82 81 83 92 99 CONECT 83 82 84 CONECT 84 83 85 86 150 CONECT 85 84 CONECT 86 84 87 91 151 CONECT 87 86 88 CONECT 88 87 89 90 CONECT 89 88 CONECT 90 88 CONECT 91 86 92 93 CONECT 92 91 82 CONECT 93 91 94 95 152 CONECT 94 93 CONECT 95 93 96 97 153 CONECT 96 95 CONECT 97 95 98 CONECT 98 97 CONECT 99 82 100 101 CONECT 100 99 CONECT 101 99 CONECT 102 65 103 104 CONECT 103 102 CONECT 104 102 CONECT 105 63 31 106 154 CONECT 106 105 CONECT 107 29 108 109 155 CONECT 108 107 CONECT 109 107 24 110 156 CONECT 110 109 CONECT 111 21 112 113 157 CONECT 112 111 CONECT 113 111 114 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 115 117 CONECT 117 116 118 CONECT 118 117 119 CONECT 119 118 120 CONECT 120 119 121 CONECT 121 120 122 CONECT 122 121 123 CONECT 123 122 124 CONECT 124 123 125 CONECT 125 124 126 CONECT 126 125 127 CONECT 127 126 CONECT 128 21 CONECT 129 24 CONECT 130 26 CONECT 131 29 CONECT 132 31 CONECT 133 33 CONECT 134 36 CONECT 135 38 CONECT 136 40 CONECT 137 43 CONECT 138 45 CONECT 139 47 CONECT 140 49 CONECT 141 52 CONECT 142 54 CONECT 143 56 CONECT 144 58 CONECT 145 63 CONECT 146 67 CONECT 147 69 CONECT 148 76 CONECT 149 78 CONECT 150 84 CONECT 151 86 CONECT 152 93 CONECT 153 95 CONECT 154 105 CONECT 155 107 CONECT 156 109 CONECT 157 111 MASTER 0 0 0 0 0 0 0 0 157 0 324 0 END 3D PDB for HMDB0011825 (Ganglioside GD1b (d18:1/18:0))COMPND HMDB0011825 HETATM 1 C1 UNL 1 -1.884 0.932 -7.091 1.00 0.00 C HETATM 2 C2 UNL 1 -3.115 1.074 -7.919 1.00 0.00 C HETATM 3 C3 UNL 1 -2.922 1.668 -9.282 1.00 0.00 C HETATM 4 C4 UNL 1 -1.984 0.891 -10.167 1.00 0.00 C HETATM 5 C5 UNL 1 -1.931 1.513 -11.540 1.00 0.00 C HETATM 6 C6 UNL 1 -1.446 2.905 -11.571 1.00 0.00 C HETATM 7 C7 UNL 1 -0.037 3.166 -11.138 1.00 0.00 C HETATM 8 C8 UNL 1 0.958 2.417 -11.997 1.00 0.00 C HETATM 9 C9 UNL 1 2.340 2.787 -11.643 1.00 0.00 C HETATM 10 C10 UNL 1 2.790 2.487 -10.231 1.00 0.00 C HETATM 11 C11 UNL 1 4.210 3.018 -10.173 1.00 0.00 C HETATM 12 C12 UNL 1 4.950 2.886 -8.917 1.00 0.00 C HETATM 13 C13 UNL 1 5.185 1.459 -8.491 1.00 0.00 C HETATM 14 C14 UNL 1 5.970 1.405 -7.228 1.00 0.00 C HETATM 15 C15 UNL 1 5.680 0.841 -6.100 1.00 0.00 C HETATM 16 C16 UNL 1 4.457 0.070 -5.750 1.00 0.00 C HETATM 17 O1 UNL 1 4.940 -1.089 -5.085 1.00 0.00 O HETATM 18 C17 UNL 1 3.618 0.852 -4.796 1.00 0.00 C HETATM 19 C18 UNL 1 2.705 0.006 -3.981 1.00 0.00 C HETATM 20 O2 UNL 1 1.626 -0.592 -4.568 1.00 0.00 O HETATM 21 C19 UNL 1 0.970 -1.398 -3.628 1.00 0.00 C HETATM 22 O3 UNL 1 1.176 -2.727 -4.068 1.00 0.00 O HETATM 23 C20 UNL 1 0.976 -3.585 -2.982 1.00 0.00 C HETATM 24 C21 UNL 1 0.977 -4.983 -3.551 1.00 0.00 C HETATM 25 O4 UNL 1 -0.068 -5.109 -4.494 1.00 0.00 O HETATM 26 C22 UNL 1 -0.382 -3.345 -2.325 1.00 0.00 C HETATM 27 O5 UNL 1 -0.256 -2.727 -1.082 1.00 0.00 O HETATM 28 C23 UNL 1 -0.441 -3.615 -0.006 1.00 0.00 C HETATM 29 O6 UNL 1 -1.611 -3.535 0.642 1.00 0.00 O HETATM 30 C24 UNL 1 -1.855 -2.613 1.598 1.00 0.00 C HETATM 31 C25 UNL 1 -2.948 -1.664 1.056 1.00 0.00 C HETATM 32 O7 UNL 1 -4.033 -2.542 0.779 1.00 0.00 O HETATM 33 C26 UNL 1 -0.673 -1.857 2.136 1.00 0.00 C HETATM 34 O8 UNL 1 -0.816 -0.559 1.693 1.00 0.00 O HETATM 35 C27 UNL 1 -0.708 0.409 2.642 1.00 0.00 C HETATM 36 O9 UNL 1 -1.983 0.533 3.367 1.00 0.00 O HETATM 37 C28 UNL 1 -1.568 0.882 4.666 1.00 0.00 C HETATM 38 C29 UNL 1 -2.625 0.699 5.711 1.00 0.00 C HETATM 39 O10 UNL 1 -3.769 1.425 5.545 1.00 0.00 O HETATM 40 C30 UNL 1 -0.881 2.204 4.715 1.00 0.00 C HETATM 41 O11 UNL 1 -1.708 3.054 5.482 1.00 0.00 O HETATM 42 C31 UNL 1 -0.929 2.775 3.294 1.00 0.00 C HETATM 43 O12 UNL 1 -2.320 2.945 3.064 1.00 0.00 O HETATM 44 C32 UNL 1 -2.709 4.270 3.015 1.00 0.00 C HETATM 45 O13 UNL 1 -3.565 4.452 4.096 1.00 0.00 O HETATM 46 C33 UNL 1 -4.857 4.756 3.837 1.00 0.00 C HETATM 47 C34 UNL 1 -5.706 3.527 3.625 1.00 0.00 C HETATM 48 O14 UNL 1 -7.055 3.862 3.357 1.00 0.00 O HETATM 49 C35 UNL 1 -5.077 5.841 2.836 1.00 0.00 C HETATM 50 O15 UNL 1 -6.433 5.742 2.434 1.00 0.00 O HETATM 51 C36 UNL 1 -4.201 5.768 1.637 1.00 0.00 C HETATM 52 O16 UNL 1 -4.977 5.697 0.477 1.00 0.00 O HETATM 53 C37 UNL 1 -3.334 4.551 1.685 1.00 0.00 C HETATM 54 O17 UNL 1 -2.247 4.818 0.805 1.00 0.00 O HETATM 55 C38 UNL 1 -0.432 1.796 2.258 1.00 0.00 C HETATM 56 C39 UNL 1 0.913 2.140 1.724 1.00 0.00 C HETATM 57 C40 UNL 1 2.079 1.903 2.550 1.00 0.00 C HETATM 58 C41 UNL 1 3.415 2.296 1.982 1.00 0.00 C HETATM 59 O18 UNL 1 2.046 1.421 3.634 1.00 0.00 O HETATM 60 C42 UNL 1 0.634 -2.544 2.030 1.00 0.00 C HETATM 61 O19 UNL 1 1.781 -1.821 2.011 1.00 0.00 O HETATM 62 C43 UNL 1 2.763 -2.158 2.966 1.00 0.00 C HETATM 63 C44 UNL 1 2.341 -2.032 4.361 1.00 0.00 C HETATM 64 O20 UNL 1 3.238 -1.947 5.257 1.00 0.00 O HETATM 65 O21 UNL 1 1.066 -1.990 4.868 1.00 0.00 O HETATM 66 C45 UNL 1 3.932 -1.264 2.654 1.00 0.00 C HETATM 67 C46 UNL 1 5.176 -2.041 2.486 1.00 0.00 C HETATM 68 O22 UNL 1 5.266 -2.390 1.116 1.00 0.00 O HETATM 69 C47 UNL 1 5.302 -3.301 3.364 1.00 0.00 C HETATM 70 N1 UNL 1 6.074 -2.953 4.487 1.00 0.00 N HETATM 71 C48 UNL 1 7.539 -3.029 4.393 1.00 0.00 C HETATM 72 C49 UNL 1 8.354 -2.676 5.579 1.00 0.00 C HETATM 73 O23 UNL 1 8.122 -3.377 3.363 1.00 0.00 O HETATM 74 C50 UNL 1 4.089 -4.085 3.394 1.00 0.00 C HETATM 75 C51 UNL 1 3.610 -5.059 4.339 1.00 0.00 C HETATM 76 O24 UNL 1 2.566 -4.726 5.194 1.00 0.00 O HETATM 77 C52 UNL 1 4.577 -5.829 5.233 1.00 0.00 C HETATM 78 C53 UNL 1 5.735 -6.351 4.414 1.00 0.00 C HETATM 79 O25 UNL 1 5.230 -6.988 3.250 1.00 0.00 O HETATM 80 O26 UNL 1 4.831 -5.118 6.327 1.00 0.00 O HETATM 81 C54 UNL 1 4.569 -5.564 7.602 1.00 0.00 C HETATM 82 C55 UNL 1 5.622 -6.552 8.010 1.00 0.00 C HETATM 83 O27 UNL 1 6.670 -6.716 7.354 1.00 0.00 O HETATM 84 O28 UNL 1 5.458 -7.319 9.139 1.00 0.00 O HETATM 85 C56 UNL 1 3.265 -6.083 7.945 1.00 0.00 C HETATM 86 C57 UNL 1 2.914 -6.034 9.416 1.00 0.00 C HETATM 87 O29 UNL 1 1.559 -6.337 9.613 1.00 0.00 O HETATM 88 C58 UNL 1 3.152 -4.598 9.845 1.00 0.00 C HETATM 89 N2 UNL 1 2.675 -4.277 11.143 1.00 0.00 N HETATM 90 C59 UNL 1 1.767 -3.240 11.447 1.00 0.00 C HETATM 91 C60 UNL 1 1.260 -2.898 12.786 1.00 0.00 C HETATM 92 O30 UNL 1 1.359 -2.544 10.445 1.00 0.00 O HETATM 93 C61 UNL 1 4.674 -4.468 9.685 1.00 0.00 C HETATM 94 C62 UNL 1 5.046 -3.167 10.346 1.00 0.00 C HETATM 95 O31 UNL 1 4.365 -2.123 9.726 1.00 0.00 O HETATM 96 C63 UNL 1 6.500 -2.874 10.409 1.00 0.00 C HETATM 97 O32 UNL 1 6.777 -1.705 11.116 1.00 0.00 O HETATM 98 C64 UNL 1 7.214 -2.822 9.105 1.00 0.00 C HETATM 99 O33 UNL 1 6.849 -1.767 8.301 1.00 0.00 O HETATM 100 O34 UNL 1 4.930 -4.427 8.368 1.00 0.00 O HETATM 101 O35 UNL 1 3.021 -3.488 2.678 1.00 0.00 O HETATM 102 C65 UNL 1 0.779 -3.486 0.829 1.00 0.00 C HETATM 103 O36 UNL 1 1.079 -4.753 1.329 1.00 0.00 O HETATM 104 C66 UNL 1 -1.208 -2.477 -3.208 1.00 0.00 C HETATM 105 O37 UNL 1 -1.770 -3.116 -4.293 1.00 0.00 O HETATM 106 C67 UNL 1 -0.495 -1.188 -3.629 1.00 0.00 C HETATM 107 O38 UNL 1 -0.879 -0.111 -2.839 1.00 0.00 O HETATM 108 N3 UNL 1 3.082 2.013 -5.415 1.00 0.00 N HETATM 109 C68 UNL 1 1.841 2.626 -5.194 1.00 0.00 C HETATM 110 O39 UNL 1 0.997 2.153 -4.391 1.00 0.00 O HETATM 111 C69 UNL 1 1.477 3.878 -5.913 1.00 0.00 C HETATM 112 C70 UNL 1 0.034 4.047 -6.215 1.00 0.00 C HETATM 113 C71 UNL 1 -0.108 5.447 -6.825 1.00 0.00 C HETATM 114 C72 UNL 1 -1.476 5.747 -7.303 1.00 0.00 C HETATM 115 C73 UNL 1 -2.589 5.585 -6.341 1.00 0.00 C HETATM 116 C74 UNL 1 -2.506 6.370 -5.068 1.00 0.00 C HETATM 117 C75 UNL 1 -3.753 6.130 -4.212 1.00 0.00 C HETATM 118 C76 UNL 1 -3.899 4.672 -3.893 1.00 0.00 C HETATM 119 C77 UNL 1 -5.154 4.454 -3.044 1.00 0.00 C HETATM 120 C78 UNL 1 -5.336 2.987 -2.747 1.00 0.00 C HETATM 121 C79 UNL 1 -6.593 2.771 -1.943 1.00 0.00 C HETATM 122 C80 UNL 1 -6.804 1.292 -1.664 1.00 0.00 C HETATM 123 C81 UNL 1 -8.057 1.041 -0.886 1.00 0.00 C HETATM 124 C82 UNL 1 -8.303 -0.404 -0.602 1.00 0.00 C HETATM 125 C83 UNL 1 -8.424 -1.233 -1.866 1.00 0.00 C HETATM 126 C84 UNL 1 -8.684 -2.684 -1.518 1.00 0.00 C HETATM 127 C85 UNL 1 -8.795 -3.492 -2.776 1.00 0.00 C HETATM 128 H1 UNL 1 -0.991 0.918 -7.736 1.00 0.00 H HETATM 129 H2 UNL 1 -1.859 1.733 -6.316 1.00 0.00 H HETATM 130 H3 UNL 1 -1.900 -0.071 -6.585 1.00 0.00 H HETATM 131 H4 UNL 1 -3.555 0.046 -8.089 1.00 0.00 H HETATM 132 H5 UNL 1 -3.857 1.683 -7.320 1.00 0.00 H HETATM 133 H6 UNL 1 -2.529 2.711 -9.103 1.00 0.00 H HETATM 134 H7 UNL 1 -3.911 1.822 -9.740 1.00 0.00 H HETATM 135 H8 UNL 1 -2.268 -0.165 -10.246 1.00 0.00 H HETATM 136 H9 UNL 1 -0.949 1.013 -9.725 1.00 0.00 H HETATM 137 H10 UNL 1 -1.300 0.864 -12.198 1.00 0.00 H HETATM 138 H11 UNL 1 -2.989 1.521 -11.931 1.00 0.00 H HETATM 139 H12 UNL 1 -2.104 3.531 -10.899 1.00 0.00 H HETATM 140 H13 UNL 1 -1.599 3.382 -12.583 1.00 0.00 H HETATM 141 H14 UNL 1 0.146 2.900 -10.074 1.00 0.00 H HETATM 142 H15 UNL 1 0.138 4.254 -11.236 1.00 0.00 H HETATM 143 H16 UNL 1 0.752 1.326 -11.792 1.00 0.00 H HETATM 144 H17 UNL 1 0.798 2.612 -13.080 1.00 0.00 H HETATM 145 H18 UNL 1 3.085 2.385 -12.382 1.00 0.00 H HETATM 146 H19 UNL 1 2.405 3.922 -11.728 1.00 0.00 H HETATM 147 H20 UNL 1 2.752 1.394 -10.015 1.00 0.00 H HETATM 148 H21 UNL 1 2.179 3.013 -9.489 1.00 0.00 H HETATM 149 H22 UNL 1 4.113 4.107 -10.459 1.00 0.00 H HETATM 150 H23 UNL 1 4.745 2.498 -11.013 1.00 0.00 H HETATM 151 H24 UNL 1 5.974 3.379 -9.101 1.00 0.00 H HETATM 152 H25 UNL 1 4.487 3.442 -8.062 1.00 0.00 H HETATM 153 H26 UNL 1 4.231 0.945 -8.377 1.00 0.00 H HETATM 154 H27 UNL 1 5.838 0.974 -9.262 1.00 0.00 H HETATM 155 H28 UNL 1 6.949 1.933 -7.295 1.00 0.00 H HETATM 156 H29 UNL 1 6.427 0.938 -5.275 1.00 0.00 H HETATM 157 H30 UNL 1 3.904 -0.207 -6.668 1.00 0.00 H HETATM 158 H31 UNL 1 5.700 -1.433 -5.638 1.00 0.00 H HETATM 159 H32 UNL 1 4.342 1.286 -3.988 1.00 0.00 H HETATM 160 H33 UNL 1 3.353 -0.832 -3.568 1.00 0.00 H HETATM 161 H34 UNL 1 2.423 0.613 -3.078 1.00 0.00 H HETATM 162 H35 UNL 1 1.460 -1.280 -2.636 1.00 0.00 H HETATM 163 H36 UNL 1 1.821 -3.479 -2.307 1.00 0.00 H HETATM 164 H37 UNL 1 1.900 -5.202 -4.117 1.00 0.00 H HETATM 165 H38 UNL 1 0.790 -5.766 -2.780 1.00 0.00 H HETATM 166 H39 UNL 1 0.244 -4.911 -5.404 1.00 0.00 H HETATM 167 H40 UNL 1 -0.810 -4.348 -2.208 1.00 0.00 H HETATM 168 H41 UNL 1 -0.491 -4.631 -0.544 1.00 0.00 H HETATM 169 H42 UNL 1 -2.401 -3.160 2.434 1.00 0.00 H HETATM 170 H43 UNL 1 -3.349 -0.992 1.807 1.00 0.00 H HETATM 171 H44 UNL 1 -2.622 -1.097 0.189 1.00 0.00 H HETATM 172 H45 UNL 1 -4.629 -2.093 0.126 1.00 0.00 H HETATM 173 H46 UNL 1 -0.857 -1.731 3.274 1.00 0.00 H HETATM 174 H47 UNL 1 -0.110 0.015 3.467 1.00 0.00 H HETATM 175 H48 UNL 1 -0.772 0.113 4.926 1.00 0.00 H HETATM 176 H49 UNL 1 -2.163 1.064 6.677 1.00 0.00 H HETATM 177 H50 UNL 1 -2.803 -0.389 5.921 1.00 0.00 H HETATM 178 H51 UNL 1 -4.077 1.824 6.405 1.00 0.00 H HETATM 179 H52 UNL 1 0.082 2.226 5.187 1.00 0.00 H HETATM 180 H53 UNL 1 -1.281 3.958 5.558 1.00 0.00 H HETATM 181 H54 UNL 1 -0.450 3.736 3.310 1.00 0.00 H HETATM 182 H55 UNL 1 -1.813 4.959 3.119 1.00 0.00 H HETATM 183 H56 UNL 1 -5.266 5.187 4.821 1.00 0.00 H HETATM 184 H57 UNL 1 -5.377 2.853 2.849 1.00 0.00 H HETATM 185 H58 UNL 1 -5.777 2.985 4.617 1.00 0.00 H HETATM 186 H59 UNL 1 -7.645 3.096 3.571 1.00 0.00 H HETATM 187 H60 UNL 1 -4.917 6.822 3.353 1.00 0.00 H HETATM 188 H61 UNL 1 -7.029 6.252 3.031 1.00 0.00 H HETATM 189 H62 UNL 1 -3.583 6.697 1.576 1.00 0.00 H HETATM 190 H63 UNL 1 -5.803 6.188 0.637 1.00 0.00 H HETATM 191 H64 UNL 1 -3.837 3.642 1.263 1.00 0.00 H HETATM 192 H65 UNL 1 -2.128 5.783 0.725 1.00 0.00 H HETATM 193 H66 UNL 1 -1.122 2.079 1.348 1.00 0.00 H HETATM 194 H67 UNL 1 0.842 3.224 1.380 1.00 0.00 H HETATM 195 H68 UNL 1 1.044 1.609 0.716 1.00 0.00 H HETATM 196 H69 UNL 1 3.411 3.331 1.569 1.00 0.00 H HETATM 197 H70 UNL 1 4.203 2.147 2.739 1.00 0.00 H HETATM 198 H71 UNL 1 3.611 1.574 1.159 1.00 0.00 H HETATM 199 H72 UNL 1 0.642 -3.292 2.905 1.00 0.00 H HETATM 200 H73 UNL 1 0.814 -2.583 5.665 1.00 0.00 H HETATM 201 H74 UNL 1 4.026 -0.425 3.387 1.00 0.00 H HETATM 202 H75 UNL 1 3.788 -0.701 1.681 1.00 0.00 H HETATM 203 H76 UNL 1 6.035 -1.341 2.728 1.00 0.00 H HETATM 204 H77 UNL 1 5.998 -1.926 0.676 1.00 0.00 H HETATM 205 H78 UNL 1 6.117 -3.852 2.681 1.00 0.00 H HETATM 206 H79 UNL 1 5.710 -2.655 5.382 1.00 0.00 H HETATM 207 H80 UNL 1 9.446 -2.726 5.353 1.00 0.00 H HETATM 208 H81 UNL 1 8.175 -1.642 5.922 1.00 0.00 H HETATM 209 H82 UNL 1 8.112 -3.357 6.419 1.00 0.00 H HETATM 210 H83 UNL 1 4.338 -4.854 2.462 1.00 0.00 H HETATM 211 H84 UNL 1 3.133 -5.928 3.733 1.00 0.00 H HETATM 212 H85 UNL 1 1.680 -5.055 4.908 1.00 0.00 H HETATM 213 H86 UNL 1 4.072 -6.796 5.567 1.00 0.00 H HETATM 214 H87 UNL 1 6.166 -7.236 4.969 1.00 0.00 H HETATM 215 H88 UNL 1 6.548 -5.681 4.239 1.00 0.00 H HETATM 216 H89 UNL 1 5.878 -7.614 2.878 1.00 0.00 H HETATM 217 H90 UNL 1 5.750 -8.264 9.270 1.00 0.00 H HETATM 218 H91 UNL 1 2.365 -5.594 7.473 1.00 0.00 H HETATM 219 H92 UNL 1 3.111 -7.175 7.693 1.00 0.00 H HETATM 220 H93 UNL 1 3.515 -6.682 10.067 1.00 0.00 H HETATM 221 H94 UNL 1 1.003 -5.513 9.593 1.00 0.00 H HETATM 222 H95 UNL 1 2.714 -3.890 9.103 1.00 0.00 H HETATM 223 H96 UNL 1 3.017 -4.853 11.970 1.00 0.00 H HETATM 224 H97 UNL 1 0.720 -3.743 13.230 1.00 0.00 H HETATM 225 H98 UNL 1 0.569 -2.008 12.746 1.00 0.00 H HETATM 226 H99 UNL 1 2.099 -2.643 13.498 1.00 0.00 H HETATM 227 HA0 UNL 1 5.170 -5.309 10.229 1.00 0.00 H HETATM 228 HA1 UNL 1 4.621 -3.152 11.411 1.00 0.00 H HETATM 229 HA2 UNL 1 4.240 -2.256 8.747 1.00 0.00 H HETATM 230 HA3 UNL 1 6.967 -3.714 11.005 1.00 0.00 H HETATM 231 HA4 UNL 1 6.062 -1.024 11.003 1.00 0.00 H HETATM 232 HA5 UNL 1 8.320 -2.744 9.362 1.00 0.00 H HETATM 233 HA6 UNL 1 7.120 -3.771 8.532 1.00 0.00 H HETATM 234 HA7 UNL 1 7.489 -1.017 8.509 1.00 0.00 H HETATM 235 HA8 UNL 1 1.666 -3.194 0.229 1.00 0.00 H HETATM 236 HA9 UNL 1 1.498 -5.352 0.688 1.00 0.00 H HETATM 237 HB0 UNL 1 -2.080 -2.114 -2.581 1.00 0.00 H HETATM 238 HB1 UNL 1 -1.463 -2.632 -5.103 1.00 0.00 H HETATM 239 HB2 UNL 1 -0.822 -0.982 -4.672 1.00 0.00 H HETATM 240 HB3 UNL 1 -1.493 0.464 -3.353 1.00 0.00 H HETATM 241 HB4 UNL 1 3.717 2.471 -6.145 1.00 0.00 H HETATM 242 HB5 UNL 1 2.112 3.898 -6.846 1.00 0.00 H HETATM 243 HB6 UNL 1 1.774 4.718 -5.231 1.00 0.00 H HETATM 244 HB7 UNL 1 -0.333 3.361 -7.010 1.00 0.00 H HETATM 245 HB8 UNL 1 -0.562 3.918 -5.316 1.00 0.00 H HETATM 246 HB9 UNL 1 0.601 5.524 -7.665 1.00 0.00 H HETATM 247 HC0 UNL 1 0.178 6.225 -6.083 1.00 0.00 H HETATM 248 HC1 UNL 1 -1.478 6.803 -7.665 1.00 0.00 H HETATM 249 HC2 UNL 1 -1.635 5.117 -8.232 1.00 0.00 H HETATM 250 HC3 UNL 1 -3.519 5.980 -6.869 1.00 0.00 H HETATM 251 HC4 UNL 1 -2.851 4.506 -6.186 1.00 0.00 H HETATM 252 HC5 UNL 1 -1.623 6.088 -4.443 1.00 0.00 H HETATM 253 HC6 UNL 1 -2.396 7.422 -5.315 1.00 0.00 H HETATM 254 HC7 UNL 1 -4.666 6.490 -4.706 1.00 0.00 H HETATM 255 HC8 UNL 1 -3.613 6.662 -3.246 1.00 0.00 H HETATM 256 HC9 UNL 1 -2.988 4.384 -3.324 1.00 0.00 H HETATM 257 HD0 UNL 1 -4.030 4.041 -4.791 1.00 0.00 H HETATM 258 HD1 UNL 1 -4.979 5.000 -2.104 1.00 0.00 H HETATM 259 HD2 UNL 1 -6.032 4.891 -3.520 1.00 0.00 H HETATM 260 HD3 UNL 1 -5.417 2.375 -3.653 1.00 0.00 H HETATM 261 HD4 UNL 1 -4.446 2.587 -2.184 1.00 0.00 H HETATM 262 HD5 UNL 1 -6.617 3.371 -1.017 1.00 0.00 H HETATM 263 HD6 UNL 1 -7.446 3.119 -2.584 1.00 0.00 H HETATM 264 HD7 UNL 1 -5.932 0.868 -1.115 1.00 0.00 H HETATM 265 HD8 UNL 1 -6.906 0.807 -2.653 1.00 0.00 H HETATM 266 HD9 UNL 1 -7.966 1.571 0.089 1.00 0.00 H HETATM 267 HE0 UNL 1 -8.960 1.460 -1.377 1.00 0.00 H HETATM 268 HE1 UNL 1 -7.580 -0.884 0.059 1.00 0.00 H HETATM 269 HE2 UNL 1 -9.315 -0.470 -0.100 1.00 0.00 H HETATM 270 HE3 UNL 1 -7.499 -1.206 -2.479 1.00 0.00 H HETATM 271 HE4 UNL 1 -9.262 -0.885 -2.491 1.00 0.00 H HETATM 272 HE5 UNL 1 -9.678 -2.781 -1.001 1.00 0.00 H HETATM 273 HE6 UNL 1 -7.906 -3.119 -0.881 1.00 0.00 H HETATM 274 HE7 UNL 1 -8.301 -4.497 -2.634 1.00 0.00 H HETATM 275 HE8 UNL 1 -9.853 -3.737 -3.035 1.00 0.00 H HETATM 276 HE9 UNL 1 -8.356 -3.015 -3.667 1.00 0.00 H CONECT 1 2 128 129 130 CONECT 2 3 131 132 CONECT 3 4 133 134 CONECT 4 5 135 136 CONECT 5 6 137 138 CONECT 6 7 139 140 CONECT 7 8 141 142 CONECT 8 9 143 144 CONECT 9 10 145 146 CONECT 10 11 147 148 CONECT 11 12 149 150 CONECT 12 13 151 152 CONECT 13 14 153 154 CONECT 14 15 15 155 CONECT 15 16 156 CONECT 16 17 18 157 CONECT 17 158 CONECT 18 19 108 159 CONECT 19 20 160 161 CONECT 20 21 CONECT 21 22 106 162 CONECT 22 23 CONECT 23 24 26 163 CONECT 24 25 164 165 CONECT 25 166 CONECT 26 27 104 167 CONECT 27 28 CONECT 28 29 102 168 CONECT 29 30 CONECT 30 31 33 169 CONECT 31 32 170 171 CONECT 32 172 CONECT 33 34 60 173 CONECT 34 35 CONECT 35 36 55 174 CONECT 36 37 CONECT 37 38 40 175 CONECT 38 39 176 177 CONECT 39 178 CONECT 40 41 42 179 CONECT 41 180 CONECT 42 43 55 181 CONECT 43 44 CONECT 44 45 53 182 CONECT 45 46 CONECT 46 47 49 183 CONECT 47 48 184 185 CONECT 48 186 CONECT 49 50 51 187 CONECT 50 188 CONECT 51 52 53 189 CONECT 52 190 CONECT 53 54 191 CONECT 54 192 CONECT 55 56 193 CONECT 56 57 194 195 CONECT 57 58 59 59 CONECT 58 196 197 198 CONECT 60 61 102 199 CONECT 61 62 CONECT 62 63 66 101 CONECT 63 64 64 65 CONECT 65 200 CONECT 66 67 201 202 CONECT 67 68 69 203 CONECT 68 204 CONECT 69 70 74 205 CONECT 70 71 206 CONECT 71 72 73 73 CONECT 72 207 208 209 CONECT 74 75 101 210 CONECT 75 76 77 211 CONECT 76 212 CONECT 77 78 80 213 CONECT 78 79 214 215 CONECT 79 216 CONECT 80 81 CONECT 81 82 85 100 CONECT 82 83 83 84 CONECT 84 217 CONECT 85 86 218 219 CONECT 86 87 88 220 CONECT 87 221 CONECT 88 89 93 222 CONECT 89 90 223 CONECT 90 91 92 92 CONECT 91 224 225 226 CONECT 93 94 100 227 CONECT 94 95 96 228 CONECT 95 229 CONECT 96 97 98 230 CONECT 97 231 CONECT 98 99 232 233 CONECT 99 234 CONECT 102 103 235 CONECT 103 236 CONECT 104 105 106 237 CONECT 105 238 CONECT 106 107 239 CONECT 107 240 CONECT 108 109 241 CONECT 109 110 110 111 CONECT 111 112 242 243 CONECT 112 113 244 245 CONECT 113 114 246 247 CONECT 114 115 248 249 CONECT 115 116 250 251 CONECT 116 117 252 253 CONECT 117 118 254 255 CONECT 118 119 256 257 CONECT 119 120 258 259 CONECT 120 121 260 261 CONECT 121 122 262 263 CONECT 122 123 264 265 CONECT 123 124 266 267 CONECT 124 125 268 269 CONECT 125 126 270 271 CONECT 126 127 272 273 CONECT 127 274 275 276 END SMILES for HMDB0011825 (Ganglioside GD1b (d18:1/18:0))[H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O INCHI for HMDB0011825 (Ganglioside GD1b (d18:1/18:0))InChI=1S/C85H149N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(102)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-70(110)68(108)73(58(43-93)119-79)122-81-71(111)77(74(59(44-94)120-81)123-78-49(36-46(3)95)72(65(105)56(41-91)117-78)121-80-69(109)67(107)64(104)55(40-90)118-80)127-85(83(114)115)38-53(100)62(87-48(5)97)76(126-85)66(106)57(42-92)124-84(82(112)113)37-52(99)61(86-47(4)96)75(125-84)63(103)54(101)39-89/h32,34,49-59,61-81,89-94,98-101,103-111H,6-31,33,35-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/t49-,50+,51-,52+,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-,80+,81+,84-,85+/m1/s1 3D Structure for HMDB0011825 (Ganglioside GD1b (d18:1/18:0)) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C85H149N3O39 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1837.0893 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1835.976822041 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,4S,5R)-6-[(1S,2R)-2-{[(2S,4S,5R)-2-carboxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy}-1,3-dihydroxypropyl]-2-{[(2S,3R,4R,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxy}-5-acetamido-4-hydroxyoxane-2-carboxylic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]([H])(CO)[C@@]([H])(O)C1O[C@@](C[C@]([H])(O)[C@@]1([H])NC(C)=O)(O[C@]1([H])[C@@]([H])(O)[C@]([H])(O[C@]2([H])[C@@]([H])(CO)O[C@@]([H])(OC[C@]([H])(NC(=O)CCCCCCCCCCCCCCCCC)[C@]([H])(O)C=CCCCCCCCCCCCCC)[C@]([H])(O)[C@@]2([H])O)O[C@]([H])(CO)[C@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]1([H])CC(C)=O)C(O)=O)C(O)=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C85H149N3O39/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-60(102)88-50(51(98)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)45-116-79-70(110)68(108)73(58(43-93)119-79)122-81-71(111)77(74(59(44-94)120-81)123-78-49(36-46(3)95)72(65(105)56(41-91)117-78)121-80-69(109)67(107)64(104)55(40-90)118-80)127-85(83(114)115)38-53(100)62(87-48(5)97)76(126-85)66(106)57(42-92)124-84(82(112)113)37-52(99)61(86-47(4)96)75(125-84)63(103)54(101)39-89/h32,34,49-59,61-81,89-94,98-101,103-111H,6-31,33,35-45H2,1-5H3,(H,86,96)(H,87,97)(H,88,102)(H,112,113)(H,114,115)/t49-,50+,51-,52+,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-,80+,81+,84-,85+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NQLDTTCWDNHHFF-ICRDSFMPSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as gangliosides. These are lipid molecules composed of a glycosphingolipid (ceramide and saccharide) with one or more sialic acids linked on the sugar chain. They are usually oligoglycosylceramides derived from lactosylceramide and containing a sialic acid residue such as N-acetylneuraminic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Gangliosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB028494 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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Only showing the first 10 proteins. There are 41 proteins in total.
Enzymes
- 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 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
- General function:
- Involved in biosynthetic process
- Specific function:
- Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
- Gene Name:
- PIGA
- Uniprot ID:
- P37287
- Molecular weight:
- 54126.065
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- 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:
- PIGH
- Uniprot ID:
- Q14442
- Molecular weight:
- 21080.415
- General function:
- Involved in phosphatidylinositol N-acetylglucosaminyltr
- 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:
- PIGP
- Uniprot ID:
- P57054
- Molecular weight:
- 18089.055
- 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:
- PIGC
- Uniprot ID:
- Q92535
- Molecular weight:
- 33582.18
- General function:
- Involved in sphingolipid activator protein activity
- Specific function:
- Binds gangliosides and stimulates ganglioside GM2 degradation. It stimulates only the breakdown of ganglioside GM2 and glycolipid GA2 by beta-hexosaminidase A. It extracts single GM2 molecules from membranes and presents them in soluble form to beta-hexosaminidase A for cleavage of N-acetyl-D-galactosamine and conversion to GM3
- Gene Name:
- GM2A
- Uniprot ID:
- P17900
- Molecular weight:
- 20838.1
- General function:
- Involved in immune response
- Specific function:
- T-cell surface glycoprotein CD1e, soluble is required for the presentation of glycolipid antigens on the cell surface. The membrane-associated form is not active
- Gene Name:
- CD1E
- Uniprot ID:
- P15812
- Molecular weight:
- 43626.1
- General function:
- Involved in cholesterol binding
- Specific function:
- May be involved in the regulation of the lipid composition of sperm membranes during the maturation in the epididymis
- Gene Name:
- NPC2
- Uniprot ID:
- P61916
- Molecular weight:
- 16570.1
Only showing the first 10 proteins. There are 41 proteins in total.