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Showing metabocard for Lacto-N-decaose (HMDB0006650)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2007-05-28 15:01:31 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:44:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0006650 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lacto-N-decaose | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lacto-N-decaose is an oligosaccharide characterized in breast milk. Oligosaccharides in human milk represent a group of bioactive molecules that have evolved to be an abundant and diverse component of human milk, even though they have no direct nutritive value to the infant. A recent hypothesis proposes that they could be substrates for the development of the intestinal microflora and the mucosal immune system. (PMID: 15629115 , 11787695 , 14530096 , 17002410 ). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0006650 (Lacto-N-decaose)
HMBD06650.mol
Mrv0541 02231220472D
122131 0 0 0 0 999 V2000
-7.6457 -4.6512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2318 -5.3680 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4040 -5.3680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9901 -4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4040 -3.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.2318 2.5029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6457 3.2198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.9915 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4040 1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3629 0.5082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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3.5912 2.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1 9 1 1 0 0 0
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42 43 1 0 0 0 0
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42 46 1 1 0 0 0
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43 48 1 0 0 0 0
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48 50 1 0 0 0 0
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51 52 1 0 0 0 0
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53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 50 1 0 0 0 0
52 56 1 6 0 0 0
53 57 1 6 0 0 0
54 58 1 6 0 0 0
55 59 1 1 0 0 0
56 60 1 0 0 0 0
37 61 1 1 0 0 0
33 62 1 1 0 0 0
61 63 1 0 0 0 0
35 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
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78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 75 1 0 0 0 0
76 81 1 1 0 0 0
80 82 1 1 0 0 0
77 83 1 6 0 0 0
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84 85 1 0 0 0 0
85 86 1 0 0 0 0
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89 94 1 0 0 0 0
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98 99 1 0 0 0 0
99100 1 0 0 0 0
100 95 1 0 0 0 0
100101 1 6 0 0 0
98102 1 1 0 0 0
99103 1 1 0 0 0
97104 1 1 0 0 0
104105 1 0 0 0 0
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90111 1 1 0 0 0
14115 1 6 0 0 0
34119 1 6 0 0 0
107109 1 0 0 0 0
108109 2 0 0 0 0
109110 1 0 0 0 0
111113 1 0 0 0 0
112113 2 0 0 0 0
113114 1 0 0 0 0
115117 1 0 0 0 0
116117 2 0 0 0 0
117118 1 0 0 0 0
119121 1 0 0 0 0
120121 2 0 0 0 0
121122 1 0 0 0 0
M STY 4 1 SUP 2 SUP 3 SUP 4 SUP
M SAL 1 4 107 108 109 110
M SBL 1 1 116
M SMT 1 ^NHAc
M SAL 2 4 111 112 113 114
M SBL 2 1 117
M SMT 2 NHAc
M SAL 3 4 115 116 117 118
M SBL 3 1 118
M SMT 3 NHAc
M SAL 4 4 119 120 121 122
M SBL 4 1 119
M SMT 4 NHAc
M END
3D MOL for HMDB0006650 (Lacto-N-decaose)HMDB0006650
RDKit 3D
Lacto-N-decaose
290299 0 0 0 0 0 0 0 0999 V2000
-0.7193 -6.6617 2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 -6.8327 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1660 0.9466 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6470 1.3112 3.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0459 1.2941 3.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5011 0.0913 4.1401 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5490 -0.2166 5.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6220 0.8851 3.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0481 0.6340 4.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2261 2.3270 3.7367 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8043 2.9995 2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7131 2.5364 3.7571 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.3038 2.7214 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9151 6.0738 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3739 -5.9878 -1.8419 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7576 -4.0424 -1.4709 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.6972 -2.2773 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 -1.0405 1.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2155 -1.0159 2.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5658 0.0044 3.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2751 0.0604 5.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6339 -0.8390 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3775 0.1690 3.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6252 -0.1106 3.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7801 0.2384 4.8949 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1307 0.0083 5.2550 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2120 -0.2325 6.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3610 -1.4427 7.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8759 1.2640 4.8940 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7952 2.2686 6.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2103 1.8398 3.6688 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2085 2.9105 3.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6032 0.7685 2.7901 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7019 0.0222 2.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9053 -1.2217 1.1425 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5097 -0.3247 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2261 -2.5569 0.9583 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5773 -3.5732 1.8890 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7073 -4.9528 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0779 -5.9585 2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5127 -5.2434 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0172 -3.0311 -2.2624 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1012 -2.1545 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3139 -3.5299 -3.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0006650 (Lacto-N-decaose)
HMBD06650.mol
Mrv0541 02231220472D
122131 0 0 0 0 999 V2000
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-1.0319 -1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4458 -1.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 -1.0716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6875 -1.7886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0333 -3.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5124 -1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2069 -1.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 -1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 -1.0741 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4472 -0.3572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0333 0.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2055 0.3597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2084 -0.3572 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6861 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2736 0.3572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 1.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 2.5054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5139 2.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9278 1.7886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5139 1.0716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2736 3.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 3.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9263 3.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7513 3.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1652 2.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9930 2.5029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4069 3.2198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9930 3.9368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1652 3.9368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4054 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2318 3.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4054 4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7527 4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2304 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0333 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 -1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4458 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 2.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2736 2.5029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6875 3.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2736 3.9368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4458 3.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0319 3.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6861 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6861 4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0333 4.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2084 4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2055 5.3681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0333 5.3681 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4472 4.6512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.0333 3.9343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2055 3.9343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2069 6.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2069 3.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4458 6.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 3.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9249 3.9343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5110 4.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9249 5.3681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7527 5.3681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1666 4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7527 3.9343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5124 6.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1652 6.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6875 6.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 4.6512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4040 3.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9901 3.2198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4040 2.5029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2318 2.5029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6457 3.2198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2318 3.9368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6443 4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6443 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4706 3.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 1.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4040 1.0741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2722 4.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3629 0.5082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -0.5021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1493 -0.2886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7326 -0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6017 3.3708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5912 2.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3882 2.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9713 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0759 -4.5002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0863 -5.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2894 -5.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7062 -5.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 -0.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1329 -1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5130 -1.5736 0.0000 C 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 1 1 0 0 0 0
6 7 1 1 0 0 0
7 8 1 0 0 0 0
1 9 1 1 0 0 0
2 10 1 1 0 0 0
4 11 1 0 0 0 0
3 12 1 6 0 0 0
11 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 13 1 0 0 0 0
18 19 1 1 0 0 0
17 20 1 1 0 0 0
20 21 1 0 0 0 0
15 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
24 29 1 6 0 0 0
28 30 1 1 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
27 38 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 40 1 0 0 0 0
42 46 1 1 0 0 0
46 47 1 0 0 0 0
43 48 1 0 0 0 0
44 49 1 1 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 50 1 0 0 0 0
52 56 1 6 0 0 0
53 57 1 6 0 0 0
54 58 1 6 0 0 0
55 59 1 1 0 0 0
56 60 1 0 0 0 0
37 61 1 1 0 0 0
33 62 1 1 0 0 0
61 63 1 0 0 0 0
35 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 66 1 0 0 0 0
67 72 1 1 0 0 0
69 73 1 6 0 0 0
70 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 75 1 0 0 0 0
76 81 1 1 0 0 0
80 82 1 1 0 0 0
77 83 1 6 0 0 0
68 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 85 1 0 0 0 0
87 91 1 6 0 0 0
88 92 1 6 0 0 0
91 93 1 0 0 0 0
89 94 1 0 0 0 0
94 95 1 0 0 0 0
95 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100 95 1 0 0 0 0
100101 1 6 0 0 0
98102 1 1 0 0 0
99103 1 1 0 0 0
97104 1 1 0 0 0
104105 1 0 0 0 0
78106 1 4 0 0 0
45107 1 6 0 0 0
90111 1 1 0 0 0
14115 1 6 0 0 0
34119 1 6 0 0 0
107109 1 0 0 0 0
108109 2 0 0 0 0
109110 1 0 0 0 0
111113 1 0 0 0 0
112113 2 0 0 0 0
113114 1 0 0 0 0
115117 1 0 0 0 0
116117 2 0 0 0 0
117118 1 0 0 0 0
119121 1 0 0 0 0
120121 2 0 0 0 0
121122 1 0 0 0 0
M STY 4 1 SUP 2 SUP 3 SUP 4 SUP
M SAL 1 4 107 108 109 110
M SBL 1 1 116
M SMT 1 ^NHAc
M SAL 2 4 111 112 113 114
M SBL 2 1 117
M SMT 2 NHAc
M SAL 3 4 115 116 117 118
M SBL 3 1 118
M SMT 3 NHAc
M SAL 4 4 119 120 121 122
M SBL 4 1 119
M SMT 4 NHAc
M END
> <DATABASE_ID>
HMDB0006650
> <DATABASE_NAME>
hmdb
> <SMILES>
CC[C@H]1OC(OC2[C@H](C)[C@@H](NC(C)=O)C(OC[C@H]3OC(OC4[C@H](C)[C@@H](NC(C)=O)C(OCC5OC(OC6[C@@H](C)OC(C)[C@H](C)[C@H]6C)[C@H](C)C(OC6O[C@H](CC)[C@H](C)C(OC7O[C@H](CC)[C@H](C)[C@H](C)[C@H]7C)[C@H]6NC(C)=O)[C@H]5C)O[C@@H]4CC)[C@H](C)C(OC4O[C@H](CC)[C@H](C)C(OC5O[C@H](CC)[C@H](C)[C@H](C)[C@H]5C)[C@H]4NC(C)=O)[C@H]3C)O[C@@H]2CC)[C@H](C)[C@@H](C)[C@H]1C
> <INCHI_IDENTIFIER>
InChI=1S/C95H168N4O23/c1-33-67-46(12)42(8)50(16)87(107-67)119-83-57(23)76(96-63(29)100)92(112-72(83)38-6)105-41-75-56(22)81(117-95-79(99-66(32)103)86(54(20)71(37-5)111-95)122-89-52(18)44(10)48(14)69(35-3)109-89)60(26)91(115-75)120-84-58(24)77(97-64(30)101)93(113-73(84)39-7)104-40-74-55(21)80(59(25)90(114-74)118-82-49(15)45(11)61(27)106-62(82)28)116-94-78(98-65(31)102)85(53(19)70(36-4)110-94)121-88-51(17)43(9)47(13)68(34-2)108-88/h42-62,67-95H,33-41H2,1-32H3,(H,96,100)(H,97,101)(H,98,102)(H,99,103)/t42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+,61?,62+,67+,68+,69+,70+,71+,72+,73+,74?,75+,76+,77+,78+,79+,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?/m0/s1
> <INCHI_KEY>
SJQVFWDWZSSQJI-RIIJGTCGSA-N
> <FORMULA>
C95H168N4O23
> <MOLECULAR_WEIGHT>
1734.3634
> <EXACT_MASS>
1733.209937702
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_AVERAGE_POLARIZABILITY>
200.67762731055717
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(3R,4R,6R)-2-{[(2S,3R,5R)-4-{[(3R,5S,6R)-3-acetamido-6-ethyl-4-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-5-methyloxan-2-yl]oxy}-6-{[(2R,4R,5R)-5-acetamido-6-{[(3R,5R)-4-{[(3R,5S,6R)-3-acetamido-6-ethyl-4-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-5-methyloxan-2-yl]oxy}-3,5-dimethyl-6-{[(2R,4R,5R)-2,4,5,6-tetramethyloxan-3-yl]oxy}oxan-2-yl]methoxy}-2-ethyl-4-methyloxan-3-yl]oxy}-3,5-dimethyloxan-2-yl]methoxy}-6-ethyl-5-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-4-methyloxan-3-yl]acetamide
> <ALOGPS_LOGP>
6.45
> <JCHEM_LOGP>
16.373291663333333
> <ALOGPS_LOGS>
-5.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.686550043654144
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.216731040336223
> <JCHEM_PKA_STRONGEST_BASIC>
0.06331194529434081
> <JCHEM_POLAR_SURFACE_AREA>
291.7699999999999
> <JCHEM_REFRACTIVITY>
456.73609999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.01e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4R,6R)-2-{[(2S,3R,5R)-4-{[(3R,5S,6R)-3-acetamido-6-ethyl-4-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-5-methyloxan-2-yl]oxy}-6-{[(2R,4R,5R)-5-acetamido-6-{[(3R,5R)-4-{[(3R,5S,6R)-3-acetamido-6-ethyl-4-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-5-methyloxan-2-yl]oxy}-3,5-dimethyl-6-{[(2R,4R,5R)-2,4,5,6-tetramethyloxan-3-yl]oxy}oxan-2-yl]methoxy}-2-ethyl-4-methyloxan-3-yl]oxy}-3,5-dimethyloxan-2-yl]methoxy}-6-ethyl-5-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-4-methyloxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0006650 (Lacto-N-decaose)HMDB0006650
RDKit 3D
Lacto-N-decaose
290299 0 0 0 0 0 0 0 0999 V2000
-0.7193 -6.6617 2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2610 -6.8327 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2121 -6.0954 0.2103 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2527 -4.7305 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4530 -4.1871 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2991 -2.8111 -0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9150 -2.2059 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 -0.7324 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6090 -0.3394 2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1660 0.9466 2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6470 1.3112 3.2590 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0459 1.2941 3.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5011 0.0913 4.1401 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5490 -0.2166 5.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7736 0.2251 4.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6220 0.8851 3.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0481 0.6340 4.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2261 2.3270 3.7367 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8043 2.9995 2.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7131 2.5364 3.7571 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3092 2.9501 5.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2010 1.8947 1.4722 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8047 2.5948 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 1.4358 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0426 2.3131 0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1522 2.7139 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1459 2.1251 0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3183 2.8479 0.0681 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3038 2.7214 1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5871 3.5025 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9264 4.1249 -0.5388 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0364 4.8059 -1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 4.9852 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3129 5.7889 -0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5650 7.1747 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 7.7468 -0.1224 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7521 9.0800 -0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9768 9.6721 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 11.1755 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 9.1974 -1.9043 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6825 8.1859 -2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6410 8.9063 -2.2922 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8573 8.7543 -3.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 7.7698 -1.5679 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6563 8.3557 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3135 4.1612 1.3336 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8729 4.7116 1.8671 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9753 5.2208 2.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 6.0738 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4724 5.1535 3.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8112 0.0125 0.6646 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6369 -0.7081 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9643 -4.7211 -1.2623 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3861 -4.9711 -1.2093 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2931 -4.3681 -2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7600 -4.6651 -2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9082 -3.5667 -2.9715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3739 -5.9878 -1.8419 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3806 -6.0227 -3.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0033 -6.2257 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1622 -5.2080 -1.6709 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1035 -5.5825 -2.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9614 -5.1040 -1.1473 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7576 -4.0424 -1.4709 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2714 -3.5380 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1291 -2.4775 -0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6972 -2.2773 1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 -1.0405 1.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2155 -1.0159 2.8617 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5658 0.0044 3.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2751 0.0604 5.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6339 -0.8390 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3775 0.1690 3.1335 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6252 -0.1106 3.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7801 0.2384 4.8949 O 0 0 0 0 0 0 0 0 0 0 0 0
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122290 1 0
M END
PDB for HMDB0006650 (Lacto-N-decaose)HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND MOLECULE: HMBD06650.mol SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 C UNK 0 -14.272 -8.682 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -13.499 -10.020 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.954 -10.020 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.182 -8.682 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -11.954 -7.344 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -13.499 -7.344 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -14.269 -6.010 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -13.499 -4.677 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -15.812 -8.682 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -14.269 -11.354 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -9.642 -8.682 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -11.184 -11.354 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -8.872 -7.349 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -7.326 -7.349 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.554 -6.010 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -7.326 -4.672 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -8.872 -4.672 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -9.644 -6.010 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -11.184 -6.010 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.642 -3.339 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.872 -2.005 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -5.014 -6.010 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -4.244 -4.677 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.699 -4.677 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.926 -3.339 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.699 -2.000 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.244 -2.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.017 -3.339 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.929 -6.010 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -6.556 -3.339 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -0.386 -3.339 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 0.384 -2.005 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.929 -2.005 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.701 -0.667 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.929 0.671 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 0.384 0.671 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.389 -0.667 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.014 -0.667 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.244 0.667 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.014 2.000 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.241 3.339 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -5.014 4.677 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.559 4.677 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.332 3.339 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.559 2.000 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.244 6.010 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.014 7.344 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -7.329 6.010 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -8.872 3.339 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.869 6.010 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -9.642 4.672 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -11.187 4.672 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -11.960 6.010 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -11.187 7.349 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.642 7.349 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -11.957 3.339 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -13.499 6.010 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.957 8.682 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.872 8.682 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -13.497 3.339 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.929 -0.667 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 2.699 -3.339 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.699 0.667 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 2.699 2.005 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 1.929 3.339 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 2.699 4.672 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 4.244 4.672 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 5.017 6.010 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 4.244 7.349 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.699 7.349 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 1.926 6.010 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 5.014 3.339 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 5.014 8.682 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 1.929 8.682 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 0.389 8.682 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -0.384 10.020 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.929 10.020 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -2.701 8.682 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -1.929 7.344 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -0.384 7.344 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 0.386 11.354 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 0.386 6.010 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -2.699 11.354 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 6.556 6.010 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 7.326 7.344 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 6.554 8.682 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 7.326 10.020 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 8.872 10.020 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 9.644 8.682 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 8.872 7.344 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 6.556 11.354 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 9.642 11.354 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 5.017 11.354 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 11.184 8.682 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 11.954 7.349 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 11.182 6.010 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 11.954 4.672 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 13.499 4.672 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 14.272 6.010 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 13.499 7.349 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 14.269 8.682 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 14.269 3.339 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 15.812 6.010 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 11.184 3.339 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 11.954 2.005 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -4.241 8.682 0.000 0.00 0.00 C+0 HETATM 107 N ^NHAc 1 -6.277 0.949 0.000 0.00 0.00 N+0 HETATM 108 O ^NHAc 1 -4.391 -0.937 0.000 0.00 0.00 O+0 HETATM 109 C ^NHAc 1 -5.879 -0.539 0.000 0.00 0.00 C+0 HETATM 110 C ^NHAc 1 -6.967 -1.628 0.000 0.00 0.00 C+0 HETATM 111 N NHAc 2 8.590 6.292 0.000 0.00 0.00 N+0 HETATM 112 O NHAc 2 6.704 4.407 0.000 0.00 0.00 O+0 HETATM 113 C NHAc 2 8.191 4.805 0.000 0.00 0.00 C+0 HETATM 114 C NHAc 2 9.280 3.716 0.000 0.00 0.00 C+0 HETATM 115 N NHAc 3 -7.608 -8.400 0.000 0.00 0.00 N+0 HETATM 116 O NHAc 3 -9.495 -10.286 0.000 0.00 0.00 O+0 HETATM 117 C NHAc 3 -8.007 -9.888 0.000 0.00 0.00 C+0 HETATM 118 C NHAc 3 -6.918 -10.977 0.000 0.00 0.00 C+0 HETATM 119 N NHAc 4 2.805 -1.052 0.000 0.00 0.00 N+0 HETATM 120 O NHAc 4 2.115 -3.628 0.000 0.00 0.00 O+0 HETATM 121 C NHAc 4 3.203 -2.539 0.000 0.00 0.00 C+0 HETATM 122 C NHAc 4 4.691 -2.938 0.000 0.00 0.00 C+0 CONECT 1 2 6 9 CONECT 2 1 3 10 CONECT 3 2 4 12 CONECT 4 3 5 11 CONECT 5 4 6 CONECT 6 5 1 7 CONECT 7 6 8 CONECT 8 7 CONECT 9 1 CONECT 10 2 CONECT 11 4 13 CONECT 12 3 CONECT 13 11 14 18 CONECT 14 13 15 115 CONECT 15 14 16 22 CONECT 16 15 17 CONECT 17 16 18 20 CONECT 18 17 13 19 CONECT 19 18 CONECT 20 17 21 CONECT 21 20 CONECT 22 15 23 CONECT 23 22 24 28 CONECT 24 23 25 29 CONECT 25 24 26 31 CONECT 26 25 27 CONECT 27 26 28 38 CONECT 28 27 23 30 CONECT 29 24 CONECT 30 28 CONECT 31 25 32 CONECT 32 31 33 37 CONECT 33 32 34 62 CONECT 34 33 35 119 CONECT 35 34 36 64 CONECT 36 35 37 CONECT 37 36 32 61 CONECT 38 27 39 CONECT 39 38 40 CONECT 40 39 41 45 CONECT 41 40 42 CONECT 42 41 43 46 CONECT 43 42 44 48 CONECT 44 43 45 49 CONECT 45 44 40 107 CONECT 46 42 47 CONECT 47 46 CONECT 48 43 50 CONECT 49 44 CONECT 50 48 51 55 CONECT 51 50 52 CONECT 52 51 53 56 CONECT 53 52 54 57 CONECT 54 53 55 58 CONECT 55 54 50 59 CONECT 56 52 60 CONECT 57 53 CONECT 58 54 CONECT 59 55 CONECT 60 56 CONECT 61 37 63 CONECT 62 33 CONECT 63 61 CONECT 64 35 65 CONECT 65 64 66 CONECT 66 65 67 71 CONECT 67 66 68 72 CONECT 68 67 69 84 CONECT 69 68 70 73 CONECT 70 69 71 74 CONECT 71 70 66 CONECT 72 67 CONECT 73 69 CONECT 74 70 75 CONECT 75 74 76 80 CONECT 76 75 77 81 CONECT 77 76 78 83 CONECT 78 77 79 106 CONECT 79 78 80 CONECT 80 79 75 82 CONECT 81 76 CONECT 82 80 CONECT 83 77 CONECT 84 68 85 CONECT 85 84 86 90 CONECT 86 85 87 CONECT 87 86 88 91 CONECT 88 87 89 92 CONECT 89 88 90 94 CONECT 90 89 85 111 CONECT 91 87 93 CONECT 92 88 CONECT 93 91 CONECT 94 89 95 CONECT 95 94 96 100 CONECT 96 95 97 CONECT 97 96 98 104 CONECT 98 97 99 102 CONECT 99 98 100 103 CONECT 100 99 95 101 CONECT 101 100 CONECT 102 98 CONECT 103 99 CONECT 104 97 105 CONECT 105 104 CONECT 106 78 CONECT 107 109 45 CONECT 108 109 CONECT 109 107 108 110 CONECT 110 109 CONECT 111 113 90 CONECT 112 113 CONECT 113 111 112 114 CONECT 114 113 CONECT 115 117 14 CONECT 116 117 CONECT 117 115 116 118 CONECT 118 117 CONECT 119 121 34 CONECT 120 121 CONECT 121 119 120 122 CONECT 122 121 MASTER 0 0 0 0 0 0 0 0 122 0 262 0 END 3D PDB for HMDB0006650 (Lacto-N-decaose)COMPND HMDB0006650 HETATM 1 C1 UNL 1 -0.719 -6.662 2.512 1.00 0.00 C HETATM 2 C2 UNL 1 -0.261 -6.833 1.055 1.00 0.00 C HETATM 3 C3 UNL 1 -1.212 -6.095 0.210 1.00 0.00 C HETATM 4 O1 UNL 1 -1.253 -4.730 0.456 1.00 0.00 O HETATM 5 C4 UNL 1 -2.453 -4.187 -0.008 1.00 0.00 C HETATM 6 O2 UNL 1 -2.299 -2.811 -0.087 1.00 0.00 O HETATM 7 C5 UNL 1 -2.915 -2.206 0.992 1.00 0.00 C HETATM 8 C6 UNL 1 -3.033 -0.732 0.967 1.00 0.00 C HETATM 9 O3 UNL 1 -3.609 -0.339 2.198 1.00 0.00 O HETATM 10 C7 UNL 1 -4.166 0.947 2.017 1.00 0.00 C HETATM 11 O4 UNL 1 -4.647 1.311 3.259 1.00 0.00 O HETATM 12 C8 UNL 1 -6.046 1.294 3.295 1.00 0.00 C HETATM 13 C9 UNL 1 -6.501 0.091 4.140 1.00 0.00 C HETATM 14 C10 UNL 1 -5.549 -0.217 5.242 1.00 0.00 C HETATM 15 O5 UNL 1 -7.774 0.225 4.623 1.00 0.00 O HETATM 16 C11 UNL 1 -8.622 0.885 3.736 1.00 0.00 C HETATM 17 C12 UNL 1 -10.048 0.634 4.182 1.00 0.00 C HETATM 18 C13 UNL 1 -8.226 2.327 3.737 1.00 0.00 C HETATM 19 C14 UNL 1 -8.804 3.000 2.493 1.00 0.00 C HETATM 20 C15 UNL 1 -6.713 2.536 3.757 1.00 0.00 C HETATM 21 C16 UNL 1 -6.309 2.950 5.151 1.00 0.00 C HETATM 22 C17 UNL 1 -3.201 1.895 1.472 1.00 0.00 C HETATM 23 C18 UNL 1 -3.805 2.595 0.264 1.00 0.00 C HETATM 24 C19 UNL 1 -1.803 1.436 1.214 1.00 0.00 C HETATM 25 O6 UNL 1 -1.043 2.313 0.430 1.00 0.00 O HETATM 26 C20 UNL 1 0.152 2.714 0.995 1.00 0.00 C HETATM 27 O7 UNL 1 1.146 2.125 0.282 1.00 0.00 O HETATM 28 C21 UNL 1 2.318 2.848 0.068 1.00 0.00 C HETATM 29 C22 UNL 1 3.304 2.721 1.134 1.00 0.00 C HETATM 30 C23 UNL 1 4.587 3.502 0.999 1.00 0.00 C HETATM 31 C24 UNL 1 1.926 4.125 -0.539 1.00 0.00 C HETATM 32 C25 UNL 1 3.036 4.806 -1.234 1.00 0.00 C HETATM 33 C26 UNL 1 1.019 4.985 0.321 1.00 0.00 C HETATM 34 O8 UNL 1 0.313 5.789 -0.518 1.00 0.00 O HETATM 35 C27 UNL 1 0.565 7.175 -0.418 1.00 0.00 C HETATM 36 O9 UNL 1 -0.634 7.747 -0.122 1.00 0.00 O HETATM 37 C28 UNL 1 -0.752 9.080 -0.372 1.00 0.00 C HETATM 38 C29 UNL 1 -1.977 9.672 0.216 1.00 0.00 C HETATM 39 C30 UNL 1 -2.006 11.176 -0.114 1.00 0.00 C HETATM 40 C31 UNL 1 -0.767 9.197 -1.904 1.00 0.00 C HETATM 41 C32 UNL 1 -1.682 8.186 -2.545 1.00 0.00 C HETATM 42 C33 UNL 1 0.641 8.906 -2.292 1.00 0.00 C HETATM 43 C34 UNL 1 0.857 8.754 -3.787 1.00 0.00 C HETATM 44 C35 UNL 1 1.301 7.770 -1.568 1.00 0.00 C HETATM 45 C36 UNL 1 2.656 8.356 -1.104 1.00 0.00 C HETATM 46 C37 UNL 1 0.313 4.161 1.334 1.00 0.00 C HETATM 47 N1 UNL 1 -0.873 4.712 1.867 1.00 0.00 N HETATM 48 C38 UNL 1 -1.975 5.221 2.370 1.00 0.00 C HETATM 49 C39 UNL 1 -2.915 6.074 1.451 1.00 0.00 C HETATM 50 O10 UNL 1 -2.472 5.153 3.532 1.00 0.00 O HETATM 51 C40 UNL 1 -1.811 0.013 0.665 1.00 0.00 C HETATM 52 C41 UNL 1 -0.637 -0.708 1.317 1.00 0.00 C HETATM 53 C42 UNL 1 -2.964 -4.721 -1.262 1.00 0.00 C HETATM 54 N2 UNL 1 -4.386 -4.971 -1.209 1.00 0.00 N HETATM 55 C43 UNL 1 -5.293 -4.368 -2.099 1.00 0.00 C HETATM 56 C44 UNL 1 -6.760 -4.665 -2.036 1.00 0.00 C HETATM 57 O11 UNL 1 -4.908 -3.567 -2.972 1.00 0.00 O HETATM 58 C45 UNL 1 -2.374 -5.988 -1.842 1.00 0.00 C HETATM 59 C46 UNL 1 -2.381 -6.023 -3.324 1.00 0.00 C HETATM 60 C47 UNL 1 -1.003 -6.226 -1.307 1.00 0.00 C HETATM 61 O12 UNL 1 -0.162 -5.208 -1.671 1.00 0.00 O HETATM 62 C48 UNL 1 1.103 -5.583 -2.107 1.00 0.00 C HETATM 63 O13 UNL 1 1.961 -5.104 -1.147 1.00 0.00 O HETATM 64 C49 UNL 1 2.758 -4.042 -1.471 1.00 0.00 C HETATM 65 C50 UNL 1 3.271 -3.538 -0.113 1.00 0.00 C HETATM 66 O14 UNL 1 4.129 -2.477 -0.196 1.00 0.00 O HETATM 67 C51 UNL 1 4.697 -2.277 1.080 1.00 0.00 C HETATM 68 O15 UNL 1 4.455 -1.040 1.623 1.00 0.00 O HETATM 69 C52 UNL 1 5.216 -1.016 2.862 1.00 0.00 C HETATM 70 C53 UNL 1 4.566 0.004 3.779 1.00 0.00 C HETATM 71 C54 UNL 1 5.275 0.060 5.082 1.00 0.00 C HETATM 72 C55 UNL 1 6.634 -0.839 2.584 1.00 0.00 C HETATM 73 O16 UNL 1 7.378 0.169 3.134 1.00 0.00 O HETATM 74 C56 UNL 1 8.625 -0.111 3.552 1.00 0.00 C HETATM 75 O17 UNL 1 8.780 0.238 4.895 1.00 0.00 O HETATM 76 C57 UNL 1 10.131 0.008 5.255 1.00 0.00 C HETATM 77 C58 UNL 1 10.212 -0.232 6.763 1.00 0.00 C HETATM 78 C59 UNL 1 9.361 -1.443 7.119 1.00 0.00 C HETATM 79 C60 UNL 1 10.876 1.264 4.894 1.00 0.00 C HETATM 80 C61 UNL 1 10.795 2.269 6.026 1.00 0.00 C HETATM 81 C62 UNL 1 10.210 1.840 3.669 1.00 0.00 C HETATM 82 C63 UNL 1 9.209 2.911 3.935 1.00 0.00 C HETATM 83 C64 UNL 1 9.603 0.768 2.790 1.00 0.00 C HETATM 84 C65 UNL 1 10.702 0.022 2.108 1.00 0.00 C HETATM 85 C66 UNL 1 6.905 -1.222 1.143 1.00 0.00 C HETATM 86 C67 UNL 1 6.510 -0.325 0.069 1.00 0.00 C HETATM 87 C68 UNL 1 6.226 -2.557 0.958 1.00 0.00 C HETATM 88 N3 UNL 1 6.577 -3.573 1.889 1.00 0.00 N HETATM 89 C69 UNL 1 6.707 -4.953 1.455 1.00 0.00 C HETATM 90 C70 UNL 1 7.078 -5.959 2.469 1.00 0.00 C HETATM 91 O18 UNL 1 6.513 -5.243 0.285 1.00 0.00 O HETATM 92 C71 UNL 1 2.017 -3.031 -2.262 1.00 0.00 C HETATM 93 C72 UNL 1 1.101 -2.155 -1.433 1.00 0.00 C HETATM 94 C73 UNL 1 1.314 -3.530 -3.457 1.00 0.00 C HETATM 95 O19 UNL 1 0.002 -3.146 -3.623 1.00 0.00 O HETATM 96 C74 UNL 1 -0.219 -2.737 -4.936 1.00 0.00 C HETATM 97 O20 UNL 1 -1.036 -3.739 -5.483 1.00 0.00 O HETATM 98 C75 UNL 1 -1.395 -3.555 -6.798 1.00 0.00 C HETATM 99 C76 UNL 1 -0.249 -3.884 -7.705 1.00 0.00 C HETATM 100 C77 UNL 1 -0.549 -3.750 -9.170 1.00 0.00 C HETATM 101 C78 UNL 1 -2.080 -2.267 -7.053 1.00 0.00 C HETATM 102 C79 UNL 1 -1.446 -1.327 -8.005 1.00 0.00 C HETATM 103 C80 UNL 1 -2.299 -1.609 -5.670 1.00 0.00 C HETATM 104 O21 UNL 1 -2.981 -0.432 -5.820 1.00 0.00 O HETATM 105 C81 UNL 1 -4.250 -0.429 -5.248 1.00 0.00 C HETATM 106 O22 UNL 1 -5.234 -0.301 -6.243 1.00 0.00 O HETATM 107 C82 UNL 1 -6.439 -0.682 -5.645 1.00 0.00 C HETATM 108 C83 UNL 1 -7.364 -1.110 -6.742 1.00 0.00 C HETATM 109 C84 UNL 1 -8.721 -1.558 -6.281 1.00 0.00 C HETATM 110 C85 UNL 1 -6.953 0.424 -4.772 1.00 0.00 C HETATM 111 C86 UNL 1 -8.058 1.240 -5.366 1.00 0.00 C HETATM 112 C87 UNL 1 -5.826 1.366 -4.450 1.00 0.00 C HETATM 113 C88 UNL 1 -5.734 2.511 -5.429 1.00 0.00 C HETATM 114 C89 UNL 1 -4.488 0.678 -4.280 1.00 0.00 C HETATM 115 C90 UNL 1 -4.412 0.196 -2.839 1.00 0.00 C HETATM 116 C91 UNL 1 -0.903 -1.436 -5.105 1.00 0.00 C HETATM 117 N4 UNL 1 -0.913 -0.569 -3.981 1.00 0.00 N HETATM 118 C92 UNL 1 -0.497 0.789 -4.123 1.00 0.00 C HETATM 119 C93 UNL 1 -0.481 1.756 -3.001 1.00 0.00 C HETATM 120 O23 UNL 1 -0.120 1.205 -5.261 1.00 0.00 O HETATM 121 C94 UNL 1 1.365 -5.083 -3.469 1.00 0.00 C HETATM 122 C95 UNL 1 2.686 -5.475 -4.071 1.00 0.00 C HETATM 123 H1 UNL 1 -0.001 -6.141 3.136 1.00 0.00 H HETATM 124 H2 UNL 1 -1.755 -6.228 2.531 1.00 0.00 H HETATM 125 H3 UNL 1 -0.860 -7.684 2.973 1.00 0.00 H HETATM 126 H4 UNL 1 0.783 -6.390 1.044 1.00 0.00 H HETATM 127 H5 UNL 1 -0.231 -7.926 0.868 1.00 0.00 H HETATM 128 H6 UNL 1 -2.259 -6.500 0.441 1.00 0.00 H HETATM 129 H7 UNL 1 -3.157 -4.383 0.857 1.00 0.00 H HETATM 130 H8 UNL 1 -2.475 -2.592 1.947 1.00 0.00 H HETATM 131 H9 UNL 1 -3.954 -2.694 1.013 1.00 0.00 H HETATM 132 H10 UNL 1 -3.788 -0.502 0.143 1.00 0.00 H HETATM 133 H11 UNL 1 -5.058 0.834 1.335 1.00 0.00 H HETATM 134 H12 UNL 1 -6.462 1.044 2.269 1.00 0.00 H HETATM 135 H13 UNL 1 -6.540 -0.832 3.469 1.00 0.00 H HETATM 136 H14 UNL 1 -6.052 -0.786 6.069 1.00 0.00 H HETATM 137 H15 UNL 1 -4.725 -0.900 4.883 1.00 0.00 H HETATM 138 H16 UNL 1 -5.026 0.676 5.667 1.00 0.00 H HETATM 139 H17 UNL 1 -8.491 0.436 2.723 1.00 0.00 H HETATM 140 H18 UNL 1 -10.403 -0.362 3.784 1.00 0.00 H HETATM 141 H19 UNL 1 -10.752 1.432 3.897 1.00 0.00 H HETATM 142 H20 UNL 1 -10.134 0.520 5.290 1.00 0.00 H HETATM 143 H21 UNL 1 -8.680 2.810 4.634 1.00 0.00 H HETATM 144 H22 UNL 1 -8.977 4.072 2.704 1.00 0.00 H HETATM 145 H23 UNL 1 -8.014 2.924 1.722 1.00 0.00 H HETATM 146 H24 UNL 1 -9.742 2.517 2.157 1.00 0.00 H HETATM 147 H25 UNL 1 -6.516 3.395 3.078 1.00 0.00 H HETATM 148 H26 UNL 1 -5.224 3.066 5.160 1.00 0.00 H HETATM 149 H27 UNL 1 -6.720 3.985 5.311 1.00 0.00 H HETATM 150 H28 UNL 1 -6.746 2.328 5.937 1.00 0.00 H HETATM 151 H29 UNL 1 -3.083 2.720 2.252 1.00 0.00 H HETATM 152 H30 UNL 1 -4.713 1.986 -0.021 1.00 0.00 H HETATM 153 H31 UNL 1 -3.114 2.700 -0.567 1.00 0.00 H HETATM 154 H32 UNL 1 -4.245 3.557 0.619 1.00 0.00 H HETATM 155 H33 UNL 1 -1.273 1.355 2.178 1.00 0.00 H HETATM 156 H34 UNL 1 0.162 2.146 1.992 1.00 0.00 H HETATM 157 H35 UNL 1 2.793 2.252 -0.828 1.00 0.00 H HETATM 158 H36 UNL 1 3.599 1.596 1.165 1.00 0.00 H HETATM 159 H37 UNL 1 2.893 2.955 2.123 1.00 0.00 H HETATM 160 H38 UNL 1 4.438 4.593 1.022 1.00 0.00 H HETATM 161 H39 UNL 1 5.235 3.186 0.188 1.00 0.00 H HETATM 162 H40 UNL 1 5.218 3.329 1.942 1.00 0.00 H HETATM 163 H41 UNL 1 1.223 3.798 -1.428 1.00 0.00 H HETATM 164 H42 UNL 1 2.773 5.052 -2.324 1.00 0.00 H HETATM 165 H43 UNL 1 3.489 5.651 -0.738 1.00 0.00 H HETATM 166 H44 UNL 1 3.844 4.028 -1.399 1.00 0.00 H HETATM 167 H45 UNL 1 1.731 5.687 0.870 1.00 0.00 H HETATM 168 H46 UNL 1 1.259 7.295 0.463 1.00 0.00 H HETATM 169 H47 UNL 1 0.153 9.641 -0.033 1.00 0.00 H HETATM 170 H48 UNL 1 -2.899 9.276 -0.249 1.00 0.00 H HETATM 171 H49 UNL 1 -1.944 9.554 1.309 1.00 0.00 H HETATM 172 H50 UNL 1 -2.555 11.372 -1.060 1.00 0.00 H HETATM 173 H51 UNL 1 -0.973 11.584 -0.215 1.00 0.00 H HETATM 174 H52 UNL 1 -2.555 11.711 0.689 1.00 0.00 H HETATM 175 H53 UNL 1 -1.007 10.237 -2.219 1.00 0.00 H HETATM 176 H54 UNL 1 -2.530 7.887 -1.921 1.00 0.00 H HETATM 177 H55 UNL 1 -2.101 8.631 -3.483 1.00 0.00 H HETATM 178 H56 UNL 1 -1.081 7.324 -2.848 1.00 0.00 H HETATM 179 H57 UNL 1 1.210 9.862 -2.048 1.00 0.00 H HETATM 180 H58 UNL 1 1.963 8.958 -3.954 1.00 0.00 H HETATM 181 H59 UNL 1 0.360 9.580 -4.346 1.00 0.00 H HETATM 182 H60 UNL 1 0.659 7.756 -4.169 1.00 0.00 H HETATM 183 H61 UNL 1 1.522 7.000 -2.313 1.00 0.00 H HETATM 184 H62 UNL 1 3.372 8.429 -1.927 1.00 0.00 H HETATM 185 H63 UNL 1 2.475 9.438 -0.803 1.00 0.00 H HETATM 186 H64 UNL 1 3.010 7.881 -0.176 1.00 0.00 H HETATM 187 H65 UNL 1 1.062 4.131 2.243 1.00 0.00 H HETATM 188 H66 UNL 1 -0.638 3.942 3.013 1.00 0.00 H HETATM 189 H67 UNL 1 -2.622 7.118 1.508 1.00 0.00 H HETATM 190 H68 UNL 1 -2.862 5.708 0.425 1.00 0.00 H HETATM 191 H69 UNL 1 -3.964 5.930 1.813 1.00 0.00 H HETATM 192 H70 UNL 1 -1.655 0.065 -0.439 1.00 0.00 H HETATM 193 H71 UNL 1 -0.749 -1.794 1.361 1.00 0.00 H HETATM 194 H72 UNL 1 0.304 -0.416 0.808 1.00 0.00 H HETATM 195 H73 UNL 1 -0.496 -0.345 2.379 1.00 0.00 H HETATM 196 H74 UNL 1 -2.833 -3.945 -2.083 1.00 0.00 H HETATM 197 H75 UNL 1 -4.750 -5.621 -0.482 1.00 0.00 H HETATM 198 H76 UNL 1 -7.068 -4.938 -1.013 1.00 0.00 H HETATM 199 H77 UNL 1 -7.400 -3.862 -2.421 1.00 0.00 H HETATM 200 H78 UNL 1 -6.969 -5.565 -2.708 1.00 0.00 H HETATM 201 H79 UNL 1 -2.989 -6.862 -1.416 1.00 0.00 H HETATM 202 H80 UNL 1 -1.470 -6.427 -3.811 1.00 0.00 H HETATM 203 H81 UNL 1 -2.671 -5.059 -3.791 1.00 0.00 H HETATM 204 H82 UNL 1 -3.174 -6.772 -3.640 1.00 0.00 H HETATM 205 H83 UNL 1 -0.582 -7.238 -1.513 1.00 0.00 H HETATM 206 H84 UNL 1 1.169 -6.722 -2.140 1.00 0.00 H HETATM 207 H85 UNL 1 3.725 -4.382 -1.974 1.00 0.00 H HETATM 208 H86 UNL 1 3.797 -4.398 0.344 1.00 0.00 H HETATM 209 H87 UNL 1 2.395 -3.333 0.564 1.00 0.00 H HETATM 210 H88 UNL 1 4.275 -3.025 1.800 1.00 0.00 H HETATM 211 H89 UNL 1 4.925 -2.001 3.311 1.00 0.00 H HETATM 212 H90 UNL 1 4.479 0.995 3.277 1.00 0.00 H HETATM 213 H91 UNL 1 3.530 -0.335 3.967 1.00 0.00 H HETATM 214 H92 UNL 1 6.126 0.750 5.119 1.00 0.00 H HETATM 215 H93 UNL 1 5.664 -0.945 5.320 1.00 0.00 H HETATM 216 H94 UNL 1 4.609 0.335 5.938 1.00 0.00 H HETATM 217 H95 UNL 1 7.220 -1.720 3.046 1.00 0.00 H HETATM 218 H96 UNL 1 8.962 -1.161 3.374 1.00 0.00 H HETATM 219 H97 UNL 1 10.557 -0.864 4.731 1.00 0.00 H HETATM 220 H98 UNL 1 9.793 0.674 7.247 1.00 0.00 H HETATM 221 H99 UNL 1 11.245 -0.417 7.074 1.00 0.00 H HETATM 222 HA0 UNL 1 9.974 -2.215 7.611 1.00 0.00 H HETATM 223 HA1 UNL 1 8.515 -1.079 7.770 1.00 0.00 H HETATM 224 HA2 UNL 1 8.925 -1.912 6.208 1.00 0.00 H HETATM 225 HA3 UNL 1 11.974 1.059 4.682 1.00 0.00 H HETATM 226 HA4 UNL 1 11.338 1.961 6.933 1.00 0.00 H HETATM 227 HA5 UNL 1 9.753 2.491 6.299 1.00 0.00 H HETATM 228 HA6 UNL 1 11.276 3.242 5.713 1.00 0.00 H HETATM 229 HA7 UNL 1 11.031 2.310 3.080 1.00 0.00 H HETATM 230 HA8 UNL 1 8.469 2.641 4.713 1.00 0.00 H HETATM 231 HA9 UNL 1 9.674 3.906 4.088 1.00 0.00 H HETATM 232 HB0 UNL 1 8.597 3.044 2.985 1.00 0.00 H HETATM 233 HB1 UNL 1 9.067 1.325 1.957 1.00 0.00 H HETATM 234 HB2 UNL 1 10.396 -1.007 1.765 1.00 0.00 H HETATM 235 HB3 UNL 1 11.618 -0.127 2.725 1.00 0.00 H HETATM 236 HB4 UNL 1 11.083 0.526 1.178 1.00 0.00 H HETATM 237 HB5 UNL 1 8.009 -1.413 1.059 1.00 0.00 H HETATM 238 HB6 UNL 1 6.636 0.766 0.231 1.00 0.00 H HETATM 239 HB7 UNL 1 7.182 -0.534 -0.822 1.00 0.00 H HETATM 240 HB8 UNL 1 5.501 -0.462 -0.360 1.00 0.00 H HETATM 241 HB9 UNL 1 6.342 -2.975 -0.080 1.00 0.00 H HETATM 242 HC0 UNL 1 6.749 -3.458 2.912 1.00 0.00 H HETATM 243 HC1 UNL 1 6.636 -6.935 2.153 1.00 0.00 H HETATM 244 HC2 UNL 1 8.163 -6.136 2.582 1.00 0.00 H HETATM 245 HC3 UNL 1 6.594 -5.648 3.425 1.00 0.00 H HETATM 246 HC4 UNL 1 2.801 -2.282 -2.639 1.00 0.00 H HETATM 247 HC5 UNL 1 0.126 -2.614 -1.360 1.00 0.00 H HETATM 248 HC6 UNL 1 0.951 -1.185 -2.003 1.00 0.00 H HETATM 249 HC7 UNL 1 1.617 -1.882 -0.516 1.00 0.00 H HETATM 250 HC8 UNL 1 1.876 -3.229 -4.396 1.00 0.00 H HETATM 251 HC9 UNL 1 0.739 -2.814 -5.480 1.00 0.00 H HETATM 252 HD0 UNL 1 -2.156 -4.386 -6.990 1.00 0.00 H HETATM 253 HD1 UNL 1 -0.001 -4.956 -7.533 1.00 0.00 H HETATM 254 HD2 UNL 1 0.670 -3.308 -7.446 1.00 0.00 H HETATM 255 HD3 UNL 1 -0.051 -2.894 -9.604 1.00 0.00 H HETATM 256 HD4 UNL 1 -1.651 -3.812 -9.316 1.00 0.00 H HETATM 257 HD5 UNL 1 -0.158 -4.645 -9.746 1.00 0.00 H HETATM 258 HD6 UNL 1 -3.142 -2.424 -7.420 1.00 0.00 H HETATM 259 HD7 UNL 1 -1.852 -1.468 -9.018 1.00 0.00 H HETATM 260 HD8 UNL 1 -1.816 -0.292 -7.708 1.00 0.00 H HETATM 261 HD9 UNL 1 -0.349 -1.231 -7.956 1.00 0.00 H HETATM 262 HE0 UNL 1 -2.885 -2.308 -5.088 1.00 0.00 H HETATM 263 HE1 UNL 1 -4.450 -1.399 -4.761 1.00 0.00 H HETATM 264 HE2 UNL 1 -6.247 -1.586 -5.009 1.00 0.00 H HETATM 265 HE3 UNL 1 -7.437 -0.340 -7.557 1.00 0.00 H HETATM 266 HE4 UNL 1 -6.885 -1.997 -7.219 1.00 0.00 H HETATM 267 HE5 UNL 1 -8.937 -1.388 -5.218 1.00 0.00 H HETATM 268 HE6 UNL 1 -9.503 -1.104 -6.960 1.00 0.00 H HETATM 269 HE7 UNL 1 -8.875 -2.677 -6.420 1.00 0.00 H HETATM 270 HE8 UNL 1 -7.341 -0.006 -3.816 1.00 0.00 H HETATM 271 HE9 UNL 1 -9.077 0.967 -4.947 1.00 0.00 H HETATM 272 HF0 UNL 1 -8.083 1.241 -6.454 1.00 0.00 H HETATM 273 HF1 UNL 1 -7.945 2.323 -5.073 1.00 0.00 H HETATM 274 HF2 UNL 1 -6.065 1.817 -3.468 1.00 0.00 H HETATM 275 HF3 UNL 1 -4.672 2.632 -5.714 1.00 0.00 H HETATM 276 HF4 UNL 1 -6.058 3.461 -4.998 1.00 0.00 H HETATM 277 HF5 UNL 1 -6.335 2.338 -6.355 1.00 0.00 H HETATM 278 HF6 UNL 1 -3.729 1.488 -4.373 1.00 0.00 H HETATM 279 HF7 UNL 1 -5.255 -0.478 -2.619 1.00 0.00 H HETATM 280 HF8 UNL 1 -3.448 -0.224 -2.587 1.00 0.00 H HETATM 281 HF9 UNL 1 -4.579 1.082 -2.160 1.00 0.00 H HETATM 282 HG0 UNL 1 -0.347 -0.882 -5.934 1.00 0.00 H HETATM 283 HG1 UNL 1 -1.217 -0.873 -3.008 1.00 0.00 H HETATM 284 HG2 UNL 1 -0.642 2.787 -3.438 1.00 0.00 H HETATM 285 HG3 UNL 1 0.524 1.772 -2.564 1.00 0.00 H HETATM 286 HG4 UNL 1 -1.300 1.582 -2.281 1.00 0.00 H HETATM 287 HG5 UNL 1 0.593 -5.439 -4.211 1.00 0.00 H HETATM 288 HG6 UNL 1 2.560 -5.951 -5.078 1.00 0.00 H HETATM 289 HG7 UNL 1 3.284 -4.557 -4.278 1.00 0.00 H HETATM 290 HG8 UNL 1 3.276 -6.170 -3.470 1.00 0.00 H CONECT 1 2 123 124 125 CONECT 2 3 126 127 CONECT 3 4 60 128 CONECT 4 5 CONECT 5 6 53 129 CONECT 6 7 CONECT 7 8 130 131 CONECT 8 9 51 132 CONECT 9 10 CONECT 10 11 22 133 CONECT 11 12 CONECT 12 13 20 134 CONECT 13 14 15 135 CONECT 14 136 137 138 CONECT 15 16 CONECT 16 17 18 139 CONECT 17 140 141 142 CONECT 18 19 20 143 CONECT 19 144 145 146 CONECT 20 21 147 CONECT 21 148 149 150 CONECT 22 23 24 151 CONECT 23 152 153 154 CONECT 24 25 51 155 CONECT 25 26 CONECT 26 27 46 156 CONECT 27 28 CONECT 28 29 31 157 CONECT 29 30 158 159 CONECT 30 160 161 162 CONECT 31 32 33 163 CONECT 32 164 165 166 CONECT 33 34 46 167 CONECT 34 35 CONECT 35 36 44 168 CONECT 36 37 CONECT 37 38 40 169 CONECT 38 39 170 171 CONECT 39 172 173 174 CONECT 40 41 42 175 CONECT 41 176 177 178 CONECT 42 43 44 179 CONECT 43 180 181 182 CONECT 44 45 183 CONECT 45 184 185 186 CONECT 46 47 187 CONECT 47 48 188 CONECT 48 49 50 50 CONECT 49 189 190 191 CONECT 51 52 192 CONECT 52 193 194 195 CONECT 53 54 58 196 CONECT 54 55 197 CONECT 55 56 57 57 CONECT 56 198 199 200 CONECT 58 59 60 201 CONECT 59 202 203 204 CONECT 60 61 205 CONECT 61 62 CONECT 62 63 121 206 CONECT 63 64 CONECT 64 65 92 207 CONECT 65 66 208 209 CONECT 66 67 CONECT 67 68 87 210 CONECT 68 69 CONECT 69 70 72 211 CONECT 70 71 212 213 CONECT 71 214 215 216 CONECT 72 73 85 217 CONECT 73 74 CONECT 74 75 83 218 CONECT 75 76 CONECT 76 77 79 219 CONECT 77 78 220 221 CONECT 78 222 223 224 CONECT 79 80 81 225 CONECT 80 226 227 228 CONECT 81 82 83 229 CONECT 82 230 231 232 CONECT 83 84 233 CONECT 84 234 235 236 CONECT 85 86 87 237 CONECT 86 238 239 240 CONECT 87 88 241 CONECT 88 89 242 CONECT 89 90 91 91 CONECT 90 243 244 245 CONECT 92 93 94 246 CONECT 93 247 248 249 CONECT 94 95 121 250 CONECT 95 96 CONECT 96 97 116 251 CONECT 97 98 CONECT 98 99 101 252 CONECT 99 100 253 254 CONECT 100 255 256 257 CONECT 101 102 103 258 CONECT 102 259 260 261 CONECT 103 104 116 262 CONECT 104 105 CONECT 105 106 114 263 CONECT 106 107 CONECT 107 108 110 264 CONECT 108 109 265 266 CONECT 109 267 268 269 CONECT 110 111 112 270 CONECT 111 271 272 273 CONECT 112 113 114 274 CONECT 113 275 276 277 CONECT 114 115 278 CONECT 115 279 280 281 CONECT 116 117 282 CONECT 117 118 283 CONECT 118 119 120 120 CONECT 119 284 285 286 CONECT 121 122 287 CONECT 122 288 289 290 END SMILES for HMDB0006650 (Lacto-N-decaose)CC[C@H]1OC(OC2[C@H](C)[C@@H](NC(C)=O)C(OC[C@H]3OC(OC4[C@H](C)[C@@H](NC(C)=O)C(OCC5OC(OC6[C@@H](C)OC(C)[C@H](C)[C@H]6C)[C@H](C)C(OC6O[C@H](CC)[C@H](C)C(OC7O[C@H](CC)[C@H](C)[C@H](C)[C@H]7C)[C@H]6NC(C)=O)[C@H]5C)O[C@@H]4CC)[C@H](C)C(OC4O[C@H](CC)[C@H](C)C(OC5O[C@H](CC)[C@H](C)[C@H](C)[C@H]5C)[C@H]4NC(C)=O)[C@H]3C)O[C@@H]2CC)[C@H](C)[C@@H](C)[C@H]1C INCHI for HMDB0006650 (Lacto-N-decaose)InChI=1S/C95H168N4O23/c1-33-67-46(12)42(8)50(16)87(107-67)119-83-57(23)76(96-63(29)100)92(112-72(83)38-6)105-41-75-56(22)81(117-95-79(99-66(32)103)86(54(20)71(37-5)111-95)122-89-52(18)44(10)48(14)69(35-3)109-89)60(26)91(115-75)120-84-58(24)77(97-64(30)101)93(113-73(84)39-7)104-40-74-55(21)80(59(25)90(114-74)118-82-49(15)45(11)61(27)106-62(82)28)116-94-78(98-65(31)102)85(53(19)70(36-4)110-94)121-88-51(17)43(9)47(13)68(34-2)108-88/h42-62,67-95H,33-41H2,1-32H3,(H,96,100)(H,97,101)(H,98,102)(H,99,103)/t42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+,61?,62+,67+,68+,69+,70+,71+,72+,73+,74?,75+,76+,77+,78+,79+,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?/m0/s1 3D Structure for HMDB0006650 (Lacto-N-decaose) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C95H168N4O23 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1734.3634 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1733.209937702 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(3R,4R,6R)-2-{[(2S,3R,5R)-4-{[(3R,5S,6R)-3-acetamido-6-ethyl-4-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-5-methyloxan-2-yl]oxy}-6-{[(2R,4R,5R)-5-acetamido-6-{[(3R,5R)-4-{[(3R,5S,6R)-3-acetamido-6-ethyl-4-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-5-methyloxan-2-yl]oxy}-3,5-dimethyl-6-{[(2R,4R,5R)-2,4,5,6-tetramethyloxan-3-yl]oxy}oxan-2-yl]methoxy}-2-ethyl-4-methyloxan-3-yl]oxy}-3,5-dimethyloxan-2-yl]methoxy}-6-ethyl-5-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-4-methyloxan-3-yl]acetamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(3R,4R,6R)-2-{[(2S,3R,5R)-4-{[(3R,5S,6R)-3-acetamido-6-ethyl-4-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-5-methyloxan-2-yl]oxy}-6-{[(2R,4R,5R)-5-acetamido-6-{[(3R,5R)-4-{[(3R,5S,6R)-3-acetamido-6-ethyl-4-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-5-methyloxan-2-yl]oxy}-3,5-dimethyl-6-{[(2R,4R,5R)-2,4,5,6-tetramethyloxan-3-yl]oxy}oxan-2-yl]methoxy}-2-ethyl-4-methyloxan-3-yl]oxy}-3,5-dimethyloxan-2-yl]methoxy}-6-ethyl-5-{[(3R,4S,5R,6R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy}-4-methyloxan-3-yl]acetamide | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 87003-65-4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H]1OC(OC2[C@H](C)[C@@H](NC(C)=O)C(OC[C@H]3OC(OC4[C@H](C)[C@@H](NC(C)=O)C(OCC5OC(OC6[C@@H](C)OC(C)[C@H](C)[C@H]6C)[C@H](C)C(OC6O[C@H](CC)[C@H](C)C(OC7O[C@H](CC)[C@H](C)[C@H](C)[C@H]7C)[C@H]6NC(C)=O)[C@H]5C)O[C@@H]4CC)[C@H](C)C(OC4O[C@H](CC)[C@H](C)C(OC5O[C@H](CC)[C@H](C)[C@H](C)[C@H]5C)[C@H]4NC(C)=O)[C@H]3C)O[C@@H]2CC)[C@H](C)[C@@H](C)[C@H]1C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C95H168N4O23/c1-33-67-46(12)42(8)50(16)87(107-67)119-83-57(23)76(96-63(29)100)92(112-72(83)38-6)105-41-75-56(22)81(117-95-79(99-66(32)103)86(54(20)71(37-5)111-95)122-89-52(18)44(10)48(14)69(35-3)109-89)60(26)91(115-75)120-84-58(24)77(97-64(30)101)93(113-73(84)39-7)104-40-74-55(21)80(59(25)90(114-74)118-82-49(15)45(11)61(27)106-62(82)28)116-94-78(98-65(31)102)85(53(19)70(36-4)110-94)121-88-51(17)43(9)47(13)68(34-2)108-88/h42-62,67-95H,33-41H2,1-32H3,(H,96,100)(H,97,101)(H,98,102)(H,99,103)/t42-,43-,44-,45+,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+,61?,62+,67+,68+,69+,70+,71+,72+,73+,74?,75+,76+,77+,78+,79+,80?,81?,82?,83?,84?,85?,86?,87?,88?,89?,90?,91?,92?,93?,94?,95?/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SJQVFWDWZSSQJI-RIIJGTCGSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Monosaccharides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Biological location
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB024018 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 21427281 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53477880 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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