Showing metabocard for Disialyllacto-N-hexaose II (HMDB0006680)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2007-05-30 09:13:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-14 15:45:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0006680 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Disialyllacto-N-hexaose II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Disialyllacto-N-hexaose II is a sialylated oligosaccharide of human milk. Neutral milk oligosaccharides vary among individuals and over the course of lactation. Sialylated oligosaccharides are important components of glycoproteins and glycolipids and also occur as free oligosaccharides in several body fluids. In human milk, both free and bound sialylated oligosaccharides have potential biological activity and are known to inhibit viral infection. (PMID: 10683228 , 1778981 ). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0006680 (Disialyllacto-N-hexaose II)
Mrv0541 02231220482D
113119 0 0 0 0 999 V2000
16.4433 -10.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5866 -9.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3012 -10.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5855 -10.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7288 -9.4325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4584 -11.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5866 -7.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7762 -10.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4433 -9.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7617 -6.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0143 -11.4950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5855 -9.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7762 -9.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.6012 -12.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1262 -12.0988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.1262 -9.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6018 -13.0344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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24.2512 -14.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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25.0762 -13.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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108112 1 0 0 0 0
M END
3D MOL for HMDB0006680 (Disialyllacto-N-hexaose II)HMDB0006680
RDKit 3D
Disialyllacto-N-hexaose II
215221 0 0 0 0 0 0 0 0999 V2000
-6.6907 -3.0578 4.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3432 -2.9514 3.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2286 -3.5945 2.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2747 -2.2655 4.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 -2.1347 3.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0587 -3.0034 4.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 -3.1691 4.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7547 -4.3857 3.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6104 -4.5330 2.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7014 -5.6071 1.9411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1205 -5.8811 1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4115 -7.0132 1.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -8.1807 1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0548 -8.4465 2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4811 -7.3733 3.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9470 -8.7152 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2603 -8.9603 1.5903 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 -9.3425 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1847 -10.5720 1.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 -9.1714 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3679 -9.2803 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.3440 -5.1442 -0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 -3.6822 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 -2.5646 0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 -1.9811 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2606 -0.6045 -0.4025 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5035 -0.1100 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9546 1.1291 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1217 2.1478 -0.3341 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3282 3.3697 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5670 4.0293 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3894 3.5673 -0.9573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9045 5.2460 0.4556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2333 3.2743 1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 3.5871 2.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0209 7.8043 4.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0456 0.3582 -7.5842 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.7721 1.5464 -9.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 2.4021 -7.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 2.1053 -6.3106 N 0 0 0 0 0 0 0 0 0 0 0 0
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5.5164 2.0850 -5.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1111 3.0785 -7.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3567 4.2747 -6.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9644 6.6283 -5.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0006680 (Disialyllacto-N-hexaose II)
Mrv0541 02231220482D
113119 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
HMDB0006680
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OCC1OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C(OC2OC(COC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C(O)C(OC3OC(CO)C(O)C(OC4(CC(O)C(NC(C)=O)C(O4)C(O)C(O)CO)C(O)=O)C3O)C2NC(C)=O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C62H102N4O47/c1-16(74)63-31-20(78)5-61(59(96)97,111-50(31)36(85)23(81)8-68)101-15-30-40(89)49(109-58-46(95)53(39(88)27(12-72)103-58)113-62(60(98)99)6-21(79)32(64-17(2)75)51(112-62)37(86)24(82)9-69)34(66-19(4)77)55(105-30)110-52-41(90)29(106-57(45(52)94)107-47(25(83)10-70)35(84)22(80)7-67)14-100-54-33(65-18(3)76)42(91)48(28(13-73)104-54)108-56-44(93)43(92)38(87)26(11-71)102-56/h7,20-58,68-73,78-95H,5-6,8-15H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,96,97)(H,98,99)
> <INCHI_KEY>
DUVKOIQTTLSEBM-UHFFFAOYSA-N
> <FORMULA>
C62H102N4O47
> <MOLECULAR_WEIGHT>
1655.4719
> <EXACT_MASS>
1654.571436518
> <JCHEM_ACCEPTOR_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
155.54780018013693
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
30
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({4-[(4-{[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-acetamido-6-{[2-({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-3-hydroxyoxan-2-yl}methoxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
> <ALOGPS_LOGP>
-2.10
> <JCHEM_LOGP>
-17.803077072
> <ALOGPS_LOGS>
-1.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1663473282333494
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5642266769392608
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476930939051984
> <JCHEM_POLAR_SURFACE_AREA>
822.8100000000004
> <JCHEM_REFRACTIVITY>
342.1572999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.51e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({4-[(4-{[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-acetamido-6-{[2-({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-3-hydroxyoxan-2-yl}methoxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0006680 (Disialyllacto-N-hexaose II)HMDB0006680
RDKit 3D
Disialyllacto-N-hexaose II
215221 0 0 0 0 0 0 0 0999 V2000
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-2.7283 0.3471 7.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6118 -2.0174 8.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 0.6128 5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4519 2.0545 5.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9551 2.8845 7.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4199 1.3649 6.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1514 0.4787 7.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8093 0.4761 4.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3616 2.7004 4.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3117 5.1043 5.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9447 4.6494 4.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5637 4.5518 6.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9253 3.2147 3.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2011 2.4035 2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1928 -0.9810 3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9353 -0.6512 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 0
16 17 1 0
13 18 1 0
18 19 1 0
18 20 1 0
20 21 1 0
20 22 1 0
22 23 2 0
11 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
33 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 2 0
40 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
45 52 1 0
30 53 1 0
53 54 1 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
59 62 1 0
62 63 1 0
62 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
67 69 1 0
66 70 1 0
70 71 1 0
71 72 1 0
71 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
75 77 2 0
73 78 1 0
78 79 1 0
79 80 1 0
79 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
78 85 1 0
64 86 1 0
86 87 1 0
55 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
90 92 2 0
26 93 1 0
93 94 1 0
6 95 1 0
95 96 1 0
96 97 1 0
97 98 1 0
96 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 1 0
104105 1 0
103106 1 0
106107 1 0
106108 1 0
108109 1 0
108110 1 0
110111 1 0
99112 1 0
112113 1 0
112 5 1 0
93 9 1 0
110101 1 0
88 28 1 0
52 33 1 0
86 57 1 0
85 66 1 0
1114 1 0
1115 1 0
1116 1 0
4117 1 0
5118 1 0
6119 1 0
8120 1 0
8121 1 0
9122 1 0
11123 1 0
13124 1 0
14125 1 0
15126 1 0
16127 1 0
16128 1 0
17129 1 0
18130 1 0
19131 1 0
20132 1 0
21133 1 0
22134 1 0
24135 1 0
25136 1 0
26137 1 0
28138 1 0
30139 1 0
31140 1 0
31141 1 0
36142 1 0
37143 1 0
37144 1 0
38145 1 0
39146 1 0
40147 1 0
41148 1 0
43149 1 0
43150 1 0
43151 1 0
45152 1 0
46153 1 0
47154 1 0
48155 1 0
49156 1 0
50157 1 0
50158 1 0
51159 1 0
53160 1 0
54161 1 0
55162 1 0
57163 1 0
59164 1 0
60165 1 0
60166 1 0
61167 1 0
62168 1 0
63169 1 0
64170 1 0
69171 1 0
70172 1 0
70173 1 0
71174 1 0
72175 1 0
73176 1 0
74177 1 0
76178 1 0
76179 1 0
76180 1 0
78181 1 0
79182 1 0
80183 1 0
81184 1 0
82185 1 0
83186 1 0
83187 1 0
84188 1 0
86189 1 0
87190 1 0
88191 1 0
89192 1 0
91193 1 0
91194 1 0
91195 1 0
93196 1 0
94197 1 0
96198 1 0
97199 1 0
97200 1 0
98201 1 0
99202 1 0
101203 1 0
103204 1 0
104205 1 0
104206 1 0
105207 1 0
106208 1 0
107209 1 0
108210 1 0
109211 1 0
110212 1 0
111213 1 0
112214 1 0
113215 1 0
M END
PDB for HMDB0006680 (Disialyllacto-N-hexaose II)HEADER PROTEIN 23-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 23-FEB-12 0 HETATM 1 O UNK 0 30.694 -19.917 0.000 0.00 0.00 O+0 HETATM 2 O UNK 0 34.695 -17.607 0.000 0.00 0.00 O+0 HETATM 3 O UNK 0 36.029 -19.917 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 25.360 -19.917 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 29.360 -17.607 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 23.256 -22.021 0.000 0.00 0.00 O+0 HETATM 7 O UNK 0 34.695 -14.527 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 40.649 -19.917 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 30.694 -16.837 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 33.155 -12.987 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 28.027 -21.457 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 25.360 -16.837 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 40.649 -17.250 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 42.189 -22.584 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 37.569 -22.584 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 37.569 -17.250 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 27.257 -24.331 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 42.189 -25.252 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 45.269 -27.919 0.000 0.00 0.00 O+0 HETATM 20 O UNK 0 35.465 -8.986 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 21.922 -25.871 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 26.693 -14.527 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 30.075 -12.987 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 46.809 -25.252 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 22.280 -19.917 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 42.959 -29.253 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 20.588 -22.021 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 24.589 -18.584 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 37.362 -12.987 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 30.075 -8.780 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 34.695 -23.767 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 36.029 -15.297 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 40.649 -27.919 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 17.921 -23.561 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 46.809 -30.587 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 42.189 -14.583 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 42.189 -19.917 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 45.269 -33.254 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 42.189 -33.254 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 27.257 -25.871 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 27.765 -8.986 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 34.695 -7.653 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 45.269 -17.250 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 45.269 -19.917 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 39.879 -31.920 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 47.579 -23.918 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 46.809 -14.583 0.000 0.00 0.00 O+0 HETATM 48 N UNK 0 33.362 -21.457 0.000 0.00 0.00 N+0 HETATM 49 N UNK 0 24.589 -25.871 0.000 0.00 0.00 N+0 HETATM 50 N UNK 0 32.385 -8.986 0.000 0.00 0.00 N+0 HETATM 51 N UNK 0 45.269 -22.584 0.000 0.00 0.00 N+0 HETATM 52 C UNK 0 32.028 -19.147 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 33.362 -19.917 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 32.028 -17.607 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 34.695 -19.147 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 33.362 -16.837 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 26.693 -19.147 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 29.360 -19.147 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 28.027 -19.917 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 37.569 -19.917 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 26.693 -17.607 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 24.589 -21.251 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 38.339 -21.251 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 28.027 -16.837 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 24.589 -24.331 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 23.256 -23.561 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 25.923 -22.021 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 38.339 -18.584 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 25.923 -23.561 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 33.362 -15.297 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 39.879 -21.251 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 34.695 -12.987 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 39.879 -18.584 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 33.155 -10.320 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 32.385 -11.653 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 35.465 -11.653 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 34.695 -10.320 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 21.922 -24.331 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 40.649 -22.584 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 28.027 -15.297 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 44.499 -23.918 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 30.845 -11.653 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 42.959 -23.918 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 44.499 -26.586 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 45.269 -25.252 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 23.819 -19.917 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 42.959 -26.586 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 20.588 -23.561 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 34.695 -22.227 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 36.029 -13.757 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 42.189 -17.250 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 30.075 -10.320 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 44.499 -29.253 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 42.189 -27.919 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 19.255 -24.331 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 45.269 -30.587 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 42.959 -15.916 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 25.923 -26.641 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 42.959 -18.584 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 44.499 -31.920 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 42.959 -31.920 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 36.029 -21.457 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 42.189 -30.587 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 28.535 -10.320 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 33.155 -7.653 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 44.499 -15.916 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 44.499 -18.584 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 46.809 -22.584 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 25.923 -28.181 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 40.649 -30.587 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 32.385 -6.319 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 47.579 -21.251 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 45.269 -14.583 0.000 0.00 0.00 C+0 CONECT 1 52 58 CONECT 2 55 56 CONECT 3 55 60 CONECT 4 57 62 CONECT 5 58 64 CONECT 6 62 66 CONECT 7 70 72 CONECT 8 71 73 CONECT 9 54 CONECT 10 72 75 CONECT 11 59 CONECT 12 61 CONECT 13 73 91 CONECT 14 79 83 CONECT 15 63 CONECT 16 68 CONECT 17 69 CONECT 18 83 87 CONECT 19 84 93 CONECT 20 77 CONECT 21 78 CONECT 22 80 CONECT 23 82 CONECT 24 85 CONECT 25 86 CONECT 26 93 103 CONECT 27 88 CONECT 28 86 CONECT 29 90 CONECT 30 92 CONECT 31 89 CONECT 32 90 CONECT 33 94 CONECT 34 95 CONECT 35 96 CONECT 36 97 CONECT 37 99 CONECT 38 100 CONECT 39 101 CONECT 40 98 CONECT 41 104 CONECT 42 105 CONECT 43 106 CONECT 44 107 CONECT 45 110 CONECT 46 108 CONECT 47 113 CONECT 48 53 89 CONECT 49 65 98 CONECT 50 74 105 CONECT 51 81 108 CONECT 52 1 53 54 CONECT 53 48 52 55 CONECT 54 9 52 56 CONECT 55 2 3 53 CONECT 56 2 54 70 CONECT 57 4 59 61 CONECT 58 1 5 59 CONECT 59 11 57 58 CONECT 60 3 63 68 CONECT 61 12 57 64 CONECT 62 4 6 67 86 CONECT 63 15 60 71 CONECT 64 5 61 80 CONECT 65 49 66 69 CONECT 66 6 65 78 CONECT 67 62 69 CONECT 68 16 60 73 CONECT 69 17 65 67 CONECT 70 7 56 CONECT 71 8 63 79 CONECT 72 7 10 76 90 CONECT 73 8 13 68 CONECT 74 50 75 77 CONECT 75 10 74 82 CONECT 76 72 77 CONECT 77 20 74 76 CONECT 78 21 66 88 CONECT 79 14 71 CONECT 80 22 64 CONECT 81 51 83 85 CONECT 82 23 75 92 CONECT 83 14 18 81 CONECT 84 19 85 87 CONECT 85 24 81 84 CONECT 86 25 28 62 CONECT 87 18 84 94 CONECT 88 27 78 95 CONECT 89 31 48 102 CONECT 90 29 32 72 CONECT 91 13 97 99 CONECT 92 30 82 104 CONECT 93 19 26 96 CONECT 94 33 87 CONECT 95 34 88 CONECT 96 35 93 100 CONECT 97 36 91 106 CONECT 98 40 49 109 CONECT 99 37 91 107 CONECT 100 38 96 101 CONECT 101 39 100 103 CONECT 102 89 CONECT 103 26 101 110 CONECT 104 41 92 CONECT 105 42 50 111 CONECT 106 43 97 113 CONECT 107 44 99 CONECT 108 46 51 112 CONECT 109 98 CONECT 110 45 103 CONECT 111 105 CONECT 112 108 CONECT 113 47 106 MASTER 0 0 0 0 0 0 0 0 113 0 238 0 END 3D PDB for HMDB0006680 (Disialyllacto-N-hexaose II)COMPND HMDB0006680 HETATM 1 C1 UNL 1 -6.691 -3.058 4.238 1.00 0.00 C HETATM 2 C2 UNL 1 -5.343 -2.951 3.657 1.00 0.00 C HETATM 3 O1 UNL 1 -5.229 -3.595 2.520 1.00 0.00 O HETATM 4 N1 UNL 1 -4.275 -2.265 4.204 1.00 0.00 N HETATM 5 C3 UNL 1 -2.933 -2.135 3.700 1.00 0.00 C HETATM 6 C4 UNL 1 -2.059 -3.003 4.721 1.00 0.00 C HETATM 7 O2 UNL 1 -0.832 -3.169 4.167 1.00 0.00 O HETATM 8 C5 UNL 1 -0.755 -4.386 3.434 1.00 0.00 C HETATM 9 C6 UNL 1 0.610 -4.533 2.858 1.00 0.00 C HETATM 10 O3 UNL 1 0.701 -5.607 1.941 1.00 0.00 O HETATM 11 C7 UNL 1 2.121 -5.881 1.849 1.00 0.00 C HETATM 12 O4 UNL 1 2.412 -7.013 1.159 1.00 0.00 O HETATM 13 C8 UNL 1 2.562 -8.181 1.850 1.00 0.00 C HETATM 14 C9 UNL 1 4.055 -8.447 2.239 1.00 0.00 C HETATM 15 O5 UNL 1 4.481 -7.373 3.036 1.00 0.00 O HETATM 16 C10 UNL 1 4.947 -8.715 1.094 1.00 0.00 C HETATM 17 O6 UNL 1 6.260 -8.960 1.590 1.00 0.00 O HETATM 18 C11 UNL 1 2.133 -9.342 1.024 1.00 0.00 C HETATM 19 O7 UNL 1 2.185 -10.572 1.660 1.00 0.00 O HETATM 20 C12 UNL 1 0.805 -9.171 0.324 1.00 0.00 C HETATM 21 O8 UNL 1 0.819 -7.909 -0.328 1.00 0.00 O HETATM 22 C13 UNL 1 -0.368 -9.280 1.195 1.00 0.00 C HETATM 23 O9 UNL 1 -1.116 -8.342 1.339 1.00 0.00 O HETATM 24 C14 UNL 1 2.733 -4.702 1.150 1.00 0.00 C HETATM 25 O10 UNL 1 3.344 -5.144 -0.045 1.00 0.00 O HETATM 26 C15 UNL 1 1.715 -3.682 0.822 1.00 0.00 C HETATM 27 O11 UNL 1 2.196 -2.565 0.221 1.00 0.00 O HETATM 28 C16 UNL 1 1.285 -1.981 -0.638 1.00 0.00 C HETATM 29 O12 UNL 1 1.261 -0.605 -0.403 1.00 0.00 O HETATM 30 C17 UNL 1 2.504 -0.110 -0.861 1.00 0.00 C HETATM 31 C18 UNL 1 2.955 1.129 -0.144 1.00 0.00 C HETATM 32 O13 UNL 1 2.122 2.148 -0.334 1.00 0.00 O HETATM 33 C19 UNL 1 2.328 3.370 0.265 1.00 0.00 C HETATM 34 C20 UNL 1 3.567 4.029 -0.116 1.00 0.00 C HETATM 35 O14 UNL 1 4.389 3.567 -0.957 1.00 0.00 O HETATM 36 O15 UNL 1 3.904 5.246 0.456 1.00 0.00 O HETATM 37 C21 UNL 1 2.233 3.274 1.743 1.00 0.00 C HETATM 38 C22 UNL 1 0.871 3.587 2.308 1.00 0.00 C HETATM 39 O16 UNL 1 -0.069 2.634 2.038 1.00 0.00 O HETATM 40 C23 UNL 1 0.498 4.984 1.852 1.00 0.00 C HETATM 41 N2 UNL 1 1.134 5.944 2.750 1.00 0.00 N HETATM 42 C24 UNL 1 0.353 6.847 3.513 1.00 0.00 C HETATM 43 C25 UNL 1 1.021 7.804 4.438 1.00 0.00 C HETATM 44 O17 UNL 1 -0.890 6.830 3.410 1.00 0.00 O HETATM 45 C26 UNL 1 0.958 5.271 0.455 1.00 0.00 C HETATM 46 C27 UNL 1 -0.188 5.909 -0.290 1.00 0.00 C HETATM 47 O18 UNL 1 -0.628 7.096 0.222 1.00 0.00 O HETATM 48 C28 UNL 1 -1.346 4.925 -0.477 1.00 0.00 C HETATM 49 O19 UNL 1 -0.915 3.688 -0.926 1.00 0.00 O HETATM 50 C29 UNL 1 -2.277 5.444 -1.586 1.00 0.00 C HETATM 51 O20 UNL 1 -2.751 6.683 -1.261 1.00 0.00 O HETATM 52 O21 UNL 1 1.261 4.134 -0.259 1.00 0.00 O HETATM 53 C30 UNL 1 2.309 0.094 -2.353 1.00 0.00 C HETATM 54 O22 UNL 1 3.557 -0.082 -2.938 1.00 0.00 O HETATM 55 C31 UNL 1 1.310 -0.931 -2.883 1.00 0.00 C HETATM 56 O23 UNL 1 0.009 -0.562 -2.611 1.00 0.00 O HETATM 57 C32 UNL 1 -0.809 -0.516 -3.740 1.00 0.00 C HETATM 58 O24 UNL 1 -1.869 -1.353 -3.622 1.00 0.00 O HETATM 59 C33 UNL 1 -2.949 -1.175 -4.391 1.00 0.00 C HETATM 60 C34 UNL 1 -4.249 -1.120 -3.556 1.00 0.00 C HETATM 61 O25 UNL 1 -5.362 -0.950 -4.364 1.00 0.00 O HETATM 62 C35 UNL 1 -2.952 -0.150 -5.463 1.00 0.00 C HETATM 63 O26 UNL 1 -4.188 0.510 -5.435 1.00 0.00 O HETATM 64 C36 UNL 1 -1.814 0.842 -5.442 1.00 0.00 C HETATM 65 O27 UNL 1 -0.752 0.303 -6.109 1.00 0.00 O HETATM 66 C37 UNL 1 -0.156 1.128 -7.071 1.00 0.00 C HETATM 67 C38 UNL 1 -1.051 1.584 -8.128 1.00 0.00 C HETATM 68 O28 UNL 1 -2.310 1.315 -8.028 1.00 0.00 O HETATM 69 O29 UNL 1 -0.722 2.291 -9.260 1.00 0.00 O HETATM 70 C39 UNL 1 1.046 0.358 -7.584 1.00 0.00 C HETATM 71 C40 UNL 1 2.085 1.176 -8.243 1.00 0.00 C HETATM 72 O30 UNL 1 1.772 1.546 -9.529 1.00 0.00 O HETATM 73 C41 UNL 1 2.400 2.402 -7.427 1.00 0.00 C HETATM 74 N3 UNL 1 3.263 2.105 -6.311 1.00 0.00 N HETATM 75 C42 UNL 1 4.675 2.397 -6.308 1.00 0.00 C HETATM 76 C43 UNL 1 5.516 2.085 -5.117 1.00 0.00 C HETATM 77 O31 UNL 1 5.228 2.910 -7.290 1.00 0.00 O HETATM 78 C44 UNL 1 1.111 3.078 -7.068 1.00 0.00 C HETATM 79 C45 UNL 1 1.357 4.275 -6.137 1.00 0.00 C HETATM 80 O32 UNL 1 0.044 4.729 -5.834 1.00 0.00 O HETATM 81 C46 UNL 1 1.974 5.439 -6.874 1.00 0.00 C HETATM 82 O33 UNL 1 3.264 5.260 -7.279 1.00 0.00 O HETATM 83 C47 UNL 1 1.964 6.628 -5.912 1.00 0.00 C HETATM 84 O34 UNL 1 2.426 7.775 -6.581 1.00 0.00 O HETATM 85 O35 UNL 1 0.288 2.244 -6.343 1.00 0.00 O HETATM 86 C48 UNL 1 -1.364 0.888 -3.963 1.00 0.00 C HETATM 87 O36 UNL 1 -0.426 1.851 -3.729 1.00 0.00 O HETATM 88 C49 UNL 1 1.656 -2.229 -2.117 1.00 0.00 C HETATM 89 N4 UNL 1 1.119 -3.395 -2.552 1.00 0.00 N HETATM 90 C50 UNL 1 0.528 -4.565 -2.984 1.00 0.00 C HETATM 91 C51 UNL 1 1.352 -5.725 -3.517 1.00 0.00 C HETATM 92 O37 UNL 1 -0.706 -4.805 -2.991 1.00 0.00 O HETATM 93 C52 UNL 1 1.084 -3.290 2.213 1.00 0.00 C HETATM 94 O38 UNL 1 -0.023 -2.547 1.835 1.00 0.00 O HETATM 95 O39 UNL 1 -2.246 -2.447 5.921 1.00 0.00 O HETATM 96 C53 UNL 1 -2.061 -1.113 6.123 1.00 0.00 C HETATM 97 C54 UNL 1 -2.840 -0.722 7.390 1.00 0.00 C HETATM 98 O40 UNL 1 -2.357 -1.469 8.485 1.00 0.00 O HETATM 99 C55 UNL 1 -2.384 -0.131 5.052 1.00 0.00 C HETATM 100 O41 UNL 1 -3.579 0.491 5.179 1.00 0.00 O HETATM 101 C56 UNL 1 -3.599 1.830 5.423 1.00 0.00 C HETATM 102 O42 UNL 1 -4.211 2.282 6.548 1.00 0.00 O HETATM 103 C57 UNL 1 -5.575 2.373 6.438 1.00 0.00 C HETATM 104 C58 UNL 1 -6.329 1.109 6.291 1.00 0.00 C HETATM 105 O43 UNL 1 -6.100 0.369 5.161 1.00 0.00 O HETATM 106 C59 UNL 1 -5.965 3.292 5.282 1.00 0.00 C HETATM 107 O44 UNL 1 -6.800 4.264 5.727 1.00 0.00 O HETATM 108 C60 UNL 1 -4.656 3.949 4.792 1.00 0.00 C HETATM 109 O45 UNL 1 -4.006 4.520 5.866 1.00 0.00 O HETATM 110 C61 UNL 1 -3.855 2.739 4.260 1.00 0.00 C HETATM 111 O46 UNL 1 -4.650 2.231 3.254 1.00 0.00 O HETATM 112 C62 UNL 1 -2.310 -0.807 3.690 1.00 0.00 C HETATM 113 O47 UNL 1 -2.750 -0.042 2.660 1.00 0.00 O HETATM 114 H1 UNL 1 -7.441 -3.499 3.535 1.00 0.00 H HETATM 115 H2 UNL 1 -7.077 -2.102 4.649 1.00 0.00 H HETATM 116 H3 UNL 1 -6.590 -3.764 5.109 1.00 0.00 H HETATM 117 H4 UNL 1 -4.473 -1.768 5.140 1.00 0.00 H HETATM 118 H5 UNL 1 -2.823 -2.659 2.753 1.00 0.00 H HETATM 119 H6 UNL 1 -2.626 -3.972 4.615 1.00 0.00 H HETATM 120 H7 UNL 1 -0.918 -5.181 4.216 1.00 0.00 H HETATM 121 H8 UNL 1 -1.581 -4.441 2.715 1.00 0.00 H HETATM 122 H9 UNL 1 1.267 -4.816 3.748 1.00 0.00 H HETATM 123 H10 UNL 1 2.393 -5.979 2.896 1.00 0.00 H HETATM 124 H11 UNL 1 2.107 -8.098 2.865 1.00 0.00 H HETATM 125 H12 UNL 1 3.989 -9.338 2.882 1.00 0.00 H HETATM 126 H13 UNL 1 4.165 -7.509 3.945 1.00 0.00 H HETATM 127 H14 UNL 1 4.715 -9.658 0.536 1.00 0.00 H HETATM 128 H15 UNL 1 5.029 -7.886 0.368 1.00 0.00 H HETATM 129 H16 UNL 1 6.115 -9.348 2.503 1.00 0.00 H HETATM 130 H17 UNL 1 2.860 -9.422 0.124 1.00 0.00 H HETATM 131 H18 UNL 1 1.564 -11.185 1.170 1.00 0.00 H HETATM 132 H19 UNL 1 0.765 -9.939 -0.481 1.00 0.00 H HETATM 133 H20 UNL 1 1.689 -7.890 -0.835 1.00 0.00 H HETATM 134 H21 UNL 1 -0.545 -10.233 1.707 1.00 0.00 H HETATM 135 H22 UNL 1 3.573 -4.253 1.734 1.00 0.00 H HETATM 136 H23 UNL 1 2.851 -4.761 -0.810 1.00 0.00 H HETATM 137 H24 UNL 1 0.831 -4.063 0.268 1.00 0.00 H HETATM 138 H25 UNL 1 0.281 -2.431 -0.575 1.00 0.00 H HETATM 139 H26 UNL 1 3.284 -0.915 -0.750 1.00 0.00 H HETATM 140 H27 UNL 1 2.980 0.846 0.959 1.00 0.00 H HETATM 141 H28 UNL 1 4.034 1.349 -0.350 1.00 0.00 H HETATM 142 H29 UNL 1 4.713 5.799 0.188 1.00 0.00 H HETATM 143 H30 UNL 1 2.498 2.265 2.094 1.00 0.00 H HETATM 144 H31 UNL 1 2.967 3.960 2.260 1.00 0.00 H HETATM 145 H32 UNL 1 0.988 3.653 3.421 1.00 0.00 H HETATM 146 H33 UNL 1 -1.002 2.919 2.152 1.00 0.00 H HETATM 147 H34 UNL 1 -0.586 5.116 1.941 1.00 0.00 H HETATM 148 H35 UNL 1 2.189 5.964 2.818 1.00 0.00 H HETATM 149 H36 UNL 1 0.390 7.816 5.362 1.00 0.00 H HETATM 150 H37 UNL 1 1.152 8.788 3.977 1.00 0.00 H HETATM 151 H38 UNL 1 2.037 7.393 4.697 1.00 0.00 H HETATM 152 H39 UNL 1 1.780 6.017 0.424 1.00 0.00 H HETATM 153 H40 UNL 1 0.197 6.061 -1.355 1.00 0.00 H HETATM 154 H41 UNL 1 -1.477 6.874 0.724 1.00 0.00 H HETATM 155 H42 UNL 1 -1.924 4.821 0.428 1.00 0.00 H HETATM 156 H43 UNL 1 -1.319 2.997 -0.374 1.00 0.00 H HETATM 157 H44 UNL 1 -1.756 5.423 -2.571 1.00 0.00 H HETATM 158 H45 UNL 1 -3.135 4.737 -1.613 1.00 0.00 H HETATM 159 H46 UNL 1 -3.091 7.111 -2.095 1.00 0.00 H HETATM 160 H47 UNL 1 1.943 1.104 -2.537 1.00 0.00 H HETATM 161 H48 UNL 1 4.148 0.682 -2.680 1.00 0.00 H HETATM 162 H49 UNL 1 1.488 -1.101 -3.920 1.00 0.00 H HETATM 163 H50 UNL 1 -0.146 -0.804 -4.587 1.00 0.00 H HETATM 164 H51 UNL 1 -3.091 -2.188 -4.932 1.00 0.00 H HETATM 165 H52 UNL 1 -4.238 -0.283 -2.842 1.00 0.00 H HETATM 166 H53 UNL 1 -4.391 -2.117 -3.051 1.00 0.00 H HETATM 167 H54 UNL 1 -5.447 -1.685 -5.054 1.00 0.00 H HETATM 168 H55 UNL 1 -2.974 -0.710 -6.453 1.00 0.00 H HETATM 169 H56 UNL 1 -4.440 0.882 -6.313 1.00 0.00 H HETATM 170 H57 UNL 1 -2.109 1.863 -5.754 1.00 0.00 H HETATM 171 H58 UNL 1 -1.093 3.154 -9.595 1.00 0.00 H HETATM 172 H59 UNL 1 0.696 -0.510 -8.164 1.00 0.00 H HETATM 173 H60 UNL 1 1.524 -0.092 -6.653 1.00 0.00 H HETATM 174 H61 UNL 1 3.025 0.566 -8.255 1.00 0.00 H HETATM 175 H62 UNL 1 1.920 0.836 -10.166 1.00 0.00 H HETATM 176 H63 UNL 1 2.998 3.049 -8.111 1.00 0.00 H HETATM 177 H64 UNL 1 2.877 1.666 -5.453 1.00 0.00 H HETATM 178 H65 UNL 1 5.142 2.540 -4.207 1.00 0.00 H HETATM 179 H66 UNL 1 5.625 0.981 -4.965 1.00 0.00 H HETATM 180 H67 UNL 1 6.545 2.482 -5.285 1.00 0.00 H HETATM 181 H68 UNL 1 0.685 3.504 -7.981 1.00 0.00 H HETATM 182 H69 UNL 1 1.839 4.021 -5.204 1.00 0.00 H HETATM 183 H70 UNL 1 -0.233 5.483 -6.371 1.00 0.00 H HETATM 184 H71 UNL 1 1.344 5.688 -7.747 1.00 0.00 H HETATM 185 H72 UNL 1 3.849 5.970 -6.963 1.00 0.00 H HETATM 186 H73 UNL 1 2.637 6.435 -5.048 1.00 0.00 H HETATM 187 H74 UNL 1 0.969 6.862 -5.509 1.00 0.00 H HETATM 188 H75 UNL 1 2.654 7.531 -7.540 1.00 0.00 H HETATM 189 H76 UNL 1 -2.252 1.108 -3.360 1.00 0.00 H HETATM 190 H77 UNL 1 -0.783 2.722 -3.475 1.00 0.00 H HETATM 191 H78 UNL 1 2.793 -2.253 -2.116 1.00 0.00 H HETATM 192 H79 UNL 1 -0.131 -2.884 -2.279 1.00 0.00 H HETATM 193 H80 UNL 1 0.747 -6.342 -4.207 1.00 0.00 H HETATM 194 H81 UNL 1 1.615 -6.341 -2.649 1.00 0.00 H HETATM 195 H82 UNL 1 2.275 -5.351 -3.977 1.00 0.00 H HETATM 196 H83 UNL 1 1.805 -2.782 2.846 1.00 0.00 H HETATM 197 H84 UNL 1 -0.733 -3.114 1.472 1.00 0.00 H HETATM 198 H85 UNL 1 -0.970 -0.914 6.414 1.00 0.00 H HETATM 199 H86 UNL 1 -3.920 -0.941 7.311 1.00 0.00 H HETATM 200 H87 UNL 1 -2.728 0.347 7.628 1.00 0.00 H HETATM 201 H88 UNL 1 -1.612 -2.017 8.191 1.00 0.00 H HETATM 202 H89 UNL 1 -1.526 0.613 5.071 1.00 0.00 H HETATM 203 H90 UNL 1 -2.452 2.054 5.620 1.00 0.00 H HETATM 204 H91 UNL 1 -5.955 2.885 7.374 1.00 0.00 H HETATM 205 H92 UNL 1 -7.420 1.365 6.385 1.00 0.00 H HETATM 206 H93 UNL 1 -6.151 0.479 7.228 1.00 0.00 H HETATM 207 H94 UNL 1 -6.809 0.476 4.480 1.00 0.00 H HETATM 208 H95 UNL 1 -6.362 2.700 4.456 1.00 0.00 H HETATM 209 H96 UNL 1 -6.312 5.104 5.908 1.00 0.00 H HETATM 210 H97 UNL 1 -4.945 4.649 4.003 1.00 0.00 H HETATM 211 H98 UNL 1 -4.564 4.552 6.668 1.00 0.00 H HETATM 212 H99 UNL 1 -2.925 3.215 3.844 1.00 0.00 H HETATM 213 HA0 UNL 1 -4.201 2.403 2.380 1.00 0.00 H HETATM 214 HA1 UNL 1 -1.193 -0.981 3.522 1.00 0.00 H HETATM 215 HA2 UNL 1 -2.935 -0.651 1.884 1.00 0.00 H CONECT 1 2 114 115 116 CONECT 2 3 3 4 CONECT 4 5 117 CONECT 5 6 112 118 CONECT 6 7 95 119 CONECT 7 8 CONECT 8 9 120 121 CONECT 9 10 93 122 CONECT 10 11 CONECT 11 12 24 123 CONECT 12 13 CONECT 13 14 18 124 CONECT 14 15 16 125 CONECT 15 126 CONECT 16 17 127 128 CONECT 17 129 CONECT 18 19 20 130 CONECT 19 131 CONECT 20 21 22 132 CONECT 21 133 CONECT 22 23 23 134 CONECT 24 25 26 135 CONECT 25 136 CONECT 26 27 93 137 CONECT 27 28 CONECT 28 29 88 138 CONECT 29 30 CONECT 30 31 53 139 CONECT 31 32 140 141 CONECT 32 33 CONECT 33 34 37 52 CONECT 34 35 35 36 CONECT 36 142 CONECT 37 38 143 144 CONECT 38 39 40 145 CONECT 39 146 CONECT 40 41 45 147 CONECT 41 42 148 CONECT 42 43 44 44 CONECT 43 149 150 151 CONECT 45 46 52 152 CONECT 46 47 48 153 CONECT 47 154 CONECT 48 49 50 155 CONECT 49 156 CONECT 50 51 157 158 CONECT 51 159 CONECT 53 54 55 160 CONECT 54 161 CONECT 55 56 88 162 CONECT 56 57 CONECT 57 58 86 163 CONECT 58 59 CONECT 59 60 62 164 CONECT 60 61 165 166 CONECT 61 167 CONECT 62 63 64 168 CONECT 63 169 CONECT 64 65 86 170 CONECT 65 66 CONECT 66 67 70 85 CONECT 67 68 68 69 CONECT 69 171 CONECT 70 71 172 173 CONECT 71 72 73 174 CONECT 72 175 CONECT 73 74 78 176 CONECT 74 75 177 CONECT 75 76 77 77 CONECT 76 178 179 180 CONECT 78 79 85 181 CONECT 79 80 81 182 CONECT 80 183 CONECT 81 82 83 184 CONECT 82 185 CONECT 83 84 186 187 CONECT 84 188 CONECT 86 87 189 CONECT 87 190 CONECT 88 89 191 CONECT 89 90 192 CONECT 90 91 92 92 CONECT 91 193 194 195 CONECT 93 94 196 CONECT 94 197 CONECT 95 96 CONECT 96 97 99 198 CONECT 97 98 199 200 CONECT 98 201 CONECT 99 100 112 202 CONECT 100 101 CONECT 101 102 110 203 CONECT 102 103 CONECT 103 104 106 204 CONECT 104 105 205 206 CONECT 105 207 CONECT 106 107 108 208 CONECT 107 209 CONECT 108 109 110 210 CONECT 109 211 CONECT 110 111 212 CONECT 111 213 CONECT 112 113 214 CONECT 113 215 END SMILES for HMDB0006680 (Disialyllacto-N-hexaose II)CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OCC1OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C(OC2OC(COC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C(O)C(OC3OC(CO)C(O)C(OC4(CC(O)C(NC(C)=O)C(O4)C(O)C(O)CO)C(O)=O)C3O)C2NC(C)=O)C1O INCHI for HMDB0006680 (Disialyllacto-N-hexaose II)InChI=1S/C62H102N4O47/c1-16(74)63-31-20(78)5-61(59(96)97,111-50(31)36(85)23(81)8-68)101-15-30-40(89)49(109-58-46(95)53(39(88)27(12-72)103-58)113-62(60(98)99)6-21(79)32(64-17(2)75)51(112-62)37(86)24(82)9-69)34(66-19(4)77)55(105-30)110-52-41(90)29(106-57(45(52)94)107-47(25(83)10-70)35(84)22(80)7-67)14-100-54-33(65-18(3)76)42(91)48(28(13-73)104-54)108-56-44(93)43(92)38(87)26(11-71)102-56/h7,20-58,68-73,78-95H,5-6,8-15H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,96,97)(H,98,99) 3D Structure for HMDB0006680 (Disialyllacto-N-hexaose II) | 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| Synonyms |
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| Chemical Formula | C62H102N4O47 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1655.4719 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1654.571436518 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({4-[(4-{[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-acetamido-6-{[2-({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-3-hydroxyoxan-2-yl}methoxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({4-[(4-{[2-carboxy-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-5-acetamido-6-{[2-({[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxan-4-yl]oxy}-3-hydroxyoxan-2-yl}methoxy)-5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 137608-62-9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC1OCC1OC(OC(C(O)CO)C(O)C(O)C=O)C(O)C(OC2OC(COC3(CC(O)C(NC(C)=O)C(O3)C(O)C(O)CO)C(O)=O)C(O)C(OC3OC(CO)C(O)C(OC4(CC(O)C(NC(C)=O)C(O4)C(O)C(O)CO)C(O)=O)C3O)C2NC(C)=O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H102N4O47/c1-16(74)63-31-20(78)5-61(59(96)97,111-50(31)36(85)23(81)8-68)101-15-30-40(89)49(109-58-46(95)53(39(88)27(12-72)103-58)113-62(60(98)99)6-21(79)32(64-17(2)75)51(112-62)37(86)24(82)9-69)34(66-19(4)77)55(105-30)110-52-41(90)29(106-57(45(52)94)107-47(25(83)10-70)35(84)22(80)7-67)14-100-54-33(65-18(3)76)42(91)48(28(13-73)104-54)108-56-44(93)43(92)38(87)26(11-71)102-56/h7,20-58,68-73,78-95H,5-6,8-15H2,1-4H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,96,97)(H,98,99) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DUVKOIQTTLSEBM-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as n-acylneuraminic acids. These are neuraminic acids carrying an N-acyl substituent. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | N-acylneuraminic acids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | 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 Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemspider ID | 17216402 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| PubChem Compound | 22833678 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Synthesis Reference | Kim, Hyunjin M.; Kim, In Jong; Danishefsky, Samuel J. Total Syntheses of Tumor-Related Antigens N3: Probing the Feasibility Limits of the Glycal Assembly Method. Journal of the American Chemical Society (2001), 123(1), 35-48. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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