Showing metabocard for Acemannan (HMDB0040717)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 02:17:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0040717 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Acemannan | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Acemannan is a constituent of leaf juice of Aloe barbadensis. Acemannan is used in flavouring As noted from its structure, Acemannan is a mucopolysaccharide with mannoacetate as the monomer linked by -1,4- glycosidic linkages (3,6). This polymer is hydrophilic: 50 hydrogen bond acceptors, 19 hydrogen bond donors and logP of -3.27. Therefore, it s permeability (and hence bioavailability) has been scored to be 1 according to Lipinsky s rule of five (4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0040717 (Acemannan)
Mrv1652305171808482D
116123 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0040717 (Acemannan)HMDB0040717
RDKit 3D
Acemannan
217224 0 0 0 0 0 0 0 0999 V2000
14.4219 -0.9127 -4.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0040717 (Acemannan)
Mrv1652305171808482D
116123 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
HMDB0040717
> <DATABASE_NAME>
hmdb
> <SMILES>
COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(C(OC7OC(CO)C(OC8OC(CO)C(OC)C(OC(C)=O)C8O)C(OC(C)=O)C7O)C(OC(C)=O)C6O)C(O)=O)C(OC(C)=O)C5O)C(O)C4NC(C)=O)C(OC(C)=O)C3O)C(OC(C)=O)C2O)C(OC(C)=O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92)
> <INCHI_KEY>
XOYXESIZZFUVRD-UHFFFAOYSA-N
> <FORMULA>
C66H101NO49
> <MOLECULAR_WEIGHT>
1692.492
> <EXACT_MASS>
1691.544218636
> <JCHEM_ACCEPTOR_COUNT>
42
> <JCHEM_ATOM_COUNT>
217
> <JCHEM_AVERAGE_POLARIZABILITY>
160.35535087910011
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(acetyloxy)-3-{[4-(acetyloxy)-5-{[4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[4-(acetyloxy)-6-[(6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
-0.40
> <JCHEM_LOGP>
-10.922018513666664
> <ALOGPS_LOGS>
-1.76
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.481826882379329
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0714754523316588
> <JCHEM_PKA_STRONGEST_BASIC>
-3.962765861940352
> <JCHEM_POLAR_SURFACE_AREA>
710.8600000000004
> <JCHEM_REFRACTIVITY>
347.34809999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.93e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-3-{[4-(acetyloxy)-5-{[4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[4-(acetyloxy)-6-[(6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0040717 (Acemannan)HMDB0040717
RDKit 3D
Acemannan
217224 0 0 0 0 0 0 0 0999 V2000
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-1.0236 1.2409 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3217 3.1423 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3037 0.3634 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4817 2.2680 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5133 1.7931 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6010 0.7791 -2.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7017 3.4882 -4.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1268 3.8974 -3.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4452 2.1911 -4.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1180 1.6370 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6986 4.9286 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7791 3.4448 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5760 3.9669 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6969 0.3289 3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7280 2.0357 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4632 1.8366 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9776 2.4611 5.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0271 3.9597 5.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5620 3.8176 4.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5051 0.8085 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6516 2.6092 -0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6007 -1.9143 0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
19.7699 -1.1118 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0530 -1.8597 3.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7710 -0.1307 2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0098 -2.2534 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0901 -2.4137 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
5 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
12 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
26 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 1 0
33 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 2 0
41 43 1 0
40 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
48 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
59 60 1 0
58 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 2 0
61 66 1 0
66 67 1 0
51 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
70 72 2 0
68 73 1 0
73 74 1 0
44 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
77 79 2 0
75 80 1 0
80 81 1 0
36 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
84 86 2 0
82 87 1 0
87 88 1 0
29 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
93 95 2 0
22 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
98100 2 0
96101 1 0
101102 1 0
15103 1 0
103104 1 0
104105 1 0
105106 1 0
105107 2 0
103108 1 0
108109 1 0
8110 1 0
110111 1 0
111112 1 0
112113 1 0
112114 2 0
110115 1 0
115116 1 0
115 3 1 0
108 10 1 0
101 17 1 0
91 24 1 0
87 31 1 0
80 38 1 0
73 46 1 0
66 53 1 0
1117 1 0
1118 1 0
1119 1 0
3120 1 0
5121 1 0
6122 1 0
6123 1 0
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10126 1 0
12127 1 0
13128 1 0
13129 1 0
14130 1 0
15131 1 0
17132 1 0
19133 1 0
20134 1 0
20135 1 0
21136 1 0
22137 1 0
24138 1 0
26139 1 0
27140 1 0
27141 1 0
28142 1 0
29143 1 0
31144 1 0
33145 1 0
34146 1 0
34147 1 0
35148 1 0
36149 1 0
38150 1 0
40151 1 0
43152 1 0
44153 1 0
46154 1 0
48155 1 0
49156 1 0
49157 1 0
50158 1 0
51159 1 0
53160 1 0
55161 1 0
56162 1 0
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57164 1 0
58165 1 0
60166 1 0
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60168 1 0
61169 1 0
64170 1 0
64171 1 0
64172 1 0
66173 1 0
67174 1 0
68175 1 0
71176 1 0
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71178 1 0
73179 1 0
74180 1 0
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78182 1 0
78183 1 0
78184 1 0
80185 1 0
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82187 1 0
85188 1 0
85189 1 0
85190 1 0
87191 1 0
88192 1 0
89193 1 0
90194 1 0
91195 1 0
92196 1 0
94197 1 0
94198 1 0
94199 1 0
96200 1 0
99201 1 0
99202 1 0
99203 1 0
101204 1 0
102205 1 0
103206 1 0
106207 1 0
106208 1 0
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110212 1 0
113213 1 0
113214 1 0
113215 1 0
115216 1 0
116217 1 0
M END
PDB for HMDB0040717 (Acemannan)HEADER PROTEIN 17-MAY-18 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 17-MAY-18 0 HETATM 1 C UNK 0 -26.674 -4.620 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -25.340 -5.390 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -25.340 -6.930 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -24.006 -7.700 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -24.006 -9.240 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -22.673 -10.010 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -21.339 -9.240 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -25.340 -10.010 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -25.340 -11.550 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -24.006 -12.320 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -22.673 -11.550 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -21.339 -12.320 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -20.005 -11.550 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -20.005 -10.010 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -21.339 -13.860 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -20.005 -14.630 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -18.672 -13.860 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -18.672 -12.320 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -17.338 -11.550 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -17.338 -10.010 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -18.672 -9.240 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -16.004 -12.320 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -14.670 -11.550 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -14.670 -10.010 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -16.004 -9.240 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -16.004 -7.700 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -17.338 -6.930 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -18.672 -7.700 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -14.670 -6.930 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -14.670 -5.390 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -13.337 -4.620 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -12.003 -5.390 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -9.336 -6.930 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -9.336 -2.310 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.335 -4.620 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.001 -5.390 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.667 -3.080 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.667 0.000 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.000 0.000 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.000 1.540 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.334 3.850 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 1.334 2.310 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 1.334 3.850 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 2.667 4.620 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 2.667 1.540 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 4.001 2.310 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 5.335 1.540 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.668 2.310 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 5.335 0.000 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 2.667 0.000 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.001 -2.310 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.375 0.637 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -6.668 -0.770 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -12.003 -0.770 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -13.337 0.000 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -14.670 -0.770 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -13.337 1.540 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -13.337 -3.080 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -14.670 -2.310 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -13.337 -7.700 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -12.003 -6.930 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -13.337 -9.240 0.000 0.00 0.00 C+0 HETATM 91 N UNK 0 -12.003 -10.010 0.000 0.00 0.00 N+0 HETATM 92 C UNK 0 -12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -10.669 -12.320 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -13.337 -12.320 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -16.004 -13.860 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -14.670 -14.630 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -14.670 -16.170 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -16.004 -16.940 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 -13.337 -16.940 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 -17.338 -14.630 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 -17.338 -16.170 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 -22.673 -14.630 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -22.673 -16.170 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 -21.339 -16.940 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -20.005 -16.170 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 -21.339 -18.480 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 -24.006 -13.860 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 -25.340 -14.630 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 -26.674 -9.240 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 -28.007 -10.010 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 -29.341 -9.240 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -29.341 -7.700 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 -30.675 -10.010 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 -26.674 -7.700 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 -28.007 -6.930 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 -8.002 -7.700 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 114 CONECT 4 3 5 CONECT 5 4 6 8 CONECT 6 5 7 CONECT 7 6 CONECT 8 5 9 109 CONECT 9 8 10 CONECT 10 9 11 107 CONECT 11 10 12 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 CONECT 15 12 16 102 CONECT 16 15 17 CONECT 17 16 18 100 CONECT 18 17 19 CONECT 19 18 20 22 CONECT 20 19 21 CONECT 21 20 CONECT 22 19 23 95 CONECT 23 22 24 CONECT 24 23 25 90 CONECT 25 24 26 CONECT 26 25 27 29 CONECT 27 26 28 CONECT 28 27 CONECT 29 26 30 88 CONECT 30 29 31 CONECT 31 30 32 86 CONECT 32 31 33 CONECT 33 32 34 36 CONECT 34 33 35 CONECT 35 34 CONECT 36 33 37 81 CONECT 37 36 38 CONECT 38 37 39 77 CONECT 39 38 40 CONECT 40 39 41 79 CONECT 41 40 42 72 CONECT 42 41 43 CONECT 43 42 44 70 CONECT 44 43 45 CONECT 45 44 46 48 CONECT 46 45 47 CONECT 47 46 CONECT 48 45 49 65 CONECT 49 48 50 CONECT 50 49 51 63 CONECT 51 50 52 CONECT 52 51 53 55 CONECT 53 52 54 CONECT 54 53 CONECT 55 52 56 58 CONECT 56 55 57 CONECT 57 56 CONECT 58 55 59 63 CONECT 59 58 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 58 64 50 CONECT 64 63 CONECT 65 48 66 70 CONECT 66 65 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 CONECT 70 65 71 43 CONECT 71 70 CONECT 72 41 73 77 CONECT 73 72 74 CONECT 74 73 75 76 CONECT 75 74 CONECT 76 74 CONECT 77 72 78 38 CONECT 78 77 CONECT 79 40 80 116 CONECT 80 79 CONECT 81 36 82 86 CONECT 82 81 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 CONECT 86 81 87 31 CONECT 87 86 CONECT 88 29 89 90 CONECT 89 88 CONECT 90 88 91 24 CONECT 91 90 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 CONECT 95 22 96 100 CONECT 96 95 97 CONECT 97 96 98 99 CONECT 98 97 CONECT 99 97 CONECT 100 95 101 17 CONECT 101 100 CONECT 102 15 103 107 CONECT 103 102 104 CONECT 104 103 105 106 CONECT 105 104 CONECT 106 104 CONECT 107 102 108 10 CONECT 108 107 CONECT 109 8 110 114 CONECT 110 109 111 CONECT 111 110 112 113 CONECT 112 111 CONECT 113 111 CONECT 114 109 115 3 CONECT 115 114 CONECT 116 79 MASTER 0 0 0 0 0 0 0 0 116 0 246 0 END 3D PDB for HMDB0040717 (Acemannan)COMPND HMDB0040717 HETATM 1 C1 UNL 1 14.422 -0.913 -4.193 1.00 0.00 C HETATM 2 O1 UNL 1 14.613 -0.562 -2.867 1.00 0.00 O HETATM 3 C2 UNL 1 15.941 -0.246 -2.569 1.00 0.00 C HETATM 4 O2 UNL 1 16.114 1.045 -2.163 1.00 0.00 O HETATM 5 C3 UNL 1 15.845 1.307 -0.828 1.00 0.00 C HETATM 6 C4 UNL 1 17.130 1.870 -0.204 1.00 0.00 C HETATM 7 O3 UNL 1 16.914 2.153 1.142 1.00 0.00 O HETATM 8 C5 UNL 1 15.284 0.174 -0.074 1.00 0.00 C HETATM 9 O4 UNL 1 13.972 -0.081 -0.368 1.00 0.00 O HETATM 10 C6 UNL 1 13.133 -0.102 0.719 1.00 0.00 C HETATM 11 O5 UNL 1 12.339 -1.272 0.736 1.00 0.00 O HETATM 12 C7 UNL 1 11.638 -1.338 1.908 1.00 0.00 C HETATM 13 C8 UNL 1 10.891 -2.662 2.014 1.00 0.00 C HETATM 14 O6 UNL 1 11.764 -3.758 1.979 1.00 0.00 O HETATM 15 C9 UNL 1 10.662 -0.230 2.160 1.00 0.00 C HETATM 16 O7 UNL 1 9.415 -0.414 1.569 1.00 0.00 O HETATM 17 C10 UNL 1 8.415 -0.641 2.481 1.00 0.00 C HETATM 18 O8 UNL 1 7.581 -1.664 2.071 1.00 0.00 O HETATM 19 C11 UNL 1 7.360 -1.487 0.703 1.00 0.00 C HETATM 20 C12 UNL 1 6.740 -2.768 0.186 1.00 0.00 C HETATM 21 O9 UNL 1 6.494 -2.679 -1.202 1.00 0.00 O HETATM 22 C13 UNL 1 6.577 -0.275 0.357 1.00 0.00 C HETATM 23 O10 UNL 1 5.233 -0.532 0.392 1.00 0.00 O HETATM 24 C14 UNL 1 4.540 -0.352 -0.778 1.00 0.00 C HETATM 25 O11 UNL 1 3.707 -1.341 -1.184 1.00 0.00 O HETATM 26 C15 UNL 1 2.739 -1.562 -0.192 1.00 0.00 C HETATM 27 C16 UNL 1 1.885 -2.773 -0.578 1.00 0.00 C HETATM 28 O12 UNL 1 0.922 -3.026 0.374 1.00 0.00 O HETATM 29 C17 UNL 1 1.832 -0.359 -0.006 1.00 0.00 C HETATM 30 O13 UNL 1 1.042 -0.097 -1.095 1.00 0.00 O HETATM 31 C18 UNL 1 -0.317 0.035 -0.854 1.00 0.00 C HETATM 32 O14 UNL 1 -1.047 -0.984 -1.482 1.00 0.00 O HETATM 33 C19 UNL 1 -2.366 -0.967 -1.142 1.00 0.00 C HETATM 34 C20 UNL 1 -2.580 -1.555 0.211 1.00 0.00 C HETATM 35 O15 UNL 1 -2.142 -2.879 0.192 1.00 0.00 O HETATM 36 C21 UNL 1 -3.041 0.367 -1.345 1.00 0.00 C HETATM 37 O16 UNL 1 -4.347 0.271 -0.895 1.00 0.00 O HETATM 38 C22 UNL 1 -5.258 0.341 -1.918 1.00 0.00 C HETATM 39 O17 UNL 1 -6.040 1.469 -1.794 1.00 0.00 O HETATM 40 C23 UNL 1 -7.092 1.359 -0.897 1.00 0.00 C HETATM 41 C24 UNL 1 -7.575 2.757 -0.669 1.00 0.00 C HETATM 42 O18 UNL 1 -8.525 2.909 0.140 1.00 0.00 O HETATM 43 O19 UNL 1 -7.007 3.855 -1.317 1.00 0.00 O HETATM 44 C25 UNL 1 -8.140 0.455 -1.469 1.00 0.00 C HETATM 45 O20 UNL 1 -8.968 -0.099 -0.521 1.00 0.00 O HETATM 46 C26 UNL 1 -10.319 0.154 -0.650 1.00 0.00 C HETATM 47 O21 UNL 1 -10.830 0.899 0.396 1.00 0.00 O HETATM 48 C27 UNL 1 -12.165 1.234 0.325 1.00 0.00 C HETATM 49 C28 UNL 1 -12.350 2.327 -0.699 1.00 0.00 C HETATM 50 O22 UNL 1 -11.562 3.397 -0.258 1.00 0.00 O HETATM 51 C29 UNL 1 -12.993 0.059 -0.016 1.00 0.00 C HETATM 52 O23 UNL 1 -14.233 -0.039 0.575 1.00 0.00 O HETATM 53 C30 UNL 1 -15.275 -0.297 -0.273 1.00 0.00 C HETATM 54 O24 UNL 1 -15.740 -1.588 0.111 1.00 0.00 O HETATM 55 C31 UNL 1 -16.759 -2.044 -0.680 1.00 0.00 C HETATM 56 C32 UNL 1 -17.015 -3.491 -0.252 1.00 0.00 C HETATM 57 O25 UNL 1 -15.822 -4.201 -0.459 1.00 0.00 O HETATM 58 C33 UNL 1 -18.002 -1.209 -0.385 1.00 0.00 C HETATM 59 O26 UNL 1 -18.899 -1.986 0.321 1.00 0.00 O HETATM 60 C34 UNL 1 -20.092 -2.122 -0.405 1.00 0.00 C HETATM 61 C35 UNL 1 -17.599 -0.047 0.510 1.00 0.00 C HETATM 62 O27 UNL 1 -18.664 0.794 0.811 1.00 0.00 O HETATM 63 C36 UNL 1 -19.095 0.934 2.140 1.00 0.00 C HETATM 64 C37 UNL 1 -20.229 1.809 2.541 1.00 0.00 C HETATM 65 O28 UNL 1 -18.477 0.280 2.999 1.00 0.00 O HETATM 66 C38 UNL 1 -16.435 0.654 -0.161 1.00 0.00 C HETATM 67 O29 UNL 1 -16.118 1.866 0.408 1.00 0.00 O HETATM 68 C39 UNL 1 -12.138 -1.178 0.364 1.00 0.00 C HETATM 69 O30 UNL 1 -11.602 -0.949 1.630 1.00 0.00 O HETATM 70 C40 UNL 1 -11.818 -1.760 2.725 1.00 0.00 C HETATM 71 C41 UNL 1 -11.216 -1.456 4.047 1.00 0.00 C HETATM 72 O31 UNL 1 -12.543 -2.769 2.579 1.00 0.00 O HETATM 73 C42 UNL 1 -11.015 -1.180 -0.674 1.00 0.00 C HETATM 74 O32 UNL 1 -10.160 -2.259 -0.440 1.00 0.00 O HETATM 75 C43 UNL 1 -7.520 -0.536 -2.425 1.00 0.00 C HETATM 76 O33 UNL 1 -8.222 -1.694 -2.670 1.00 0.00 O HETATM 77 C44 UNL 1 -8.549 -2.080 -3.982 1.00 0.00 C HETATM 78 C45 UNL 1 -9.308 -3.333 -4.235 1.00 0.00 C HETATM 79 O34 UNL 1 -8.171 -1.321 -4.905 1.00 0.00 O HETATM 80 C46 UNL 1 -6.105 -0.919 -1.952 1.00 0.00 C HETATM 81 O35 UNL 1 -5.576 -1.735 -2.949 1.00 0.00 O HETATM 82 C47 UNL 1 -2.258 1.496 -0.774 1.00 0.00 C HETATM 83 O36 UNL 1 -2.069 1.320 0.596 1.00 0.00 O HETATM 84 C48 UNL 1 -2.325 2.325 1.524 1.00 0.00 C HETATM 85 C49 UNL 1 -2.102 2.070 2.969 1.00 0.00 C HETATM 86 O37 UNL 1 -2.743 3.419 1.084 1.00 0.00 O HETATM 87 C50 UNL 1 -0.852 1.337 -1.401 1.00 0.00 C HETATM 88 O38 UNL 1 -0.056 2.427 -1.217 1.00 0.00 O HETATM 89 C51 UNL 1 2.744 0.783 0.401 1.00 0.00 C HETATM 90 O39 UNL 1 2.102 1.899 0.861 1.00 0.00 O HETATM 91 C52 UNL 1 3.783 0.994 -0.640 1.00 0.00 C HETATM 92 N1 UNL 1 3.216 1.422 -1.890 1.00 0.00 N HETATM 93 C53 UNL 1 3.496 2.697 -2.426 1.00 0.00 C HETATM 94 C54 UNL 1 2.884 3.090 -3.717 1.00 0.00 C HETATM 95 O40 UNL 1 4.260 3.461 -1.781 1.00 0.00 O HETATM 96 C55 UNL 1 6.963 0.949 1.159 1.00 0.00 C HETATM 97 O41 UNL 1 7.944 1.731 0.501 1.00 0.00 O HETATM 98 C56 UNL 1 7.726 3.087 0.234 1.00 0.00 C HETATM 99 C57 UNL 1 8.764 3.893 -0.457 1.00 0.00 C HETATM 100 O42 UNL 1 6.660 3.649 0.568 1.00 0.00 O HETATM 101 C58 UNL 1 7.509 0.607 2.519 1.00 0.00 C HETATM 102 O43 UNL 1 8.177 1.686 3.094 1.00 0.00 O HETATM 103 C59 UNL 1 11.271 1.090 1.826 1.00 0.00 C HETATM 104 O44 UNL 1 12.067 1.543 2.876 1.00 0.00 O HETATM 105 C60 UNL 1 11.850 2.741 3.511 1.00 0.00 C HETATM 106 C61 UNL 1 12.646 3.291 4.630 1.00 0.00 C HETATM 107 O45 UNL 1 10.871 3.445 3.100 1.00 0.00 O HETATM 108 C62 UNL 1 12.115 1.030 0.559 1.00 0.00 C HETATM 109 O46 UNL 1 12.699 2.261 0.389 1.00 0.00 O HETATM 110 C63 UNL 1 16.157 -1.073 -0.214 1.00 0.00 C HETATM 111 O47 UNL 1 17.324 -0.794 0.534 1.00 0.00 O HETATM 112 C64 UNL 1 17.642 -1.491 1.675 1.00 0.00 C HETATM 113 C65 UNL 1 18.872 -1.157 2.422 1.00 0.00 C HETATM 114 O48 UNL 1 16.869 -2.397 2.045 1.00 0.00 O HETATM 115 C66 UNL 1 16.514 -1.288 -1.635 1.00 0.00 C HETATM 116 O49 UNL 1 17.850 -1.473 -1.900 1.00 0.00 O HETATM 117 H1 UNL 1 15.026 -1.790 -4.432 1.00 0.00 H HETATM 118 H2 UNL 1 13.335 -1.180 -4.285 1.00 0.00 H HETATM 119 H3 UNL 1 14.585 -0.059 -4.886 1.00 0.00 H HETATM 120 H4 UNL 1 16.505 -0.365 -3.532 1.00 0.00 H HETATM 121 H5 UNL 1 15.135 2.159 -0.825 1.00 0.00 H HETATM 122 H6 UNL 1 17.339 2.828 -0.763 1.00 0.00 H HETATM 123 H7 UNL 1 17.997 1.227 -0.394 1.00 0.00 H HETATM 124 H8 UNL 1 17.309 3.033 1.399 1.00 0.00 H HETATM 125 H9 UNL 1 15.325 0.391 1.024 1.00 0.00 H HETATM 126 H10 UNL 1 13.618 0.061 1.684 1.00 0.00 H HETATM 127 H11 UNL 1 12.397 -1.286 2.748 1.00 0.00 H HETATM 128 H12 UNL 1 10.184 -2.784 1.175 1.00 0.00 H HETATM 129 H13 UNL 1 10.376 -2.614 3.014 1.00 0.00 H HETATM 130 H14 UNL 1 11.682 -4.261 1.134 1.00 0.00 H HETATM 131 H15 UNL 1 10.461 -0.265 3.273 1.00 0.00 H HETATM 132 H16 UNL 1 8.786 -0.725 3.527 1.00 0.00 H HETATM 133 H17 UNL 1 8.400 -1.469 0.254 1.00 0.00 H HETATM 134 H18 UNL 1 7.471 -3.616 0.272 1.00 0.00 H HETATM 135 H19 UNL 1 5.852 -3.067 0.752 1.00 0.00 H HETATM 136 H20 UNL 1 5.948 -3.477 -1.415 1.00 0.00 H HETATM 137 H21 UNL 1 6.814 -0.001 -0.691 1.00 0.00 H HETATM 138 H22 UNL 1 5.267 -0.122 -1.581 1.00 0.00 H HETATM 139 H23 UNL 1 3.196 -1.819 0.781 1.00 0.00 H HETATM 140 H24 UNL 1 2.538 -3.650 -0.762 1.00 0.00 H HETATM 141 H25 UNL 1 1.354 -2.558 -1.547 1.00 0.00 H HETATM 142 H26 UNL 1 0.841 -3.988 0.603 1.00 0.00 H HETATM 143 H27 UNL 1 1.129 -0.496 0.867 1.00 0.00 H HETATM 144 H28 UNL 1 -0.503 -0.034 0.216 1.00 0.00 H HETATM 145 H29 UNL 1 -2.888 -1.663 -1.868 1.00 0.00 H HETATM 146 H30 UNL 1 -2.110 -0.991 1.039 1.00 0.00 H HETATM 147 H31 UNL 1 -3.672 -1.622 0.482 1.00 0.00 H HETATM 148 H32 UNL 1 -2.722 -3.477 0.731 1.00 0.00 H HETATM 149 H33 UNL 1 -3.066 0.521 -2.462 1.00 0.00 H HETATM 150 H34 UNL 1 -4.741 0.459 -2.921 1.00 0.00 H HETATM 151 H35 UNL 1 -6.645 0.956 0.041 1.00 0.00 H HETATM 152 H36 UNL 1 -6.245 4.306 -0.820 1.00 0.00 H HETATM 153 H37 UNL 1 -8.795 1.085 -2.125 1.00 0.00 H HETATM 154 H38 UNL 1 -10.569 0.714 -1.565 1.00 0.00 H HETATM 155 H39 UNL 1 -12.396 1.638 1.356 1.00 0.00 H HETATM 156 H40 UNL 1 -13.417 2.632 -0.793 1.00 0.00 H HETATM 157 H41 UNL 1 -12.028 2.071 -1.715 1.00 0.00 H HETATM 158 H42 UNL 1 -12.176 4.158 -0.113 1.00 0.00 H HETATM 159 H43 UNL 1 -13.107 -0.041 -1.105 1.00 0.00 H HETATM 160 H44 UNL 1 -14.984 -0.365 -1.337 1.00 0.00 H HETATM 161 H45 UNL 1 -16.533 -2.073 -1.753 1.00 0.00 H HETATM 162 H46 UNL 1 -17.208 -3.562 0.845 1.00 0.00 H HETATM 163 H47 UNL 1 -17.872 -3.938 -0.750 1.00 0.00 H HETATM 164 H48 UNL 1 -15.257 -3.722 -1.110 1.00 0.00 H HETATM 165 H49 UNL 1 -18.482 -0.874 -1.333 1.00 0.00 H HETATM 166 H50 UNL 1 -20.803 -2.728 0.160 1.00 0.00 H HETATM 167 H51 UNL 1 -20.501 -1.166 -0.748 1.00 0.00 H HETATM 168 H52 UNL 1 -19.839 -2.706 -1.338 1.00 0.00 H HETATM 169 H53 UNL 1 -17.207 -0.523 1.450 1.00 0.00 H HETATM 170 H54 UNL 1 -20.896 2.046 1.680 1.00 0.00 H HETATM 171 H55 UNL 1 -19.854 2.783 2.917 1.00 0.00 H HETATM 172 H56 UNL 1 -20.839 1.363 3.354 1.00 0.00 H HETATM 173 H57 UNL 1 -16.826 0.903 -1.197 1.00 0.00 H HETATM 174 H58 UNL 1 -16.688 2.069 1.200 1.00 0.00 H HETATM 175 H59 UNL 1 -12.756 -2.079 0.289 1.00 0.00 H HETATM 176 H60 UNL 1 -12.046 -1.181 4.738 1.00 0.00 H HETATM 177 H61 UNL 1 -10.566 -0.555 3.970 1.00 0.00 H HETATM 178 H62 UNL 1 -10.584 -2.277 4.438 1.00 0.00 H HETATM 179 H63 UNL 1 -11.504 -1.386 -1.651 1.00 0.00 H HETATM 180 H64 UNL 1 -10.642 -3.065 -0.166 1.00 0.00 H HETATM 181 H65 UNL 1 -7.309 -0.041 -3.424 1.00 0.00 H HETATM 182 H66 UNL 1 -10.304 -3.023 -4.615 1.00 0.00 H HETATM 183 H67 UNL 1 -8.802 -3.900 -5.055 1.00 0.00 H HETATM 184 H68 UNL 1 -9.405 -3.929 -3.320 1.00 0.00 H HETATM 185 H69 UNL 1 -6.120 -1.480 -1.019 1.00 0.00 H HETATM 186 H70 UNL 1 -5.785 -2.683 -2.839 1.00 0.00 H HETATM 187 H71 UNL 1 -2.634 2.470 -1.066 1.00 0.00 H HETATM 188 H72 UNL 1 -1.545 2.901 3.452 1.00 0.00 H HETATM 189 H73 UNL 1 -3.073 1.880 3.436 1.00 0.00 H HETATM 190 H74 UNL 1 -1.482 1.176 3.095 1.00 0.00 H HETATM 191 H75 UNL 1 -1.024 1.241 -2.503 1.00 0.00 H HETATM 192 H76 UNL 1 -0.322 3.142 -1.828 1.00 0.00 H HETATM 193 H77 UNL 1 3.304 0.363 1.302 1.00 0.00 H HETATM 194 H78 UNL 1 2.482 2.268 1.697 1.00 0.00 H HETATM 195 H79 UNL 1 4.513 1.793 -0.355 1.00 0.00 H HETATM 196 H80 UNL 1 2.601 0.779 -2.421 1.00 0.00 H HETATM 197 H81 UNL 1 3.702 3.488 -4.357 1.00 0.00 H HETATM 198 H82 UNL 1 2.127 3.897 -3.578 1.00 0.00 H HETATM 199 H83 UNL 1 2.445 2.191 -4.180 1.00 0.00 H HETATM 200 H84 UNL 1 6.118 1.637 1.359 1.00 0.00 H HETATM 201 H85 UNL 1 8.699 4.929 -0.041 1.00 0.00 H HETATM 202 H86 UNL 1 9.779 3.445 -0.251 1.00 0.00 H HETATM 203 H87 UNL 1 8.576 3.967 -1.565 1.00 0.00 H HETATM 204 H88 UNL 1 6.697 0.329 3.238 1.00 0.00 H HETATM 205 H89 UNL 1 7.728 2.036 3.904 1.00 0.00 H HETATM 206 H90 UNL 1 10.463 1.837 1.596 1.00 0.00 H HETATM 207 H91 UNL 1 12.978 2.461 5.274 1.00 0.00 H HETATM 208 H92 UNL 1 12.027 3.960 5.266 1.00 0.00 H HETATM 209 H93 UNL 1 13.562 3.818 4.270 1.00 0.00 H HETATM 210 H94 UNL 1 11.505 0.809 -0.339 1.00 0.00 H HETATM 211 H95 UNL 1 12.652 2.609 -0.540 1.00 0.00 H HETATM 212 H96 UNL 1 15.601 -1.914 0.259 1.00 0.00 H HETATM 213 H97 UNL 1 19.770 -1.112 1.805 1.00 0.00 H HETATM 214 H98 UNL 1 19.053 -1.860 3.271 1.00 0.00 H HETATM 215 H99 UNL 1 18.771 -0.131 2.886 1.00 0.00 H HETATM 216 HA0 UNL 1 16.010 -2.253 -1.951 1.00 0.00 H HETATM 217 HA1 UNL 1 18.090 -2.414 -2.063 1.00 0.00 H CONECT 1 2 117 118 119 CONECT 2 3 CONECT 3 4 115 120 CONECT 4 5 CONECT 5 6 8 121 CONECT 6 7 122 123 CONECT 7 124 CONECT 8 9 110 125 CONECT 9 10 CONECT 10 11 108 126 CONECT 11 12 CONECT 12 13 15 127 CONECT 13 14 128 129 CONECT 14 130 CONECT 15 16 103 131 CONECT 16 17 CONECT 17 18 101 132 CONECT 18 19 CONECT 19 20 22 133 CONECT 20 21 134 135 CONECT 21 136 CONECT 22 23 96 137 CONECT 23 24 CONECT 24 25 91 138 CONECT 25 26 CONECT 26 27 29 139 CONECT 27 28 140 141 CONECT 28 142 CONECT 29 30 89 143 CONECT 30 31 CONECT 31 32 87 144 CONECT 32 33 CONECT 33 34 36 145 CONECT 34 35 146 147 CONECT 35 148 CONECT 36 37 82 149 CONECT 37 38 CONECT 38 39 80 150 CONECT 39 40 CONECT 40 41 44 151 CONECT 41 42 42 43 CONECT 43 152 CONECT 44 45 75 153 CONECT 45 46 CONECT 46 47 73 154 CONECT 47 48 CONECT 48 49 51 155 CONECT 49 50 156 157 CONECT 50 158 CONECT 51 52 68 159 CONECT 52 53 CONECT 53 54 66 160 CONECT 54 55 CONECT 55 56 58 161 CONECT 56 57 162 163 CONECT 57 164 CONECT 58 59 61 165 CONECT 59 60 CONECT 60 166 167 168 CONECT 61 62 66 169 CONECT 62 63 CONECT 63 64 65 65 CONECT 64 170 171 172 CONECT 66 67 173 CONECT 67 174 CONECT 68 69 73 175 CONECT 69 70 CONECT 70 71 72 72 CONECT 71 176 177 178 CONECT 73 74 179 CONECT 74 180 CONECT 75 76 80 181 CONECT 76 77 CONECT 77 78 79 79 CONECT 78 182 183 184 CONECT 80 81 185 CONECT 81 186 CONECT 82 83 87 187 CONECT 83 84 CONECT 84 85 86 86 CONECT 85 188 189 190 CONECT 87 88 191 CONECT 88 192 CONECT 89 90 91 193 CONECT 90 194 CONECT 91 92 195 CONECT 92 93 196 CONECT 93 94 95 95 CONECT 94 197 198 199 CONECT 96 97 101 200 CONECT 97 98 CONECT 98 99 100 100 CONECT 99 201 202 203 CONECT 101 102 204 CONECT 102 205 CONECT 103 104 108 206 CONECT 104 105 CONECT 105 106 107 107 CONECT 106 207 208 209 CONECT 108 109 210 CONECT 109 211 CONECT 110 111 115 212 CONECT 111 112 CONECT 112 113 114 114 CONECT 113 213 214 215 CONECT 115 116 216 CONECT 116 217 END SMILES for HMDB0040717 (Acemannan)COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(C(OC7OC(CO)C(OC8OC(CO)C(OC)C(OC(C)=O)C8O)C(OC(C)=O)C7O)C(OC(C)=O)C6O)C(O)=O)C(OC(C)=O)C5O)C(O)C4NC(C)=O)C(OC(C)=O)C3O)C(OC(C)=O)C2O)C(OC(C)=O)C1O INCHI for HMDB0040717 (Acemannan)InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92) 3D Structure for HMDB0040717 (Acemannan) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H101NO49 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1692.492 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1691.544218636 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-(acetyloxy)-3-{[4-(acetyloxy)-5-{[4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[4-(acetyloxy)-6-[(6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-(acetyloxy)-3-{[4-(acetyloxy)-5-{[4-(acetyloxy)-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy}-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[4-(acetyloxy)-6-[(6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-6-{[4-(acetyloxy)-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-acetamido-4-hydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxyoxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 110042-95-0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(C(OC7OC(CO)C(OC8OC(CO)C(OC)C(OC(C)=O)C8O)C(OC(C)=O)C7O)C(OC(C)=O)C6O)C(O)=O)C(OC(C)=O)C5O)C(O)C4NC(C)=O)C(OC(C)=O)C3O)C(OC(C)=O)C2O)C(OC(C)=O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H101NO49/c1-18(75)67-33-34(83)42(26(11-68)102-59(33)110-44-29(14-71)106-63(38(87)51(44)97-21(4)78)113-46-30(15-72)107-64(39(88)53(46)99-23(6)80)111-45-28(13-70)103-60(94-10)35(84)50(45)96-20(3)77)109-61-37(86)52(98-22(5)79)48(32(17-74)105-61)114-66-41(90)55(101-25(8)82)56(57(116-66)58(91)92)115-65-40(89)54(100-24(7)81)47(31(16-73)108-65)112-62-36(85)49(95-19(2)76)43(93-9)27(12-69)104-62/h26-57,59-66,68-74,83-90H,11-17H2,1-10H3,(H,67,75)(H,91,92) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XOYXESIZZFUVRD-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR Spectra
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB020524 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 65032 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Acemannan | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21883405 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1885791 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
