Showing metabocard for Starch, Structure 1 (1,6-{7[1,4-Glc], 4[1,4-Glc]}) (MMDBc0049007)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2022-04-29 22:17:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-09-01 02:15:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0049007 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Starch, Structure 1 (1,6-{7[1,4-Glc], 4[1,4-Glc]}) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-({6-[(6-{[6-({6-[(6-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. Based on a literature review very few articles have been published on 2-({6-[(6-{[6-({6-[(6-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fed14a7f270>
Mrv1652304302200172D
234244 0 0 0 0 999 V2000
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M END
3D SDF for #<Metabolite:0x00007fed14a7f270>
Mrv1652304302200172D
234244 0 0 0 0 999 V2000
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-0.7145 -24.3375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -23.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -23.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
14 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
18 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
31 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
40 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
44 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
51 53 1 0 0 0 0
51 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 0 0 0 0
62 66 1 0 0 0 0
66 67 1 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
66 70 1 0 0 0 0
70 71 1 0 0 0 0
70 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
75 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
81 82 1 0 0 0 0
79 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
88 92 1 0 0 0 0
92 93 1 0 0 0 0
92 94 1 0 0 0 0
94 95 1 0 0 0 0
92 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
99101 1 0 0 0 0
101102 1 0 0 0 0
101103 1 0 0 0 0
103104 1 0 0 0 0
101105 1 0 0 0 0
105106 1 0 0 0 0
105107 1 0 0 0 0
107108 1 0 0 0 0
105109 1 0 0 0 0
109110 1 0 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
112114 1 0 0 0 0
114115 1 0 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
114118 1 0 0 0 0
118119 1 0 0 0 0
118120 1 0 0 0 0
120121 1 0 0 0 0
118122 1 0 0 0 0
122123 1 0 0 0 0
122124 1 0 0 0 0
124125 1 0 0 0 0
125126 1 0 0 0 0
125127 1 0 0 0 0
127128 1 0 0 0 0
127129 1 0 0 0 0
129130 1 0 0 0 0
127131 1 0 0 0 0
131132 1 0 0 0 0
131133 1 0 0 0 0
133134 1 0 0 0 0
131135 1 0 0 0 0
135136 1 0 0 0 0
135137 1 0 0 0 0
137138 1 0 0 0 0
135139 1 0 0 0 0
139140 1 0 0 0 0
125140 1 0 0 0 0
140141 1 0 0 0 0
140142 1 0 0 0 0
142143 1 0 0 0 0
142144 1 0 0 0 0
142145 1 0 0 0 0
145146 1 0 0 0 0
122147 1 0 0 0 0
147148 1 0 0 0 0
112148 1 0 0 0 0
148149 1 0 0 0 0
148150 1 0 0 0 0
150151 1 0 0 0 0
150152 1 0 0 0 0
150153 1 0 0 0 0
153154 1 0 0 0 0
109155 1 0 0 0 0
155156 1 0 0 0 0
99156 1 0 0 0 0
156157 1 0 0 0 0
156158 1 0 0 0 0
158159 1 0 0 0 0
158160 1 0 0 0 0
158161 1 0 0 0 0
161162 1 0 0 0 0
96163 1 0 0 0 0
163164 1 0 0 0 0
86164 1 0 0 0 0
164165 1 0 0 0 0
164166 1 0 0 0 0
166167 1 0 0 0 0
166168 1 0 0 0 0
166169 1 0 0 0 0
169170 1 0 0 0 0
83171 1 0 0 0 0
171172 1 0 0 0 0
73172 1 0 0 0 0
172173 1 0 0 0 0
172174 1 0 0 0 0
174175 1 0 0 0 0
174176 1 0 0 0 0
174177 1 0 0 0 0
177178 1 0 0 0 0
70179 1 0 0 0 0
179180 1 0 0 0 0
60180 1 0 0 0 0
180181 1 0 0 0 0
180182 1 0 0 0 0
182183 1 0 0 0 0
182184 1 0 0 0 0
182185 1 0 0 0 0
185186 1 0 0 0 0
57187 1 0 0 0 0
187188 1 0 0 0 0
187189 1 0 0 0 0
189190 1 0 0 0 0
187191 1 0 0 0 0
191192 1 0 0 0 0
191193 1 0 0 0 0
193194 1 0 0 0 0
191195 1 0 0 0 0
54195 1 0 0 0 0
195196 1 0 0 0 0
195197 1 0 0 0 0
197198 1 0 0 0 0
48199 1 0 0 0 0
199200 1 0 0 0 0
38200 1 0 0 0 0
200201 1 0 0 0 0
200202 1 0 0 0 0
202203 1 0 0 0 0
202204 1 0 0 0 0
202205 1 0 0 0 0
205206 1 0 0 0 0
35207 1 0 0 0 0
207208 1 0 0 0 0
25208 1 0 0 0 0
208209 1 0 0 0 0
208210 1 0 0 0 0
210211 1 0 0 0 0
210212 1 0 0 0 0
210213 1 0 0 0 0
213214 1 0 0 0 0
22215 1 0 0 0 0
215216 1 0 0 0 0
12216 1 0 0 0 0
216217 1 0 0 0 0
216218 1 0 0 0 0
218219 1 0 0 0 0
218220 1 0 0 0 0
218221 1 0 0 0 0
221222 1 0 0 0 0
9223 1 0 0 0 0
223224 1 0 0 0 0
223225 1 0 0 0 0
225226 1 0 0 0 0
223227 1 0 0 0 0
227228 1 0 0 0 0
227229 1 0 0 0 0
229230 1 0 0 0 0
227231 1 0 0 0 0
6231 1 0 0 0 0
231232 1 0 0 0 0
231233 1 0 0 0 0
233234 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0049007
> <DATABASE_NAME>
MIME
> <SMILES>
[H]OC([H])([H])C1([H])OC([H])(OC2([H])C([H])(O[H])C([H])(O[H])C([H])(OC3([H])C([H])(O[H])C([H])(O[H])C([H])(OC4([H])C([H])(O[H])C([H])(O[H])C([H])(OC([H])([H])C5([H])OC([H])(OC6([H])C([H])(O[H])C([H])(O[H])C([H])(OC7([H])C([H])(O[H])C([H])(O[H])C([H])(OC8([H])C([H])(O[H])C([H])(O[H])C([H])(OC9([H])C([H])(O[H])C([H])(O[H])C([H])(OC%10([H])C([H])(O[H])C([H])(O[H])C([H])(OC%11([H])C([H])(O[H])C([H])(O[H])C([H])(O[H])OC%11([H])C([H])([H])O[H])OC%10([H])C([H])([H])O[H])OC9([H])C([H])([H])O[H])OC8([H])C([H])([H])O[H])OC7([H])C([H])([H])O[H])OC6([H])C([H])([H])O[H])C([H])(O[H])C([H])(O[H])C5([H])O[H])OC4([H])C([H])([H])O[H])OC3([H])C([H])([H])O[H])OC2([H])C([H])([H])O[H])C([H])(O[H])C([H])(O[H])C1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C66H112O56/c67-1-12-23(77)25(79)37(91)58(104-12)115-49-15(4-70)107-62(41(95)29(49)83)119-52-18(7-73)109-61(43(97)32(52)86)117-48-14(3-69)105-57(39(93)28(48)82)102-11-22-24(78)26(80)38(92)59(113-22)116-50-16(5-71)108-63(42(96)30(50)84)120-53-19(8-74)111-65(45(99)33(53)87)122-55-21(10-76)112-66(46(100)35(55)89)121-54-20(9-75)110-64(44(98)34(54)88)118-51-17(6-72)106-60(40(94)31(51)85)114-47-13(2-68)103-56(101)36(90)27(47)81/h12-101H,1-11H2
> <INCHI_KEY>
RZGVYAOTXSCCGK-UHFFFAOYSA-N
> <FORMULA>
C66H112O56
> <MOLECULAR_WEIGHT>
1801.566
> <EXACT_MASS>
1800.591622326
> <JCHEM_ACCEPTOR_COUNT>
56
> <JCHEM_ATOM_COUNT>
234
> <JCHEM_AVERAGE_POLARIZABILITY>
171.8455516745039
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
35
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-({6-[(6-{[6-({6-[(6-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-2.12
> <JCHEM_LOGP>
-20.640895674666663
> <ALOGPS_LOGS>
-0.65
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.640739928595007
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.131159730645955
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947988065878426
> <JCHEM_POLAR_SURFACE_AREA>
901.8800000000006
> <JCHEM_REFRACTIVITY>
360.0563999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.05e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(6-{[6-({6-[(6-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007fed14a7f270>HEADER PROTEIN 30-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 30-APR-22 0 HETATM 1 H UNK 0 -2.667 -40.040 0.000 0.00 0.00 H+0 HETATM 2 O UNK 0 -2.667 -41.580 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.334 -42.350 0.000 0.00 0.00 C+0 HETATM 4 H UNK 0 0.204 -42.260 0.000 0.00 0.00 H+0 HETATM 5 H UNK 0 -0.487 -41.063 0.000 0.00 0.00 H+0 HETATM 6 C UNK 0 -1.334 -43.890 0.000 0.00 0.00 C+0 HETATM 7 H UNK 0 -2.667 -43.120 0.000 0.00 0.00 H+0 HETATM 8 O UNK 0 -0.000 -44.660 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.000 -46.200 0.000 0.00 0.00 C+0 HETATM 10 H UNK 0 -0.000 -47.740 0.000 0.00 0.00 H+0 HETATM 11 O UNK 0 1.334 -46.970 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 2.667 -46.200 0.000 0.00 0.00 C+0 HETATM 13 H UNK 0 2.667 -47.740 0.000 0.00 0.00 H+0 HETATM 14 C UNK 0 2.667 -44.660 0.000 0.00 0.00 C+0 HETATM 15 H UNK 0 1.334 -45.430 0.000 0.00 0.00 H+0 HETATM 16 O UNK 0 1.334 -43.890 0.000 0.00 0.00 O+0 HETATM 17 H UNK 0 1.334 -42.350 0.000 0.00 0.00 H+0 HETATM 18 C UNK 0 4.001 -43.890 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 5.335 -43.120 0.000 0.00 0.00 H+0 HETATM 20 O UNK 0 4.001 -42.350 0.000 0.00 0.00 O+0 HETATM 21 H UNK 0 3.231 -41.016 0.000 0.00 0.00 H+0 HETATM 22 C UNK 0 5.335 -44.660 0.000 0.00 0.00 C+0 HETATM 23 H UNK 0 6.668 -45.430 0.000 0.00 0.00 H+0 HETATM 24 O UNK 0 6.668 -43.890 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 8.002 -44.660 0.000 0.00 0.00 C+0 HETATM 26 H UNK 0 8.002 -43.120 0.000 0.00 0.00 H+0 HETATM 27 C UNK 0 8.002 -46.200 0.000 0.00 0.00 C+0 HETATM 28 H UNK 0 9.336 -45.430 0.000 0.00 0.00 H+0 HETATM 29 O UNK 0 6.668 -46.970 0.000 0.00 0.00 O+0 HETATM 30 H UNK 0 6.668 -48.510 0.000 0.00 0.00 H+0 HETATM 31 C UNK 0 9.336 -46.970 0.000 0.00 0.00 C+0 HETATM 32 H UNK 0 10.669 -47.740 0.000 0.00 0.00 H+0 HETATM 33 O UNK 0 9.336 -48.510 0.000 0.00 0.00 O+0 HETATM 34 H UNK 0 8.566 -49.844 0.000 0.00 0.00 H+0 HETATM 35 C UNK 0 10.669 -46.200 0.000 0.00 0.00 C+0 HETATM 36 H UNK 0 12.003 -45.430 0.000 0.00 0.00 H+0 HETATM 37 O UNK 0 12.003 -46.970 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 13.337 -46.200 0.000 0.00 0.00 C+0 HETATM 39 H UNK 0 13.337 -47.740 0.000 0.00 0.00 H+0 HETATM 40 C UNK 0 13.337 -44.660 0.000 0.00 0.00 C+0 HETATM 41 H UNK 0 13.337 -43.120 0.000 0.00 0.00 H+0 HETATM 42 O UNK 0 12.003 -43.890 0.000 0.00 0.00 O+0 HETATM 43 H UNK 0 11.233 -42.556 0.000 0.00 0.00 H+0 HETATM 44 C UNK 0 14.670 -43.890 0.000 0.00 0.00 C+0 HETATM 45 H UNK 0 16.004 -43.120 0.000 0.00 0.00 H+0 HETATM 46 O UNK 0 14.670 -42.350 0.000 0.00 0.00 O+0 HETATM 47 H UNK 0 14.670 -40.810 0.000 0.00 0.00 H+0 HETATM 48 C UNK 0 16.004 -44.660 0.000 0.00 0.00 C+0 HETATM 49 H UNK 0 17.338 -45.430 0.000 0.00 0.00 H+0 HETATM 50 O UNK 0 17.338 -43.890 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 18.672 -44.660 0.000 0.00 0.00 C+0 HETATM 52 H UNK 0 18.939 -46.177 0.000 0.00 0.00 H+0 HETATM 53 H UNK 0 19.851 -45.650 0.000 0.00 0.00 H+0 HETATM 54 C UNK 0 20.005 -43.890 0.000 0.00 0.00 C+0 HETATM 55 H UNK 0 18.672 -43.120 0.000 0.00 0.00 H+0 HETATM 56 O UNK 0 21.339 -44.660 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 22.673 -43.890 0.000 0.00 0.00 C+0 HETATM 58 H UNK 0 24.006 -43.120 0.000 0.00 0.00 H+0 HETATM 59 O UNK 0 24.006 -44.660 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 24.006 -46.200 0.000 0.00 0.00 C+0 HETATM 61 H UNK 0 25.340 -45.430 0.000 0.00 0.00 H+0 HETATM 62 C UNK 0 22.673 -46.970 0.000 0.00 0.00 C+0 HETATM 63 H UNK 0 22.673 -45.430 0.000 0.00 0.00 H+0 HETATM 64 O UNK 0 21.339 -46.200 0.000 0.00 0.00 O+0 HETATM 65 H UNK 0 20.684 -47.594 0.000 0.00 0.00 H+0 HETATM 66 C UNK 0 22.673 -48.510 0.000 0.00 0.00 C+0 HETATM 67 H UNK 0 22.673 -50.050 0.000 0.00 0.00 H+0 HETATM 68 O UNK 0 21.339 -49.280 0.000 0.00 0.00 O+0 HETATM 69 H UNK 0 20.170 -50.282 0.000 0.00 0.00 H+0 HETATM 70 C UNK 0 24.006 -49.280 0.000 0.00 0.00 C+0 HETATM 71 H UNK 0 25.340 -50.050 0.000 0.00 0.00 H+0 HETATM 72 O UNK 0 24.006 -50.820 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 25.340 -51.590 0.000 0.00 0.00 C+0 HETATM 74 H UNK 0 24.006 -52.360 0.000 0.00 0.00 H+0 HETATM 75 C UNK 0 26.674 -50.820 0.000 0.00 0.00 C+0 HETATM 76 H UNK 0 26.674 -52.360 0.000 0.00 0.00 H+0 HETATM 77 O UNK 0 26.674 -49.280 0.000 0.00 0.00 O+0 HETATM 78 H UNK 0 28.007 -48.510 0.000 0.00 0.00 H+0 HETATM 79 C UNK 0 28.007 -51.590 0.000 0.00 0.00 C+0 HETATM 80 H UNK 0 29.341 -52.360 0.000 0.00 0.00 H+0 HETATM 81 O UNK 0 29.341 -50.820 0.000 0.00 0.00 O+0 HETATM 82 H UNK 0 30.111 -49.486 0.000 0.00 0.00 H+0 HETATM 83 C UNK 0 28.007 -53.130 0.000 0.00 0.00 C+0 HETATM 84 H UNK 0 28.007 -54.670 0.000 0.00 0.00 H+0 HETATM 85 O UNK 0 29.341 -53.900 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 29.341 -55.440 0.000 0.00 0.00 C+0 HETATM 87 H UNK 0 30.675 -54.670 0.000 0.00 0.00 H+0 HETATM 88 C UNK 0 28.007 -56.210 0.000 0.00 0.00 C+0 HETATM 89 H UNK 0 26.674 -56.980 0.000 0.00 0.00 H+0 HETATM 90 O UNK 0 26.674 -55.440 0.000 0.00 0.00 O+0 HETATM 91 H UNK 0 25.134 -55.440 0.000 0.00 0.00 H+0 HETATM 92 C UNK 0 28.007 -57.750 0.000 0.00 0.00 C+0 HETATM 93 H UNK 0 28.007 -59.290 0.000 0.00 0.00 H+0 HETATM 94 O UNK 0 26.674 -58.520 0.000 0.00 0.00 O+0 HETATM 95 H UNK 0 25.340 -59.290 0.000 0.00 0.00 H+0 HETATM 96 C UNK 0 29.341 -58.520 0.000 0.00 0.00 C+0 HETATM 97 H UNK 0 30.675 -59.290 0.000 0.00 0.00 H+0 HETATM 98 O UNK 0 29.341 -60.060 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 30.675 -60.830 0.000 0.00 0.00 C+0 HETATM 100 H UNK 0 29.341 -61.600 0.000 0.00 0.00 H+0 HETATM 101 C UNK 0 32.008 -60.060 0.000 0.00 0.00 C+0 HETATM 102 H UNK 0 33.342 -59.290 0.000 0.00 0.00 H+0 HETATM 103 O UNK 0 32.008 -58.520 0.000 0.00 0.00 O+0 HETATM 104 H UNK 0 32.778 -57.186 0.000 0.00 0.00 H+0 HETATM 105 C UNK 0 33.342 -60.830 0.000 0.00 0.00 C+0 HETATM 106 H UNK 0 34.676 -61.600 0.000 0.00 0.00 H+0 HETATM 107 O UNK 0 34.676 -60.060 0.000 0.00 0.00 O+0 HETATM 108 H UNK 0 36.009 -59.290 0.000 0.00 0.00 H+0 HETATM 109 C UNK 0 33.342 -62.370 0.000 0.00 0.00 C+0 HETATM 110 H UNK 0 33.342 -63.910 0.000 0.00 0.00 H+0 HETATM 111 O UNK 0 34.676 -63.140 0.000 0.00 0.00 O+0 HETATM 112 C UNK 0 34.676 -64.680 0.000 0.00 0.00 C+0 HETATM 113 H UNK 0 36.009 -63.910 0.000 0.00 0.00 H+0 HETATM 114 C UNK 0 33.342 -65.450 0.000 0.00 0.00 C+0 HETATM 115 H UNK 0 34.676 -66.220 0.000 0.00 0.00 H+0 HETATM 116 O UNK 0 32.008 -64.680 0.000 0.00 0.00 O+0 HETATM 117 H UNK 0 30.675 -65.450 0.000 0.00 0.00 H+0 HETATM 118 C UNK 0 33.342 -66.990 0.000 0.00 0.00 C+0 HETATM 119 H UNK 0 33.342 -68.530 0.000 0.00 0.00 H+0 HETATM 120 O UNK 0 32.008 -67.760 0.000 0.00 0.00 O+0 HETATM 121 H UNK 0 30.468 -67.760 0.000 0.00 0.00 H+0 HETATM 122 C UNK 0 34.676 -67.760 0.000 0.00 0.00 C+0 HETATM 123 H UNK 0 36.009 -68.530 0.000 0.00 0.00 H+0 HETATM 124 O UNK 0 34.676 -69.300 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 36.009 -70.070 0.000 0.00 0.00 C+0 HETATM 126 H UNK 0 34.676 -70.840 0.000 0.00 0.00 H+0 HETATM 127 C UNK 0 37.343 -69.300 0.000 0.00 0.00 C+0 HETATM 128 H UNK 0 38.677 -68.530 0.000 0.00 0.00 H+0 HETATM 129 O UNK 0 37.343 -67.760 0.000 0.00 0.00 O+0 HETATM 130 H UNK 0 38.113 -66.426 0.000 0.00 0.00 H+0 HETATM 131 C UNK 0 38.677 -70.070 0.000 0.00 0.00 C+0 HETATM 132 H UNK 0 40.010 -70.840 0.000 0.00 0.00 H+0 HETATM 133 O UNK 0 40.010 -69.300 0.000 0.00 0.00 O+0 HETATM 134 H UNK 0 41.344 -68.530 0.000 0.00 0.00 H+0 HETATM 135 C UNK 0 38.677 -71.610 0.000 0.00 0.00 C+0 HETATM 136 H UNK 0 38.677 -73.150 0.000 0.00 0.00 H+0 HETATM 137 O UNK 0 40.010 -72.380 0.000 0.00 0.00 O+0 HETATM 138 H UNK 0 41.344 -73.150 0.000 0.00 0.00 H+0 HETATM 139 O UNK 0 37.343 -72.380 0.000 0.00 0.00 O+0 HETATM 140 C UNK 0 36.009 -71.610 0.000 0.00 0.00 C+0 HETATM 141 H UNK 0 37.343 -70.840 0.000 0.00 0.00 H+0 HETATM 142 C UNK 0 34.676 -72.380 0.000 0.00 0.00 C+0 HETATM 143 H UNK 0 33.229 -71.853 0.000 0.00 0.00 H+0 HETATM 144 H UNK 0 33.229 -72.907 0.000 0.00 0.00 H+0 HETATM 145 O UNK 0 34.676 -73.920 0.000 0.00 0.00 O+0 HETATM 146 H UNK 0 35.387 -75.286 0.000 0.00 0.00 H+0 HETATM 147 O UNK 0 36.009 -66.990 0.000 0.00 0.00 O+0 HETATM 148 C UNK 0 36.009 -65.450 0.000 0.00 0.00 C+0 HETATM 149 H UNK 0 37.343 -66.220 0.000 0.00 0.00 H+0 HETATM 150 C UNK 0 37.343 -64.680 0.000 0.00 0.00 C+0 HETATM 151 H UNK 0 38.523 -63.690 0.000 0.00 0.00 H+0 HETATM 152 H UNK 0 37.610 -63.163 0.000 0.00 0.00 H+0 HETATM 153 O UNK 0 38.677 -65.450 0.000 0.00 0.00 O+0 HETATM 154 H UNK 0 40.180 -65.783 0.000 0.00 0.00 H+0 HETATM 155 O UNK 0 32.008 -63.140 0.000 0.00 0.00 O+0 HETATM 156 C UNK 0 30.675 -62.370 0.000 0.00 0.00 C+0 HETATM 157 H UNK 0 32.008 -61.600 0.000 0.00 0.00 H+0 HETATM 158 C UNK 0 29.341 -63.140 0.000 0.00 0.00 C+0 HETATM 159 H UNK 0 28.650 -64.516 0.000 0.00 0.00 H+0 HETATM 160 H UNK 0 30.032 -64.516 0.000 0.00 0.00 H+0 HETATM 161 O UNK 0 28.007 -62.370 0.000 0.00 0.00 O+0 HETATM 162 H UNK 0 26.467 -62.370 0.000 0.00 0.00 H+0 HETATM 163 O UNK 0 30.675 -57.750 0.000 0.00 0.00 O+0 HETATM 164 C UNK 0 30.675 -56.210 0.000 0.00 0.00 C+0 HETATM 165 H UNK 0 32.008 -56.980 0.000 0.00 0.00 H+0 HETATM 166 C UNK 0 32.008 -55.440 0.000 0.00 0.00 C+0 HETATM 167 H UNK 0 33.188 -54.450 0.000 0.00 0.00 H+0 HETATM 168 H UNK 0 32.276 -53.923 0.000 0.00 0.00 H+0 HETATM 169 O UNK 0 33.342 -56.210 0.000 0.00 0.00 O+0 HETATM 170 H UNK 0 34.845 -56.543 0.000 0.00 0.00 H+0 HETATM 171 O UNK 0 26.674 -53.900 0.000 0.00 0.00 O+0 HETATM 172 C UNK 0 25.340 -53.130 0.000 0.00 0.00 C+0 HETATM 173 H UNK 0 25.340 -54.670 0.000 0.00 0.00 H+0 HETATM 174 C UNK 0 24.006 -53.900 0.000 0.00 0.00 C+0 HETATM 175 H UNK 0 22.827 -54.890 0.000 0.00 0.00 H+0 HETATM 176 H UNK 0 23.739 -55.417 0.000 0.00 0.00 H+0 HETATM 177 O UNK 0 22.673 -53.130 0.000 0.00 0.00 O+0 HETATM 178 H UNK 0 21.307 -52.419 0.000 0.00 0.00 H+0 HETATM 179 O UNK 0 25.340 -48.510 0.000 0.00 0.00 O+0 HETATM 180 C UNK 0 25.340 -46.970 0.000 0.00 0.00 C+0 HETATM 181 H UNK 0 26.674 -47.740 0.000 0.00 0.00 H+0 HETATM 182 C UNK 0 26.674 -46.200 0.000 0.00 0.00 C+0 HETATM 183 H UNK 0 28.121 -46.727 0.000 0.00 0.00 H+0 HETATM 184 H UNK 0 28.121 -45.673 0.000 0.00 0.00 H+0 HETATM 185 O UNK 0 26.674 -44.660 0.000 0.00 0.00 O+0 HETATM 186 H UNK 0 26.741 -43.121 0.000 0.00 0.00 H+0 HETATM 187 C UNK 0 22.673 -42.350 0.000 0.00 0.00 C+0 HETATM 188 H UNK 0 22.673 -40.810 0.000 0.00 0.00 H+0 HETATM 189 O UNK 0 24.006 -41.580 0.000 0.00 0.00 O+0 HETATM 190 H UNK 0 25.340 -40.810 0.000 0.00 0.00 H+0 HETATM 191 C UNK 0 21.339 -41.580 0.000 0.00 0.00 C+0 HETATM 192 H UNK 0 20.005 -40.810 0.000 0.00 0.00 H+0 HETATM 193 O UNK 0 21.339 -40.040 0.000 0.00 0.00 O+0 HETATM 194 H UNK 0 21.339 -38.500 0.000 0.00 0.00 H+0 HETATM 195 C UNK 0 20.005 -42.350 0.000 0.00 0.00 C+0 HETATM 196 H UNK 0 21.339 -43.120 0.000 0.00 0.00 H+0 HETATM 197 O UNK 0 18.672 -41.580 0.000 0.00 0.00 O+0 HETATM 198 H UNK 0 17.338 -40.810 0.000 0.00 0.00 H+0 HETATM 199 O UNK 0 16.004 -46.200 0.000 0.00 0.00 O+0 HETATM 200 C UNK 0 14.670 -46.970 0.000 0.00 0.00 C+0 HETATM 201 H UNK 0 14.670 -45.430 0.000 0.00 0.00 H+0 HETATM 202 C UNK 0 14.670 -48.510 0.000 0.00 0.00 C+0 HETATM 203 H UNK 0 13.491 -49.500 0.000 0.00 0.00 H+0 HETATM 204 H UNK 0 14.403 -50.027 0.000 0.00 0.00 H+0 HETATM 205 O UNK 0 16.004 -49.280 0.000 0.00 0.00 O+0 HETATM 206 H UNK 0 17.543 -49.347 0.000 0.00 0.00 H+0 HETATM 207 O UNK 0 10.669 -44.660 0.000 0.00 0.00 O+0 HETATM 208 C UNK 0 9.336 -43.890 0.000 0.00 0.00 C+0 HETATM 209 H UNK 0 10.669 -43.120 0.000 0.00 0.00 H+0 HETATM 210 C UNK 0 9.336 -42.350 0.000 0.00 0.00 C+0 HETATM 211 H UNK 0 10.515 -41.360 0.000 0.00 0.00 H+0 HETATM 212 H UNK 0 9.603 -40.833 0.000 0.00 0.00 H+0 HETATM 213 O UNK 0 8.002 -41.580 0.000 0.00 0.00 O+0 HETATM 214 H UNK 0 6.703 -40.753 0.000 0.00 0.00 H+0 HETATM 215 O UNK 0 5.335 -46.200 0.000 0.00 0.00 O+0 HETATM 216 C UNK 0 4.001 -46.970 0.000 0.00 0.00 C+0 HETATM 217 H UNK 0 4.001 -45.430 0.000 0.00 0.00 H+0 HETATM 218 C UNK 0 4.001 -48.510 0.000 0.00 0.00 C+0 HETATM 219 H UNK 0 4.847 -49.797 0.000 0.00 0.00 H+0 HETATM 220 H UNK 0 5.538 -48.600 0.000 0.00 0.00 H+0 HETATM 221 O UNK 0 2.667 -49.280 0.000 0.00 0.00 O+0 HETATM 222 H UNK 0 1.897 -50.614 0.000 0.00 0.00 H+0 HETATM 223 C UNK 0 -1.334 -46.970 0.000 0.00 0.00 C+0 HETATM 224 H UNK 0 -2.667 -47.740 0.000 0.00 0.00 H+0 HETATM 225 O UNK 0 -1.334 -48.510 0.000 0.00 0.00 O+0 HETATM 226 H UNK 0 -1.334 -50.050 0.000 0.00 0.00 H+0 HETATM 227 C UNK 0 -2.667 -46.200 0.000 0.00 0.00 C+0 HETATM 228 H UNK 0 -4.001 -45.430 0.000 0.00 0.00 H+0 HETATM 229 O UNK 0 -4.001 -46.970 0.000 0.00 0.00 O+0 HETATM 230 H UNK 0 -5.335 -47.740 0.000 0.00 0.00 H+0 HETATM 231 C UNK 0 -2.667 -44.660 0.000 0.00 0.00 C+0 HETATM 232 H UNK 0 -1.334 -45.430 0.000 0.00 0.00 H+0 HETATM 233 O UNK 0 -4.001 -43.890 0.000 0.00 0.00 O+0 HETATM 234 H UNK 0 -5.335 -43.120 0.000 0.00 0.00 H+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 7 8 231 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 11 223 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 14 216 CONECT 13 12 CONECT 14 12 15 16 18 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 CONECT 18 14 19 20 22 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 CONECT 22 18 23 24 215 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 27 208 CONECT 26 25 CONECT 27 25 28 29 31 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 CONECT 31 27 32 33 35 CONECT 32 31 CONECT 33 31 34 CONECT 34 33 CONECT 35 31 36 37 207 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 40 200 CONECT 39 38 CONECT 40 38 41 42 44 CONECT 41 40 CONECT 42 40 43 CONECT 43 42 CONECT 44 40 45 46 48 CONECT 45 44 CONECT 46 44 47 CONECT 47 46 CONECT 48 44 49 50 199 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 53 54 CONECT 52 51 CONECT 53 51 CONECT 54 51 55 56 195 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 59 187 CONECT 58 57 CONECT 59 57 60 CONECT 60 59 61 62 180 CONECT 61 60 CONECT 62 60 63 64 66 CONECT 63 62 CONECT 64 62 65 CONECT 65 64 CONECT 66 62 67 68 70 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 CONECT 70 66 71 72 179 CONECT 71 70 CONECT 72 70 73 CONECT 73 72 74 75 172 CONECT 74 73 CONECT 75 73 76 77 79 CONECT 76 75 CONECT 77 75 78 CONECT 78 77 CONECT 79 75 80 81 83 CONECT 80 79 CONECT 81 79 82 CONECT 82 81 CONECT 83 79 84 85 171 CONECT 84 83 CONECT 85 83 86 CONECT 86 85 87 88 164 CONECT 87 86 CONECT 88 86 89 90 92 CONECT 89 88 CONECT 90 88 91 CONECT 91 90 CONECT 92 88 93 94 96 CONECT 93 92 CONECT 94 92 95 CONECT 95 94 CONECT 96 92 97 98 163 CONECT 97 96 CONECT 98 96 99 CONECT 99 98 100 101 156 CONECT 100 99 CONECT 101 99 102 103 105 CONECT 102 101 CONECT 103 101 104 CONECT 104 103 CONECT 105 101 106 107 109 CONECT 106 105 CONECT 107 105 108 CONECT 108 107 CONECT 109 105 110 111 155 CONECT 110 109 CONECT 111 109 112 CONECT 112 111 113 114 148 CONECT 113 112 CONECT 114 112 115 116 118 CONECT 115 114 CONECT 116 114 117 CONECT 117 116 CONECT 118 114 119 120 122 CONECT 119 118 CONECT 120 118 121 CONECT 121 120 CONECT 122 118 123 124 147 CONECT 123 122 CONECT 124 122 125 CONECT 125 124 126 127 140 CONECT 126 125 CONECT 127 125 128 129 131 CONECT 128 127 CONECT 129 127 130 CONECT 130 129 CONECT 131 127 132 133 135 CONECT 132 131 CONECT 133 131 134 CONECT 134 133 CONECT 135 131 136 137 139 CONECT 136 135 CONECT 137 135 138 CONECT 138 137 CONECT 139 135 140 CONECT 140 139 125 141 142 CONECT 141 140 CONECT 142 140 143 144 145 CONECT 143 142 CONECT 144 142 CONECT 145 142 146 CONECT 146 145 CONECT 147 122 148 CONECT 148 147 112 149 150 CONECT 149 148 CONECT 150 148 151 152 153 CONECT 151 150 CONECT 152 150 CONECT 153 150 154 CONECT 154 153 CONECT 155 109 156 CONECT 156 155 99 157 158 CONECT 157 156 CONECT 158 156 159 160 161 CONECT 159 158 CONECT 160 158 CONECT 161 158 162 CONECT 162 161 CONECT 163 96 164 CONECT 164 163 86 165 166 CONECT 165 164 CONECT 166 164 167 168 169 CONECT 167 166 CONECT 168 166 CONECT 169 166 170 CONECT 170 169 CONECT 171 83 172 CONECT 172 171 73 173 174 CONECT 173 172 CONECT 174 172 175 176 177 CONECT 175 174 CONECT 176 174 CONECT 177 174 178 CONECT 178 177 CONECT 179 70 180 CONECT 180 179 60 181 182 CONECT 181 180 CONECT 182 180 183 184 185 CONECT 183 182 CONECT 184 182 CONECT 185 182 186 CONECT 186 185 CONECT 187 57 188 189 191 CONECT 188 187 CONECT 189 187 190 CONECT 190 189 CONECT 191 187 192 193 195 CONECT 192 191 CONECT 193 191 194 CONECT 194 193 CONECT 195 191 54 196 197 CONECT 196 195 CONECT 197 195 198 CONECT 198 197 CONECT 199 48 200 CONECT 200 199 38 201 202 CONECT 201 200 CONECT 202 200 203 204 205 CONECT 203 202 CONECT 204 202 CONECT 205 202 206 CONECT 206 205 CONECT 207 35 208 CONECT 208 207 25 209 210 CONECT 209 208 CONECT 210 208 211 212 213 CONECT 211 210 CONECT 212 210 CONECT 213 210 214 CONECT 214 213 CONECT 215 22 216 CONECT 216 215 12 217 218 CONECT 217 216 CONECT 218 216 219 220 221 CONECT 219 218 CONECT 220 218 CONECT 221 218 222 CONECT 222 221 CONECT 223 9 224 225 227 CONECT 224 223 CONECT 225 223 226 CONECT 226 225 CONECT 227 223 228 229 231 CONECT 228 227 CONECT 229 227 230 CONECT 230 229 CONECT 231 227 6 232 233 CONECT 232 231 CONECT 233 231 234 CONECT 234 233 MASTER 0 0 0 0 0 0 0 0 234 0 488 0 END SMILES for #<Metabolite:0x00007fed14a7f270>[H]OC([H])([H])C1([H])OC([H])(OC2([H])C([H])(O[H])C([H])(O[H])C([H])(OC3([H])C([H])(O[H])C([H])(O[H])C([H])(OC4([H])C([H])(O[H])C([H])(O[H])C([H])(OC([H])([H])C5([H])OC([H])(OC6([H])C([H])(O[H])C([H])(O[H])C([H])(OC7([H])C([H])(O[H])C([H])(O[H])C([H])(OC8([H])C([H])(O[H])C([H])(O[H])C([H])(OC9([H])C([H])(O[H])C([H])(O[H])C([H])(OC%10([H])C([H])(O[H])C([H])(O[H])C([H])(OC%11([H])C([H])(O[H])C([H])(O[H])C([H])(O[H])OC%11([H])C([H])([H])O[H])OC%10([H])C([H])([H])O[H])OC9([H])C([H])([H])O[H])OC8([H])C([H])([H])O[H])OC7([H])C([H])([H])O[H])OC6([H])C([H])([H])O[H])C([H])(O[H])C([H])(O[H])C5([H])O[H])OC4([H])C([H])([H])O[H])OC3([H])C([H])([H])O[H])OC2([H])C([H])([H])O[H])C([H])(O[H])C([H])(O[H])C1([H])O[H] INCHI for #<Metabolite:0x00007fed14a7f270>InChI=1S/C66H112O56/c67-1-12-23(77)25(79)37(91)58(104-12)115-49-15(4-70)107-62(41(95)29(49)83)119-52-18(7-73)109-61(43(97)32(52)86)117-48-14(3-69)105-57(39(93)28(48)82)102-11-22-24(78)26(80)38(92)59(113-22)116-50-16(5-71)108-63(42(96)30(50)84)120-53-19(8-74)111-65(45(99)33(53)87)122-55-21(10-76)112-66(46(100)35(55)89)121-54-20(9-75)110-64(44(98)34(54)88)118-51-17(6-72)106-60(40(94)31(51)85)114-47-13(2-68)103-56(101)36(90)27(47)81/h12-101H,1-11H2 3D Structure for #<Metabolite:0x00007fed14a7f270> | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C66H112O56 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1801.566 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1800.591622326 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-({6-[(6-{[6-({6-[(6-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-({6-[(6-{[6-({6-[(6-{[6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])C1([H])OC([H])(OC2([H])C([H])(O[H])C([H])(O[H])C([H])(OC3([H])C([H])(O[H])C([H])(O[H])C([H])(OC4([H])C([H])(O[H])C([H])(O[H])C([H])(OC([H])([H])C5([H])OC([H])(OC6([H])C([H])(O[H])C([H])(O[H])C([H])(OC7([H])C([H])(O[H])C([H])(O[H])C([H])(OC8([H])C([H])(O[H])C([H])(O[H])C([H])(OC9([H])C([H])(O[H])C([H])(O[H])C([H])(OC%10([H])C([H])(O[H])C([H])(O[H])C([H])(OC%11([H])C([H])(O[H])C([H])(O[H])C([H])(O[H])OC%11([H])C([H])([H])O[H])OC%10([H])C([H])([H])O[H])OC9([H])C([H])([H])O[H])OC8([H])C([H])([H])O[H])OC7([H])C([H])([H])O[H])OC6([H])C([H])([H])O[H])C([H])(O[H])C([H])(O[H])C5([H])O[H])OC4([H])C([H])([H])O[H])OC3([H])C([H])([H])O[H])OC2([H])C([H])([H])O[H])C([H])(O[H])C([H])(O[H])C1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H112O56/c67-1-12-23(77)25(79)37(91)58(104-12)115-49-15(4-70)107-62(41(95)29(49)83)119-52-18(7-73)109-61(43(97)32(52)86)117-48-14(3-69)105-57(39(93)28(48)82)102-11-22-24(78)26(80)38(92)59(113-22)116-50-16(5-71)108-63(42(96)30(50)84)120-53-19(8-74)111-65(45(99)33(53)87)122-55-21(10-76)112-66(46(100)35(55)89)121-54-20(9-75)110-64(44(98)34(54)88)118-51-17(6-72)106-60(40(94)31(51)85)114-47-13(2-68)103-56(101)36(90)27(47)81/h12-101H,1-11H2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RZGVYAOTXSCCGK-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polysaccharides. Polysaccharides are compounds containing more than ten saccharide units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic Polymers | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polysaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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