Showing metabocard for DE-beta-Cyd (HMDB0244388)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-10 21:33:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-26 22:52:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0244388 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | DE-beta-Cyd | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2,6-Diethyl-b-cyclodextrin 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. Based on a literature review very few articles have been published on 2,6-Diethyl-b-cyclodextrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). De-beta-cyd is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically DE-beta-Cyd is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0244388 (DE-beta-Cyd)
Mrv1652309102123332D
105112 0 0 0 0 999 V2000
9.7872 -4.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9472 -3.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3710 -2.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.8978 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4319 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1033 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2748 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0244388 (DE-beta-Cyd)HMDB0244388
RDKit 3D
DE-beta-Cyd
231238 0 0 0 0 0 0 0 0999 V2000
5.0637 -7.5244 -4.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 -7.5259 -3.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.7429 -4.8619 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.8399 -0.7604 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2941 -1.3141 -1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7795 0.1943 -4.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7990 1.0346 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2081 6.4394 3.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0244388 (DE-beta-Cyd)
Mrv1652309102123332D
105112 0 0 0 0 999 V2000
9.7872 -4.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9472 -3.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3710 -2.8367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4918 -1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2123 -1.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5973 -0.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1054 0.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2858 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8978 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3786 -1.2114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0718 -0.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4319 0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6611 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1033 1.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2748 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0280 0.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6013 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3410 -0.6782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.6547 -0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8349 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.7868 3.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9110 4.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4773 4.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.8536 6.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.1412 7.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4197 7.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2328 7.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0137 7.1124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.4684 5.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7041 6.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0304 6.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8085 5.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1087 4.5851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0136 3.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7757 5.6828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.7864 3.4729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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14.0550 3.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8351 4.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6737 4.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5361 2.3988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1219 1.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2793 1.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8150 1.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1597 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4427 -0.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0060 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4724 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3280 0.8383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4807 -0.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2625 -0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6608 -1.7005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0526 2.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5126 1.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1002 1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3681 1.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8749 4.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4695 4.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.2428 5.0063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3901 4.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1376 4.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2672 2.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8191 3.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4868 3.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4631 2.3743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9352 1.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8098 1.5541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1336 0.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4631 0.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
8102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
7105 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0244388
> <DATABASE_NAME>
hmdb
> <SMILES>
CCOCC1OC2OC3C(COCC)OC(OC4C(COCC)OC(OC5C(COCC)OC(OC6C(COCC)OC(OC7C(COCC)OC(OC8C(COCC)OC(OC1C(O)C2OCC)C(OCC)C8O)C(OCC)C7O)C(OCC)C6O)C(OCC)C5O)C(OCC)C4O)C(OCC)C3O
> <INCHI_IDENTIFIER>
InChI=1S/C70H126O35/c1-15-78-29-36-50-43(71)57(85-22-8)64(92-36)100-51-37(30-79-16-2)94-66(59(44(51)72)87-24-10)102-53-39(32-81-18-4)96-68(61(46(53)74)89-26-12)104-55-41(34-83-20-6)98-70(63(48(55)76)91-28-14)105-56-42(35-84-21-7)97-69(62(49(56)77)90-27-13)103-54-40(33-82-19-5)95-67(60(47(54)75)88-25-11)101-52-38(31-80-17-3)93-65(99-50)58(45(52)73)86-23-9/h36-77H,15-35H2,1-14H3
> <INCHI_KEY>
PLHMLIDUVYHXHF-UHFFFAOYSA-N
> <FORMULA>
C70H126O35
> <MOLECULAR_WEIGHT>
1527.743
> <EXACT_MASS>
1526.807965757
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_ATOM_COUNT>
231
> <JCHEM_AVERAGE_POLARIZABILITY>
162.06185671237702
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
37,39,41,43,45,47,49-heptaethoxy-5,10,15,20,25,30,35-heptakis(ethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,38,40,42,44,46,48-heptol
> <ALOGPS_LOGP>
1.69
> <JCHEM_LOGP>
1.603232897000001
> <ALOGPS_LOGS>
-2.61
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.48603637277493
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.118058189551807
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6897154651878035
> <JCHEM_POLAR_SURFACE_AREA>
400.0500000000002
> <JCHEM_REFRACTIVITY>
359.8902999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.79e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
37,39,41,43,45,47,49-heptaethoxy-5,10,15,20,25,30,35-heptakis(ethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,38,40,42,44,46,48-heptol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0244388 (DE-beta-Cyd)HMDB0244388
RDKit 3D
DE-beta-Cyd
231238 0 0 0 0 0 0 0 0999 V2000
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33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
37 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
46 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
57 58 1 0
58 59 1 0
55 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
61 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
70 74 1 0
74 75 1 0
52 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
76 80 1 0
80 81 1 0
43 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
82 86 1 0
86 87 1 0
34 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
88 92 1 0
92 93 1 0
25 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
94 98 1 0
98 99 1 0
16100 1 0
100101 1 0
101102 1 0
102103 1 0
100104 1 0
104105 1 0
63 5 1 0
66 7 1 0
104 9 1 0
98 18 1 0
92 27 1 0
86 36 1 0
80 45 1 0
74 54 1 0
1106 1 0
1107 1 0
1108 1 0
2109 1 0
2110 1 0
4111 1 0
4112 1 0
5113 1 0
7114 1 0
9115 1 0
10116 1 0
11117 1 0
11118 1 0
13119 1 0
13120 1 0
14121 1 0
14122 1 0
14123 1 0
16124 1 0
18125 1 0
19126 1 0
20127 1 0
20128 1 0
22129 1 0
22130 1 0
23131 1 0
23132 1 0
23133 1 0
25134 1 0
27135 1 0
28136 1 0
29137 1 0
29138 1 0
31139 1 0
31140 1 0
32141 1 0
32142 1 0
32143 1 0
34144 1 0
36145 1 0
37146 1 0
38147 1 0
38148 1 0
40149 1 0
40150 1 0
41151 1 0
41152 1 0
41153 1 0
43154 1 0
45155 1 0
46156 1 0
47157 1 0
47158 1 0
49159 1 0
49160 1 0
50161 1 0
50162 1 0
50163 1 0
52164 1 0
54165 1 0
55166 1 0
56167 1 0
56168 1 0
58169 1 0
58170 1 0
59171 1 0
59172 1 0
59173 1 0
61174 1 0
63175 1 0
64176 1 0
65177 1 0
66178 1 0
68179 1 0
68180 1 0
69181 1 0
69182 1 0
69183 1 0
70184 1 0
72185 1 0
72186 1 0
73187 1 0
73188 1 0
73189 1 0
74190 1 0
75191 1 0
76192 1 0
78193 1 0
78194 1 0
79195 1 0
79196 1 0
79197 1 0
80198 1 0
81199 1 0
82200 1 0
84201 1 0
84202 1 0
85203 1 0
85204 1 0
85205 1 0
86206 1 0
87207 1 0
88208 1 0
90209 1 0
90210 1 0
91211 1 0
91212 1 0
91213 1 0
92214 1 0
93215 1 0
94216 1 0
96217 1 0
96218 1 0
97219 1 0
97220 1 0
97221 1 0
98222 1 0
99223 1 0
100224 1 0
102225 1 0
102226 1 0
103227 1 0
103228 1 0
103229 1 0
104230 1 0
105231 1 0
M END
PDB for HMDB0244388 (DE-beta-Cyd)HEADER PROTEIN 10-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-SEP-21 0 HETATM 1 C UNK 0 18.270 -8.049 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 18.568 -6.495 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 17.492 -5.295 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 17.718 -3.690 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.196 -2.133 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 17.915 -0.724 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 16.997 0.556 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 15.467 0.444 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 14.743 -0.956 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 15.640 -2.261 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 13.201 -0.474 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 12.006 0.592 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 12.434 2.107 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 11.393 3.234 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 9.846 2.927 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.386 1.412 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.456 0.275 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 9.970 -1.266 0.000 0.00 0.00 O+0 HETATM 19 O UNK 0 7.824 0.889 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 6.822 -0.390 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.292 -0.824 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 9.262 4.433 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 9.350 6.032 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 10.802 6.642 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 11.034 8.158 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 9.830 9.176 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 8.358 8.592 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 8.136 7.046 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 6.666 6.411 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 6.970 9.481 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 5.346 9.481 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 4.056 10.410 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 10.643 10.572 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 11.948 11.500 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 13.330 10.745 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 14.660 11.510 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 14.705 13.086 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 13.330 13.872 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.983 13.082 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 10.580 13.853 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 13.137 15.511 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 12.115 16.773 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 12.049 18.362 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 16.303 13.320 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 17.842 12.878 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 19.101 13.837 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 20.559 13.277 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 20.801 11.711 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 19.541 10.764 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 18.114 11.327 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 16.857 11.887 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 20.176 9.613 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 18.870 8.559 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 18.692 6.888 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 21.981 10.608 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 22.595 9.129 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 21.552 7.950 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 22.001 6.483 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 23.528 6.088 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 24.600 7.254 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 24.130 8.742 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 25.126 9.997 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 26.236 7.061 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 27.692 7.776 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 29.258 7.499 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 23.401 4.478 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 22.628 3.076 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 21.055 3.156 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 20.188 1.890 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 20.831 0.451 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 19.493 -0.454 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 22.411 0.339 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 23.282 1.635 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 24.879 1.565 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 23.297 -1.053 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 24.757 -1.769 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 25.500 -3.174 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 20.631 4.453 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 19.623 3.647 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 18.854 2.315 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 17.487 3.178 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 20.300 8.656 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 19.543 7.490 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 17.912 7.720 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 16.722 8.636 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 19.304 15.469 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 20.231 16.799 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 20.031 18.398 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 21.161 19.511 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 12.160 10.209 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 13.520 9.345 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 13.795 7.778 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 15.190 7.467 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 11.699 5.574 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 12.729 6.574 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 13.975 5.981 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 13.931 4.432 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 12.946 3.562 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 14.578 2.901 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 15.183 1.277 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 13.931 0.125 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 14.291 1.540 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 15.471 2.528 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 15.568 4.175 0.000 0.00 0.00 C+0 HETATM 105 O UNK 0 17.876 1.824 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 10 CONECT 6 5 7 71 CONECT 7 6 8 105 CONECT 8 7 9 102 CONECT 9 8 10 11 CONECT 10 9 5 CONECT 11 9 12 CONECT 12 11 13 17 CONECT 13 12 14 98 CONECT 14 13 15 CONECT 15 14 16 22 CONECT 16 15 17 19 CONECT 17 16 12 18 CONECT 18 17 CONECT 19 16 20 CONECT 20 19 21 CONECT 21 20 CONECT 22 15 23 CONECT 23 22 24 28 CONECT 24 23 25 94 CONECT 25 24 26 CONECT 26 25 27 33 CONECT 27 26 28 30 CONECT 28 27 23 29 CONECT 29 28 CONECT 30 27 31 CONECT 31 30 32 CONECT 32 31 CONECT 33 26 34 CONECT 34 33 35 39 CONECT 35 34 36 90 CONECT 36 35 37 CONECT 37 36 38 44 CONECT 38 37 39 41 CONECT 39 38 34 40 CONECT 40 39 CONECT 41 38 42 CONECT 42 41 43 CONECT 43 42 CONECT 44 37 45 CONECT 45 44 46 50 CONECT 46 45 47 86 CONECT 47 46 48 CONECT 48 47 49 55 CONECT 49 48 50 52 CONECT 50 49 45 51 CONECT 51 50 CONECT 52 49 53 CONECT 53 52 54 CONECT 54 53 CONECT 55 48 56 CONECT 56 55 57 61 CONECT 57 56 58 82 CONECT 58 57 59 CONECT 59 58 60 66 CONECT 60 59 61 63 CONECT 61 60 56 62 CONECT 62 61 CONECT 63 60 64 CONECT 64 63 65 CONECT 65 64 CONECT 66 59 67 CONECT 67 66 68 73 CONECT 68 67 69 78 CONECT 69 68 70 CONECT 70 69 71 72 CONECT 71 70 6 CONECT 72 70 73 75 CONECT 73 72 67 74 CONECT 74 73 CONECT 75 72 76 CONECT 76 75 77 CONECT 77 76 CONECT 78 68 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 CONECT 82 57 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 CONECT 86 46 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 CONECT 90 35 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 CONECT 94 24 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 CONECT 98 13 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 CONECT 102 8 103 CONECT 103 102 104 CONECT 104 103 CONECT 105 7 MASTER 0 0 0 0 0 0 0 0 105 0 224 0 END 3D PDB for HMDB0244388 (DE-beta-Cyd)COMPND HMDB0244388 HETATM 1 C1 UNL 1 5.064 -7.524 -4.831 1.00 0.00 C HETATM 2 C2 UNL 1 4.299 -7.526 -3.534 1.00 0.00 C HETATM 3 O1 UNL 1 3.890 -6.257 -3.167 1.00 0.00 O HETATM 4 C3 UNL 1 3.179 -6.276 -1.957 1.00 0.00 C HETATM 5 C4 UNL 1 2.743 -4.862 -1.578 1.00 0.00 C HETATM 6 O2 UNL 1 3.788 -4.013 -1.417 1.00 0.00 O HETATM 7 C5 UNL 1 4.281 -3.767 -0.187 1.00 0.00 C HETATM 8 O3 UNL 1 4.119 -2.387 0.062 1.00 0.00 O HETATM 9 C6 UNL 1 5.259 -1.840 0.651 1.00 0.00 C HETATM 10 C7 UNL 1 5.840 -0.760 -0.242 1.00 0.00 C HETATM 11 C8 UNL 1 6.294 -1.314 -1.566 1.00 0.00 C HETATM 12 O4 UNL 1 6.805 -0.334 -2.398 1.00 0.00 O HETATM 13 C9 UNL 1 7.225 -0.856 -3.619 1.00 0.00 C HETATM 14 C10 UNL 1 7.779 0.194 -4.527 1.00 0.00 C HETATM 15 O5 UNL 1 4.838 0.192 -0.394 1.00 0.00 O HETATM 16 C11 UNL 1 4.799 1.035 0.726 1.00 0.00 C HETATM 17 O6 UNL 1 5.609 2.109 0.488 1.00 0.00 O HETATM 18 C12 UNL 1 4.995 3.211 -0.087 1.00 0.00 C HETATM 19 C13 UNL 1 4.385 4.091 0.940 1.00 0.00 C HETATM 20 C14 UNL 1 5.554 4.951 1.486 1.00 0.00 C HETATM 21 O7 UNL 1 5.145 5.691 2.586 1.00 0.00 O HETATM 22 C15 UNL 1 6.208 6.439 3.041 1.00 0.00 C HETATM 23 C16 UNL 1 6.715 7.395 1.961 1.00 0.00 C HETATM 24 O8 UNL 1 3.423 4.947 0.596 1.00 0.00 O HETATM 25 C17 UNL 1 2.825 4.958 -0.604 1.00 0.00 C HETATM 26 O9 UNL 1 1.503 4.523 -0.618 1.00 0.00 O HETATM 27 C18 UNL 1 0.591 5.427 -0.144 1.00 0.00 C HETATM 28 C19 UNL 1 -0.500 5.790 -1.099 1.00 0.00 C HETATM 29 C20 UNL 1 -0.049 6.116 -2.477 1.00 0.00 C HETATM 30 O10 UNL 1 0.845 7.173 -2.541 1.00 0.00 O HETATM 31 C21 UNL 1 0.318 8.353 -2.039 1.00 0.00 C HETATM 32 C22 UNL 1 -0.908 8.758 -2.818 1.00 0.00 C HETATM 33 O11 UNL 1 -1.392 4.721 -1.166 1.00 0.00 O HETATM 34 C23 UNL 1 -2.307 4.891 -0.102 1.00 0.00 C HETATM 35 O12 UNL 1 -3.111 3.778 -0.078 1.00 0.00 O HETATM 36 C24 UNL 1 -4.431 4.042 0.249 1.00 0.00 C HETATM 37 C25 UNL 1 -4.965 3.007 1.199 1.00 0.00 C HETATM 38 C26 UNL 1 -5.471 3.679 2.482 1.00 0.00 C HETATM 39 O13 UNL 1 -6.485 4.526 2.107 1.00 0.00 O HETATM 40 C27 UNL 1 -7.056 5.217 3.156 1.00 0.00 C HETATM 41 C28 UNL 1 -7.628 4.192 4.126 1.00 0.00 C HETATM 42 O14 UNL 1 -6.063 2.327 0.677 1.00 0.00 O HETATM 43 C29 UNL 1 -5.814 1.699 -0.521 1.00 0.00 C HETATM 44 O15 UNL 1 -4.698 0.865 -0.496 1.00 0.00 O HETATM 45 C30 UNL 1 -4.984 -0.432 -0.109 1.00 0.00 C HETATM 46 C31 UNL 1 -5.014 -1.398 -1.255 1.00 0.00 C HETATM 47 C32 UNL 1 -6.404 -1.978 -1.447 1.00 0.00 C HETATM 48 O16 UNL 1 -6.519 -2.684 -2.621 1.00 0.00 O HETATM 49 C33 UNL 1 -7.809 -3.189 -2.734 1.00 0.00 C HETATM 50 C34 UNL 1 -8.765 -2.015 -2.734 1.00 0.00 C HETATM 51 O17 UNL 1 -4.039 -2.356 -1.218 1.00 0.00 O HETATM 52 C35 UNL 1 -4.020 -3.122 -0.069 1.00 0.00 C HETATM 53 O18 UNL 1 -2.744 -3.728 -0.021 1.00 0.00 O HETATM 54 C36 UNL 1 -2.825 -5.074 0.345 1.00 0.00 C HETATM 55 C37 UNL 1 -1.875 -5.369 1.452 1.00 0.00 C HETATM 56 C38 UNL 1 -2.540 -6.230 2.514 1.00 0.00 C HETATM 57 O19 UNL 1 -2.719 -7.506 2.040 1.00 0.00 O HETATM 58 C39 UNL 1 -3.317 -8.359 2.936 1.00 0.00 C HETATM 59 C40 UNL 1 -2.570 -8.552 4.220 1.00 0.00 C HETATM 60 O20 UNL 1 -0.637 -5.844 1.072 1.00 0.00 O HETATM 61 C41 UNL 1 -0.413 -5.725 -0.297 1.00 0.00 C HETATM 62 O21 UNL 1 0.912 -6.009 -0.569 1.00 0.00 O HETATM 63 C42 UNL 1 1.714 -4.869 -0.489 1.00 0.00 C HETATM 64 C43 UNL 1 2.252 -4.783 0.899 1.00 0.00 C HETATM 65 O22 UNL 1 1.588 -3.744 1.576 1.00 0.00 O HETATM 66 C44 UNL 1 3.719 -4.513 0.969 1.00 0.00 C HETATM 67 O23 UNL 1 4.453 -5.687 1.253 1.00 0.00 O HETATM 68 C45 UNL 1 5.085 -5.629 2.481 1.00 0.00 C HETATM 69 C46 UNL 1 5.867 -6.859 2.803 1.00 0.00 C HETATM 70 C47 UNL 1 -1.387 -6.650 -0.968 1.00 0.00 C HETATM 71 O24 UNL 1 -1.090 -6.978 -2.264 1.00 0.00 O HETATM 72 C48 UNL 1 -0.951 -8.316 -2.510 1.00 0.00 C HETATM 73 C49 UNL 1 0.112 -9.023 -1.741 1.00 0.00 C HETATM 74 C50 UNL 1 -2.754 -6.002 -0.830 1.00 0.00 C HETATM 75 O25 UNL 1 -3.704 -7.032 -0.760 1.00 0.00 O HETATM 76 C51 UNL 1 -4.144 -2.311 1.196 1.00 0.00 C HETATM 77 O26 UNL 1 -5.383 -2.405 1.797 1.00 0.00 O HETATM 78 C52 UNL 1 -5.278 -2.777 3.124 1.00 0.00 C HETATM 79 C53 UNL 1 -6.634 -2.874 3.769 1.00 0.00 C HETATM 80 C54 UNL 1 -3.830 -0.860 0.806 1.00 0.00 C HETATM 81 O27 UNL 1 -2.684 -0.899 0.005 1.00 0.00 O HETATM 82 C55 UNL 1 -5.605 2.766 -1.567 1.00 0.00 C HETATM 83 O28 UNL 1 -6.674 2.881 -2.436 1.00 0.00 O HETATM 84 C56 UNL 1 -6.358 2.668 -3.754 1.00 0.00 C HETATM 85 C57 UNL 1 -7.656 2.835 -4.555 1.00 0.00 C HETATM 86 C58 UNL 1 -5.339 4.119 -0.943 1.00 0.00 C HETATM 87 O29 UNL 1 -6.519 4.787 -0.635 1.00 0.00 O HETATM 88 C59 UNL 1 -1.546 5.151 1.155 1.00 0.00 C HETATM 89 O30 UNL 1 -1.617 6.477 1.573 1.00 0.00 O HETATM 90 C60 UNL 1 -2.180 6.628 2.816 1.00 0.00 C HETATM 91 C61 UNL 1 -2.197 8.106 3.143 1.00 0.00 C HETATM 92 C62 UNL 1 -0.085 4.774 1.070 1.00 0.00 C HETATM 93 O31 UNL 1 0.523 5.122 2.255 1.00 0.00 O HETATM 94 C63 UNL 1 3.533 4.230 -1.705 1.00 0.00 C HETATM 95 O32 UNL 1 4.684 4.843 -2.146 1.00 0.00 O HETATM 96 C64 UNL 1 4.715 5.047 -3.517 1.00 0.00 C HETATM 97 C65 UNL 1 6.034 5.722 -3.839 1.00 0.00 C HETATM 98 C66 UNL 1 3.967 2.867 -1.131 1.00 0.00 C HETATM 99 O33 UNL 1 4.492 2.075 -2.152 1.00 0.00 O HETATM 100 C67 UNL 1 5.268 0.317 1.967 1.00 0.00 C HETATM 101 O34 UNL 1 4.583 0.828 3.067 1.00 0.00 O HETATM 102 C68 UNL 1 5.370 1.207 4.117 1.00 0.00 C HETATM 103 C69 UNL 1 6.376 2.275 3.827 1.00 0.00 C HETATM 104 C70 UNL 1 4.791 -1.157 1.909 1.00 0.00 C HETATM 105 O35 UNL 1 3.401 -1.086 2.004 1.00 0.00 O HETATM 106 H1 UNL 1 5.163 -8.553 -5.200 1.00 0.00 H HETATM 107 H2 UNL 1 6.071 -7.055 -4.728 1.00 0.00 H HETATM 108 H3 UNL 1 4.459 -6.936 -5.575 1.00 0.00 H HETATM 109 H4 UNL 1 3.429 -8.225 -3.674 1.00 0.00 H HETATM 110 H5 UNL 1 4.975 -7.981 -2.760 1.00 0.00 H HETATM 111 H6 UNL 1 2.292 -6.916 -2.144 1.00 0.00 H HETATM 112 H7 UNL 1 3.872 -6.721 -1.215 1.00 0.00 H HETATM 113 H8 UNL 1 2.200 -4.500 -2.508 1.00 0.00 H HETATM 114 H9 UNL 1 5.387 -3.995 -0.209 1.00 0.00 H HETATM 115 H10 UNL 1 6.021 -2.604 0.820 1.00 0.00 H HETATM 116 H11 UNL 1 6.749 -0.349 0.253 1.00 0.00 H HETATM 117 H12 UNL 1 7.029 -2.121 -1.467 1.00 0.00 H HETATM 118 H13 UNL 1 5.384 -1.773 -2.047 1.00 0.00 H HETATM 119 H14 UNL 1 8.071 -1.570 -3.397 1.00 0.00 H HETATM 120 H15 UNL 1 6.421 -1.427 -4.141 1.00 0.00 H HETATM 121 H16 UNL 1 8.873 0.370 -4.322 1.00 0.00 H HETATM 122 H17 UNL 1 7.297 1.186 -4.411 1.00 0.00 H HETATM 123 H18 UNL 1 7.727 -0.093 -5.591 1.00 0.00 H HETATM 124 H19 UNL 1 3.730 1.283 0.881 1.00 0.00 H HETATM 125 H20 UNL 1 5.808 3.754 -0.644 1.00 0.00 H HETATM 126 H21 UNL 1 4.037 3.465 1.796 1.00 0.00 H HETATM 127 H22 UNL 1 5.861 5.657 0.688 1.00 0.00 H HETATM 128 H23 UNL 1 6.420 4.312 1.716 1.00 0.00 H HETATM 129 H24 UNL 1 5.963 7.020 3.954 1.00 0.00 H HETATM 130 H25 UNL 1 7.094 5.811 3.306 1.00 0.00 H HETATM 131 H26 UNL 1 7.525 6.911 1.353 1.00 0.00 H HETATM 132 H27 UNL 1 7.184 8.294 2.405 1.00 0.00 H HETATM 133 H28 UNL 1 5.914 7.656 1.240 1.00 0.00 H HETATM 134 H29 UNL 1 2.771 6.038 -0.941 1.00 0.00 H HETATM 135 H30 UNL 1 1.074 6.357 0.280 1.00 0.00 H HETATM 136 H31 UNL 1 -1.042 6.653 -0.688 1.00 0.00 H HETATM 137 H32 UNL 1 -0.940 6.412 -3.069 1.00 0.00 H HETATM 138 H33 UNL 1 0.409 5.261 -3.015 1.00 0.00 H HETATM 139 H34 UNL 1 0.136 8.315 -0.940 1.00 0.00 H HETATM 140 H35 UNL 1 1.075 9.149 -2.202 1.00 0.00 H HETATM 141 H36 UNL 1 -1.817 8.202 -2.511 1.00 0.00 H HETATM 142 H37 UNL 1 -1.036 9.857 -2.689 1.00 0.00 H HETATM 143 H38 UNL 1 -0.700 8.518 -3.886 1.00 0.00 H HETATM 144 H39 UNL 1 -2.951 5.772 -0.319 1.00 0.00 H HETATM 145 H40 UNL 1 -4.481 5.047 0.751 1.00 0.00 H HETATM 146 H41 UNL 1 -4.177 2.314 1.517 1.00 0.00 H HETATM 147 H42 UNL 1 -4.644 4.262 2.921 1.00 0.00 H HETATM 148 H43 UNL 1 -5.777 2.907 3.207 1.00 0.00 H HETATM 149 H44 UNL 1 -7.908 5.804 2.754 1.00 0.00 H HETATM 150 H45 UNL 1 -6.339 5.861 3.712 1.00 0.00 H HETATM 151 H46 UNL 1 -6.825 3.788 4.775 1.00 0.00 H HETATM 152 H47 UNL 1 -8.384 4.735 4.740 1.00 0.00 H HETATM 153 H48 UNL 1 -8.165 3.397 3.556 1.00 0.00 H HETATM 154 H49 UNL 1 -6.690 1.056 -0.744 1.00 0.00 H HETATM 155 H50 UNL 1 -5.946 -0.417 0.452 1.00 0.00 H HETATM 156 H51 UNL 1 -4.823 -0.786 -2.187 1.00 0.00 H HETATM 157 H52 UNL 1 -6.678 -2.673 -0.616 1.00 0.00 H HETATM 158 H53 UNL 1 -7.178 -1.185 -1.439 1.00 0.00 H HETATM 159 H54 UNL 1 -7.927 -3.835 -3.627 1.00 0.00 H HETATM 160 H55 UNL 1 -8.035 -3.840 -1.854 1.00 0.00 H HETATM 161 H56 UNL 1 -9.622 -2.251 -3.400 1.00 0.00 H HETATM 162 H57 UNL 1 -8.260 -1.106 -3.163 1.00 0.00 H HETATM 163 H58 UNL 1 -9.097 -1.802 -1.717 1.00 0.00 H HETATM 164 H59 UNL 1 -4.777 -3.915 -0.048 1.00 0.00 H HETATM 165 H60 UNL 1 -3.864 -5.195 0.772 1.00 0.00 H HETATM 166 H61 UNL 1 -1.670 -4.387 1.977 1.00 0.00 H HETATM 167 H62 UNL 1 -1.935 -6.205 3.462 1.00 0.00 H HETATM 168 H63 UNL 1 -3.500 -5.742 2.772 1.00 0.00 H HETATM 169 H64 UNL 1 -4.349 -8.012 3.161 1.00 0.00 H HETATM 170 H65 UNL 1 -3.384 -9.363 2.423 1.00 0.00 H HETATM 171 H66 UNL 1 -1.471 -8.622 4.063 1.00 0.00 H HETATM 172 H67 UNL 1 -2.863 -7.822 4.979 1.00 0.00 H HETATM 173 H68 UNL 1 -2.866 -9.560 4.625 1.00 0.00 H HETATM 174 H69 UNL 1 -0.688 -4.683 -0.570 1.00 0.00 H HETATM 175 H70 UNL 1 0.998 -4.015 -0.681 1.00 0.00 H HETATM 176 H71 UNL 1 2.025 -5.695 1.495 1.00 0.00 H HETATM 177 H72 UNL 1 1.465 -2.956 0.978 1.00 0.00 H HETATM 178 H73 UNL 1 3.887 -3.864 1.880 1.00 0.00 H HETATM 179 H74 UNL 1 5.779 -4.743 2.512 1.00 0.00 H HETATM 180 H75 UNL 1 4.299 -5.387 3.242 1.00 0.00 H HETATM 181 H76 UNL 1 5.518 -7.214 3.815 1.00 0.00 H HETATM 182 H77 UNL 1 6.975 -6.659 2.890 1.00 0.00 H HETATM 183 H78 UNL 1 5.722 -7.630 2.027 1.00 0.00 H HETATM 184 H79 UNL 1 -1.421 -7.599 -0.373 1.00 0.00 H HETATM 185 H80 UNL 1 -1.916 -8.855 -2.316 1.00 0.00 H HETATM 186 H81 UNL 1 -0.749 -8.467 -3.590 1.00 0.00 H HETATM 187 H82 UNL 1 -0.093 -10.133 -1.666 1.00 0.00 H HETATM 188 H83 UNL 1 1.104 -8.986 -2.264 1.00 0.00 H HETATM 189 H84 UNL 1 0.280 -8.664 -0.716 1.00 0.00 H HETATM 190 H85 UNL 1 -2.936 -5.430 -1.762 1.00 0.00 H HETATM 191 H86 UNL 1 -4.112 -7.208 -1.627 1.00 0.00 H HETATM 192 H87 UNL 1 -3.377 -2.567 1.956 1.00 0.00 H HETATM 193 H88 UNL 1 -4.607 -2.044 3.651 1.00 0.00 H HETATM 194 H89 UNL 1 -4.784 -3.764 3.223 1.00 0.00 H HETATM 195 H90 UNL 1 -6.649 -3.669 4.542 1.00 0.00 H HETATM 196 H91 UNL 1 -7.424 -3.102 3.042 1.00 0.00 H HETATM 197 H92 UNL 1 -6.820 -1.899 4.300 1.00 0.00 H HETATM 198 H93 UNL 1 -3.733 -0.210 1.677 1.00 0.00 H HETATM 199 H94 UNL 1 -2.738 -0.188 -0.701 1.00 0.00 H HETATM 200 H95 UNL 1 -4.716 2.518 -2.186 1.00 0.00 H HETATM 201 H96 UNL 1 -5.676 3.457 -4.139 1.00 0.00 H HETATM 202 H97 UNL 1 -6.007 1.642 -3.977 1.00 0.00 H HETATM 203 H98 UNL 1 -7.518 2.437 -5.591 1.00 0.00 H HETATM 204 H99 UNL 1 -7.995 3.870 -4.589 1.00 0.00 H HETATM 205 HA0 UNL 1 -8.472 2.221 -4.115 1.00 0.00 H HETATM 206 HA1 UNL 1 -4.815 4.723 -1.728 1.00 0.00 H HETATM 207 HA2 UNL 1 -7.293 4.447 -1.150 1.00 0.00 H HETATM 208 HA3 UNL 1 -1.981 4.530 1.965 1.00 0.00 H HETATM 209 HA4 UNL 1 -3.145 6.142 2.958 1.00 0.00 H HETATM 210 HA5 UNL 1 -1.475 6.148 3.554 1.00 0.00 H HETATM 211 HA6 UNL 1 -1.369 8.381 3.836 1.00 0.00 H HETATM 212 HA7 UNL 1 -2.033 8.714 2.219 1.00 0.00 H HETATM 213 HA8 UNL 1 -3.159 8.409 3.650 1.00 0.00 H HETATM 214 HA9 UNL 1 -0.052 3.661 0.993 1.00 0.00 H HETATM 215 HB0 UNL 1 0.478 4.374 2.930 1.00 0.00 H HETATM 216 HB1 UNL 1 2.817 3.999 -2.509 1.00 0.00 H HETATM 217 HB2 UNL 1 4.717 4.055 -4.014 1.00 0.00 H HETATM 218 HB3 UNL 1 3.914 5.705 -3.848 1.00 0.00 H HETATM 219 HB4 UNL 1 6.808 4.933 -4.065 1.00 0.00 H HETATM 220 HB5 UNL 1 5.979 6.344 -4.758 1.00 0.00 H HETATM 221 HB6 UNL 1 6.439 6.294 -2.994 1.00 0.00 H HETATM 222 HB7 UNL 1 3.078 2.456 -0.654 1.00 0.00 H HETATM 223 HB8 UNL 1 3.896 2.073 -2.923 1.00 0.00 H HETATM 224 HB9 UNL 1 6.349 0.350 2.123 1.00 0.00 H HETATM 225 HC0 UNL 1 5.901 0.304 4.516 1.00 0.00 H HETATM 226 HC1 UNL 1 4.687 1.612 4.915 1.00 0.00 H HETATM 227 HC2 UNL 1 6.910 2.163 2.883 1.00 0.00 H HETATM 228 HC3 UNL 1 5.810 3.238 3.787 1.00 0.00 H HETATM 229 HC4 UNL 1 7.073 2.416 4.698 1.00 0.00 H HETATM 230 HC5 UNL 1 5.270 -1.641 2.767 1.00 0.00 H HETATM 231 HC6 UNL 1 3.205 -0.516 2.793 1.00 0.00 H CONECT 1 2 106 107 108 CONECT 2 3 109 110 CONECT 3 4 CONECT 4 5 111 112 CONECT 5 6 63 113 CONECT 6 7 CONECT 7 8 66 114 CONECT 8 9 CONECT 9 10 104 115 CONECT 10 11 15 116 CONECT 11 12 117 118 CONECT 12 13 CONECT 13 14 119 120 CONECT 14 121 122 123 CONECT 15 16 CONECT 16 17 100 124 CONECT 17 18 CONECT 18 19 98 125 CONECT 19 20 24 126 CONECT 20 21 127 128 CONECT 21 22 CONECT 22 23 129 130 CONECT 23 131 132 133 CONECT 24 25 CONECT 25 26 94 134 CONECT 26 27 CONECT 27 28 92 135 CONECT 28 29 33 136 CONECT 29 30 137 138 CONECT 30 31 CONECT 31 32 139 140 CONECT 32 141 142 143 CONECT 33 34 CONECT 34 35 88 144 CONECT 35 36 CONECT 36 37 86 145 CONECT 37 38 42 146 CONECT 38 39 147 148 CONECT 39 40 CONECT 40 41 149 150 CONECT 41 151 152 153 CONECT 42 43 CONECT 43 44 82 154 CONECT 44 45 CONECT 45 46 80 155 CONECT 46 47 51 156 CONECT 47 48 157 158 CONECT 48 49 CONECT 49 50 159 160 CONECT 50 161 162 163 CONECT 51 52 CONECT 52 53 76 164 CONECT 53 54 CONECT 54 55 74 165 CONECT 55 56 60 166 CONECT 56 57 167 168 CONECT 57 58 CONECT 58 59 169 170 CONECT 59 171 172 173 CONECT 60 61 CONECT 61 62 70 174 CONECT 62 63 CONECT 63 64 175 CONECT 64 65 66 176 CONECT 65 177 CONECT 66 67 178 CONECT 67 68 CONECT 68 69 179 180 CONECT 69 181 182 183 CONECT 70 71 74 184 CONECT 71 72 CONECT 72 73 185 186 CONECT 73 187 188 189 CONECT 74 75 190 CONECT 75 191 CONECT 76 77 80 192 CONECT 77 78 CONECT 78 79 193 194 CONECT 79 195 196 197 CONECT 80 81 198 CONECT 81 199 CONECT 82 83 86 200 CONECT 83 84 CONECT 84 85 201 202 CONECT 85 203 204 205 CONECT 86 87 206 CONECT 87 207 CONECT 88 89 92 208 CONECT 89 90 CONECT 90 91 209 210 CONECT 91 211 212 213 CONECT 92 93 214 CONECT 93 215 CONECT 94 95 98 216 CONECT 95 96 CONECT 96 97 217 218 CONECT 97 219 220 221 CONECT 98 99 222 CONECT 99 223 CONECT 100 101 104 224 CONECT 101 102 CONECT 102 103 225 226 CONECT 103 227 228 229 CONECT 104 105 230 CONECT 105 231 END SMILES for HMDB0244388 (DE-beta-Cyd)CCOCC1OC2OC3C(COCC)OC(OC4C(COCC)OC(OC5C(COCC)OC(OC6C(COCC)OC(OC7C(COCC)OC(OC8C(COCC)OC(OC1C(O)C2OCC)C(OCC)C8O)C(OCC)C7O)C(OCC)C6O)C(OCC)C5O)C(OCC)C4O)C(OCC)C3O INCHI for HMDB0244388 (DE-beta-Cyd)InChI=1S/C70H126O35/c1-15-78-29-36-50-43(71)57(85-22-8)64(92-36)100-51-37(30-79-16-2)94-66(59(44(51)72)87-24-10)102-53-39(32-81-18-4)96-68(61(46(53)74)89-26-12)104-55-41(34-83-20-6)98-70(63(48(55)76)91-28-14)105-56-42(35-84-21-7)97-69(62(49(56)77)90-27-13)103-54-40(33-82-19-5)95-67(60(47(54)75)88-25-11)101-52-38(31-80-17-3)93-65(99-50)58(45(52)73)86-23-9/h36-77H,15-35H2,1-14H3 3D Structure for HMDB0244388 (DE-beta-Cyd) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C70H126O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1527.743 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1526.807965757 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 37,39,41,43,45,47,49-heptaethoxy-5,10,15,20,25,30,35-heptakis(ethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,38,40,42,44,46,48-heptol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 37,39,41,43,45,47,49-heptaethoxy-5,10,15,20,25,30,35-heptakis(ethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2^{3,6}.2^{8,11}.2^{13,16}.2^{18,21}.2^{23,26}.2^{28,31}]nonatetracontane-36,38,40,42,44,46,48-heptol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCOCC1OC2OC3C(COCC)OC(OC4C(COCC)OC(OC5C(COCC)OC(OC6C(COCC)OC(OC7C(COCC)OC(OC8C(COCC)OC(OC1C(O)C2OCC)C(OCC)C8O)C(OCC)C7O)C(OCC)C6O)C(OCC)C5O)C(OCC)C4O)C(OCC)C3O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H126O35/c1-15-78-29-36-50-43(71)57(85-22-8)64(92-36)100-51-37(30-79-16-2)94-66(59(44(51)72)87-24-10)102-53-39(32-81-18-4)96-68(61(46(53)74)89-26-12)104-55-41(34-83-20-6)98-70(63(48(55)76)91-28-14)105-56-42(35-84-21-7)97-69(62(49(56)77)90-27-13)103-54-40(33-82-19-5)95-67(60(47(54)75)88-25-11)101-52-38(31-80-17-3)93-65(99-50)58(45(52)73)86-23-9/h36-77H,15-35H2,1-14H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PLHMLIDUVYHXHF-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 |
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| Molecular Framework | Aliphatic heteropolycyclic 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 |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations |
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| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 2765014 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 3525954 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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