Showing NP-Card for Trehalose-6,6'-dicorynomycolate (NP0022887)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:02:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022887 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Trehalose-6,6'-dicorynomycolate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | TDCM is also known as DCYMT or S-TDCM. Trehalose-6,6'-dicorynomycolate is found in Corynebacterium matruchotii. It was first documented in 1993 (PMID: 8358747). Based on a literature review very few articles have been published on TDCM. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022887 (Trehalose-6,6'-dicorynomycolate)
Mrv1652307042108113D
237238 0 0 0 0 999 V2000
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M END
3D MOL for NP0022887 (Trehalose-6,6'-dicorynomycolate)
RDKit 3D
237238 0 0 0 0 0 0 0 0999 V2000
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91237 1 0
M END
3D SDF for NP0022887 (Trehalose-6,6'-dicorynomycolate)
Mrv1652307042108113D
237238 0 0 0 0 999 V2000
-5.0425 10.6885 2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8424 10.9776 3.2813 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.7011 1.0159 2.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4537 0.9593 1.3063 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7722 0.2912 1.2885 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3891 0.3329 -0.1219 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.0072 0.8917 -7.7641 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.2197 1.8631 3.6652 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2316 1.9808 4.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7486 3.1973 3.3404 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7910 4.1506 2.6630 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4819 5.4555 2.4448 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7916 6.5501 1.7759 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4332 6.5503 0.3584 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5853 5.4434 -0.1274 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2139 5.6352 -1.6225 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1731 6.8964 -1.0704 C 0 0 1 0 0 0 0 0 0 0 0 0
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10 11 1 0 0 0 0
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15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
18 33 1 0 0 0 0
33 34 2 0 0 0 0
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35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
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40 41 1 0 0 0 0
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42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
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49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
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63 65 1 0 0 0 0
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76 77 1 0 0 0 0
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80 81 1 0 0 0 0
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84 85 1 0 0 0 0
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86 87 1 0 0 0 0
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88 89 1 0 0 0 0
88 90 1 0 0 0 0
90 91 1 0 0 0 0
90 37 1 0 0 0 0
84 41 1 0 0 0 0
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5101 1 0 0 0 0
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9110 1 0 0 0 0
10111 1 0 0 0 0
10112 1 0 0 0 0
11113 1 0 0 0 0
11114 1 0 0 0 0
12115 1 0 0 0 0
12116 1 0 0 0 0
13117 1 0 0 0 0
13118 1 0 0 0 0
14119 1 0 0 0 0
14120 1 0 0 0 0
15121 1 0 0 0 0
15122 1 0 0 0 0
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17124 1 0 0 0 0
18125 1 6 0 0 0
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19127 1 0 0 0 0
20128 1 0 0 0 0
20129 1 0 0 0 0
21130 1 0 0 0 0
21131 1 0 0 0 0
22132 1 0 0 0 0
22133 1 0 0 0 0
23134 1 0 0 0 0
23135 1 0 0 0 0
24136 1 0 0 0 0
24137 1 0 0 0 0
25138 1 0 0 0 0
25139 1 0 0 0 0
26140 1 0 0 0 0
26141 1 0 0 0 0
27142 1 0 0 0 0
27143 1 0 0 0 0
28144 1 0 0 0 0
28145 1 0 0 0 0
29146 1 0 0 0 0
29147 1 0 0 0 0
30148 1 0 0 0 0
30149 1 0 0 0 0
31150 1 0 0 0 0
31151 1 0 0 0 0
32152 1 0 0 0 0
32153 1 0 0 0 0
32154 1 0 0 0 0
36155 1 0 0 0 0
36156 1 0 0 0 0
37157 1 1 0 0 0
39158 1 6 0 0 0
41159 1 6 0 0 0
43160 1 1 0 0 0
44161 1 0 0 0 0
44162 1 0 0 0 0
48163 1 6 0 0 0
49164 1 0 0 0 0
49165 1 0 0 0 0
50166 1 0 0 0 0
50167 1 0 0 0 0
51168 1 0 0 0 0
51169 1 0 0 0 0
52170 1 0 0 0 0
52171 1 0 0 0 0
53172 1 0 0 0 0
53173 1 0 0 0 0
54174 1 0 0 0 0
54175 1 0 0 0 0
55176 1 0 0 0 0
55177 1 0 0 0 0
56178 1 0 0 0 0
56179 1 0 0 0 0
57180 1 0 0 0 0
57181 1 0 0 0 0
58182 1 0 0 0 0
58183 1 0 0 0 0
59184 1 0 0 0 0
59185 1 0 0 0 0
60186 1 0 0 0 0
60187 1 0 0 0 0
61188 1 0 0 0 0
61189 1 0 0 0 0
62190 1 0 0 0 0
62191 1 0 0 0 0
62192 1 0 0 0 0
63193 1 1 0 0 0
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65195 1 0 0 0 0
65196 1 0 0 0 0
66197 1 0 0 0 0
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67199 1 0 0 0 0
67200 1 0 0 0 0
68201 1 0 0 0 0
68202 1 0 0 0 0
69203 1 0 0 0 0
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70205 1 0 0 0 0
70206 1 0 0 0 0
71207 1 0 0 0 0
71208 1 0 0 0 0
72209 1 0 0 0 0
72210 1 0 0 0 0
73211 1 0 0 0 0
73212 1 0 0 0 0
74213 1 0 0 0 0
74214 1 0 0 0 0
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76218 1 0 0 0 0
77219 1 0 0 0 0
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78221 1 0 0 0 0
78222 1 0 0 0 0
79223 1 0 0 0 0
79224 1 0 0 0 0
79225 1 0 0 0 0
80226 1 1 0 0 0
81227 1 0 0 0 0
82228 1 1 0 0 0
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84230 1 6 0 0 0
85231 1 0 0 0 0
86232 1 6 0 0 0
87233 1 0 0 0 0
88234 1 1 0 0 0
89235 1 0 0 0 0
90236 1 6 0 0 0
91237 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022887
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H146O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h61-72,75-84H,5-60H2,1-4H3/t61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1
> <INCHI_KEY>
LFRXCNXVZHVRSE-JEZACWOJSA-N
> <FORMULA>
C76H146O15
> <MOLECULAR_WEIGHT>
1299.989
> <EXACT_MASS>
1299.066174001
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
237
> <JCHEM_AVERAGE_POLARIZABILITY>
156.662087325893
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
> <JCHEM_LOGP>
21.100143313666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.42799126731515
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90607680405946
> <JCHEM_PKA_STRONGEST_BASIC>
-2.931822510986575
> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997
> <JCHEM_REFRACTIVITY>
365.72949999999986
> <JCHEM_ROTATABLE_BOND_COUNT>
66
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022887 (Trehalose-6,6'-dicorynomycolate)
RDKit 3D
237238 0 0 0 0 0 0 0 0999 V2000
-5.0425 10.6885 2.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8424 10.9776 3.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 9.8479 2.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5996 10.0116 3.7792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 9.0661 3.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5650 7.6463 3.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5649 6.7556 3.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 5.2823 3.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0764 4.7830 3.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0905 3.3001 3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0367 2.5061 2.9404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 2.6727 1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0675 2.1888 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 0.6844 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8986 -0.0616 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7168 -1.5854 0.2458 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4237 -2.1587 1.4438 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8674 -1.7957 5.6526 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5922 -2.3045 5.4461 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.6664 -2.0001 5.9910 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4483 -1.8582 4.7036 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6553 -0.5063 4.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -0.3281 3.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7683 -1.3567 2.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7011 1.0159 2.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4537 0.9593 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7722 0.2912 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3891 0.3329 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5112 -0.3347 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1974 -0.2760 -2.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3045 -0.9347 -3.5274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9946 -0.8650 -4.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2026 -1.4805 -5.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8968 -0.7331 -6.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0430 -1.3257 -7.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 -0.5468 -7.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 0.8917 -7.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7050 1.6624 -7.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 1.0507 -8.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2197 1.8631 3.6652 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2316 1.9808 4.6532 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7486 3.1973 3.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7910 4.1506 2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4819 5.4555 2.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7916 6.5501 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4332 6.5503 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5853 5.4434 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2139 5.6352 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4424 6.8829 -1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1731 6.8964 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7856 5.7858 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2106 5.8898 -2.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1872 4.8632 -3.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 3.4443 -3.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 3.1578 -4.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 1.7002 -3.9614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7786 -3.4372 6.4050 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5929 -3.4971 7.8032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 -4.3224 5.7926 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8582 -4.3740 4.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5996 -3.6756 6.1152 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7532 -3.5828 7.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9577 -0.2165 4.2285 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3045 0.5948 5.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4436 -0.0102 4.3722 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7966 1.2893 3.9893 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2095 -0.9343 3.4321 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5284 -0.9445 3.9651 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7370 10.1235 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4676 11.6455 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8395 10.1344 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1270 10.9698 4.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4176 11.9350 2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5535 10.0375 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3553 8.9225 3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 10.0960 4.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2464 11.0838 3.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1022 9.1621 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3915 9.4937 4.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6131 7.5992 5.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4774 7.2297 3.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5788 6.8691 2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5817 7.0744 3.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5064 5.2074 4.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2472 4.7098 3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1248 5.0222 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7049 5.2802 3.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 2.9035 3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0124 3.1999 4.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0105 2.6667 3.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7530 1.4243 3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3231 3.7280 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9968 2.1038 1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1056 2.4189 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0114 2.6542 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1453 0.4541 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5305 0.4652 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 0.1044 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2157 -4.1180 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
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91237 1 0
M END
PDB for NP0022887 (Trehalose-6,6'-dicorynomycolate)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -5.043 10.688 2.383 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.842 10.978 3.281 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.825 9.848 2.966 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.600 10.012 3.779 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.500 9.066 3.609 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.565 7.646 3.949 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.565 6.756 3.336 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.416 5.282 3.730 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.076 4.783 3.252 0.00 0.00 C+0 HETATM 10 C UNK 0 0.091 3.300 3.580 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.037 2.506 2.940 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.093 2.673 1.464 0.00 0.00 C+0 HETATM 13 C UNK 0 0.068 2.189 0.679 0.00 0.00 C+0 HETATM 14 C UNK 0 0.305 0.684 0.771 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.899 -0.062 0.302 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.717 -1.585 0.246 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.424 -2.159 1.444 0.00 0.00 O+0 HETATM 18 C UNK 0 -1.910 -2.141 -0.447 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.900 -3.635 -0.680 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.751 -4.126 -1.470 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.521 -3.496 -2.801 0.00 0.00 C+0 HETATM 22 C UNK 0 0.687 -4.194 -3.422 0.00 0.00 C+0 HETATM 23 C UNK 0 0.389 -5.652 -3.746 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.666 -5.761 -4.792 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.994 -7.171 -5.141 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.642 -7.881 -3.974 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.961 -9.307 -4.308 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.672 -9.970 -3.159 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.979 -9.299 -2.849 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.723 -9.989 -1.739 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.961 -10.017 -0.459 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.755 -10.715 0.644 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.104 -1.962 0.485 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.699 -0.872 0.425 0.00 0.00 O+0 HETATM 35 O UNK 0 -3.547 -2.894 1.348 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.521 -3.053 2.255 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.662 -2.317 3.524 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.650 -2.483 4.400 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.612 -1.652 4.456 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.867 -1.796 5.653 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.592 -2.305 5.446 0.00 0.00 C+0 HETATM 42 O UNK 0 0.426 -1.488 5.833 0.00 0.00 O+0 HETATM 43 C UNK 0 1.666 -2.000 5.991 0.00 0.00 C+0 HETATM 44 C UNK 0 2.448 -1.858 4.704 0.00 0.00 C+0 HETATM 45 O UNK 0 2.655 -0.506 4.318 0.00 0.00 O+0 HETATM 46 C UNK 0 3.378 -0.328 3.121 0.00 0.00 C+0 HETATM 47 O UNK 0 3.768 -1.357 2.493 0.00 0.00 O+0 HETATM 48 C UNK 0 3.701 1.016 2.572 0.00 0.00 C+0 HETATM 49 C UNK 0 4.454 0.959 1.306 0.00 0.00 C+0 HETATM 50 C UNK 0 5.772 0.291 1.289 0.00 0.00 C+0 HETATM 51 C UNK 0 6.389 0.333 -0.122 0.00 0.00 C+0 HETATM 52 C UNK 0 5.511 -0.335 -1.120 0.00 0.00 C+0 HETATM 53 C UNK 0 6.197 -0.276 -2.487 0.00 0.00 C+0 HETATM 54 C UNK 0 5.305 -0.935 -3.527 0.00 0.00 C+0 HETATM 55 C UNK 0 5.995 -0.865 -4.864 0.00 0.00 C+0 HETATM 56 C UNK 0 5.203 -1.480 -5.967 0.00 0.00 C+0 HETATM 57 C UNK 0 3.897 -0.733 -6.130 0.00 0.00 C+0 HETATM 58 C UNK 0 3.043 -1.326 -7.226 0.00 0.00 C+0 HETATM 59 C UNK 0 1.779 -0.547 -7.367 0.00 0.00 C+0 HETATM 60 C UNK 0 2.007 0.892 -7.764 0.00 0.00 C+0 HETATM 61 C UNK 0 0.705 1.662 -7.916 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.190 1.051 -8.944 0.00 0.00 C+0 HETATM 63 C UNK 0 4.220 1.863 3.665 0.00 0.00 C+0 HETATM 64 O UNK 0 3.232 1.981 4.653 0.00 0.00 O+0 HETATM 65 C UNK 0 4.749 3.197 3.340 0.00 0.00 C+0 HETATM 66 C UNK 0 3.791 4.151 2.663 0.00 0.00 C+0 HETATM 67 C UNK 0 4.482 5.455 2.445 0.00 0.00 C+0 HETATM 68 C UNK 0 3.792 6.550 1.776 0.00 0.00 C+0 HETATM 69 C UNK 0 3.433 6.550 0.358 0.00 0.00 C+0 HETATM 70 C UNK 0 2.585 5.443 -0.127 0.00 0.00 C+0 HETATM 71 C UNK 0 2.214 5.635 -1.623 0.00 0.00 C+0 HETATM 72 C UNK 0 1.442 6.883 -1.861 0.00 0.00 C+0 HETATM 73 C UNK 0 0.173 6.896 -1.070 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.786 5.786 -1.407 0.00 0.00 C+0 HETATM 75 C UNK 0 -1.211 5.890 -2.845 0.00 0.00 C+0 HETATM 76 C UNK 0 -2.187 4.863 -3.289 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.758 3.444 -3.217 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.540 3.158 -4.079 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.194 1.700 -3.961 0.00 0.00 C+0 HETATM 80 C UNK 0 1.779 -3.437 6.405 0.00 0.00 C+0 HETATM 81 O UNK 0 1.593 -3.497 7.803 0.00 0.00 O+0 HETATM 82 C UNK 0 0.727 -4.322 5.793 0.00 0.00 C+0 HETATM 83 O UNK 0 0.858 -4.374 4.395 0.00 0.00 O+0 HETATM 84 C UNK 0 -0.600 -3.676 6.115 0.00 0.00 C+0 HETATM 85 O UNK 0 -0.753 -3.583 7.490 0.00 0.00 O+0 HETATM 86 C UNK 0 -2.958 -0.217 4.229 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.305 0.595 5.201 0.00 0.00 O+0 HETATM 88 C UNK 0 -4.444 -0.010 4.372 0.00 0.00 C+0 HETATM 89 O UNK 0 -4.797 1.289 3.989 0.00 0.00 O+0 HETATM 90 C UNK 0 -5.210 -0.934 3.432 0.00 0.00 C+0 HETATM 91 O UNK 0 -6.528 -0.945 3.965 0.00 0.00 O+0 HETATM 92 H UNK 0 -4.737 10.123 1.476 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.468 11.646 2.028 0.00 0.00 H+0 HETATM 94 H UNK 0 -5.840 10.134 2.896 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.127 10.970 4.337 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.418 11.935 2.927 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.554 10.037 1.902 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.355 8.922 3.109 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.899 10.096 4.881 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.246 11.084 3.579 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.102 9.162 2.524 0.00 0.00 H+0 HETATM 102 H UNK 0 0.392 9.494 4.190 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.613 7.599 5.096 0.00 0.00 H+0 HETATM 104 H UNK 0 0.477 7.230 3.767 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.579 6.869 2.241 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.582 7.074 3.748 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.506 5.207 4.810 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.247 4.710 3.252 0.00 0.00 H+0 HETATM 109 H UNK 0 0.125 5.022 2.212 0.00 0.00 H+0 HETATM 110 H UNK 0 0.705 5.280 3.881 0.00 0.00 H+0 HETATM 111 H UNK 0 1.064 2.904 3.263 0.00 0.00 H+0 HETATM 112 H UNK 0 0.012 3.200 4.677 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.010 2.667 3.380 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.753 1.424 3.126 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.323 3.728 1.171 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.997 2.104 1.112 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.106 2.419 -0.387 0.00 0.00 H+0 HETATM 118 H UNK 0 1.011 2.654 1.004 0.00 0.00 H+0 HETATM 119 H UNK 0 1.145 0.454 0.102 0.00 0.00 H+0 HETATM 120 H UNK 0 0.531 0.465 1.815 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.694 0.104 1.038 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.296 0.311 -0.668 0.00 0.00 H+0 HETATM 123 H UNK 0 0.225 -1.698 -0.383 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.849 -2.999 1.667 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.141 -1.565 -1.340 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.886 -3.904 -1.078 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.846 -4.124 0.325 0.00 0.00 H+0 HETATM 128 H UNK 0 0.216 -4.118 -0.912 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.945 -5.226 -1.652 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.371 -3.478 -3.480 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.173 -2.428 -2.647 0.00 0.00 H+0 HETATM 132 H UNK 0 1.515 -4.193 -2.669 0.00 0.00 H+0 HETATM 133 H UNK 0 1.066 -3.664 -4.309 0.00 0.00 H+0 HETATM 134 H UNK 0 0.226 -6.280 -2.878 0.00 0.00 H+0 HETATM 135 H UNK 0 1.344 -6.030 -4.223 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.325 -5.225 -5.715 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.638 -5.298 -4.437 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.704 -7.221 -6.018 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.082 -7.740 -5.487 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.090 -7.763 -3.048 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.639 -7.363 -3.846 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.535 -9.375 -5.255 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.993 -9.824 -4.459 0.00 0.00 H+0 HETATM 144 H UNK 0 -2.046 -9.896 -2.220 0.00 0.00 H+0 HETATM 145 H UNK 0 -2.804 -11.061 -3.332 0.00 0.00 H+0 HETATM 146 H UNK 0 -3.789 -8.250 -2.502 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.596 -9.320 -3.775 0.00 0.00 H+0 HETATM 148 H UNK 0 -5.662 -9.406 -1.573 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.953 -11.017 -2.104 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.806 -8.984 -0.091 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.995 -10.550 -0.556 0.00 0.00 H+0 HETATM 152 H UNK 0 -4.044 -10.976 1.449 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.293 -11.602 0.240 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.510 -9.979 1.015 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.472 -4.170 2.570 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.570 -3.048 1.742 0.00 0.00 H+0 HETATM 157 H UNK 0 -5.544 -2.911 4.052 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.887 -1.958 3.660 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.458 -2.496 4.362 0.00 0.00 H+0 HETATM 160 H UNK 0 2.249 -1.364 6.748 0.00 0.00 H+0 HETATM 161 H UNK 0 3.471 -2.293 4.794 0.00 0.00 H+0 HETATM 162 H UNK 0 1.971 -2.410 3.869 0.00 0.00 H+0 HETATM 163 H UNK 0 2.677 1.446 2.311 0.00 0.00 H+0 HETATM 164 H UNK 0 3.792 0.387 0.582 0.00 0.00 H+0 HETATM 165 H UNK 0 4.562 1.958 0.812 0.00 0.00 H+0 HETATM 166 H UNK 0 6.534 0.754 1.948 0.00 0.00 H+0 HETATM 167 H UNK 0 5.764 -0.784 1.546 0.00 0.00 H+0 HETATM 168 H UNK 0 7.343 -0.228 -0.057 0.00 0.00 H+0 HETATM 169 H UNK 0 6.647 1.344 -0.440 0.00 0.00 H+0 HETATM 170 H UNK 0 4.507 0.134 -1.243 0.00 0.00 H+0 HETATM 171 H UNK 0 5.304 -1.397 -0.872 0.00 0.00 H+0 HETATM 172 H UNK 0 7.177 -0.743 -2.408 0.00 0.00 H+0 HETATM 173 H UNK 0 6.263 0.798 -2.744 0.00 0.00 H+0 HETATM 174 H UNK 0 5.266 -2.026 -3.239 0.00 0.00 H+0 HETATM 175 H UNK 0 4.287 -0.561 -3.500 0.00 0.00 H+0 HETATM 176 H UNK 0 6.231 0.180 -5.164 0.00 0.00 H+0 HETATM 177 H UNK 0 6.986 -1.378 -4.839 0.00 0.00 H+0 HETATM 178 H UNK 0 5.040 -2.572 -5.839 0.00 0.00 H+0 HETATM 179 H UNK 0 5.761 -1.369 -6.915 0.00 0.00 H+0 HETATM 180 H UNK 0 4.172 0.296 -6.407 0.00 0.00 H+0 HETATM 181 H UNK 0 3.331 -0.827 -5.189 0.00 0.00 H+0 HETATM 182 H UNK 0 2.761 -2.380 -7.004 0.00 0.00 H+0 HETATM 183 H UNK 0 3.596 -1.317 -8.191 0.00 0.00 H+0 HETATM 184 H UNK 0 1.219 -0.543 -6.385 0.00 0.00 H+0 HETATM 185 H UNK 0 1.089 -1.019 -8.081 0.00 0.00 H+0 HETATM 186 H UNK 0 2.494 0.956 -8.767 0.00 0.00 H+0 HETATM 187 H UNK 0 2.644 1.404 -7.018 0.00 0.00 H+0 HETATM 188 H UNK 0 0.994 2.705 -8.205 0.00 0.00 H+0 HETATM 189 H UNK 0 0.192 1.679 -6.951 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.971 1.811 -9.216 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.786 0.246 -8.414 0.00 0.00 H+0 HETATM 192 H UNK 0 0.317 0.633 -9.817 0.00 0.00 H+0 HETATM 193 H UNK 0 5.060 1.323 4.214 0.00 0.00 H+0 HETATM 194 H UNK 0 3.588 2.415 5.479 0.00 0.00 H+0 HETATM 195 H UNK 0 5.710 3.232 2.793 0.00 0.00 H+0 HETATM 196 H UNK 0 4.987 3.691 4.332 0.00 0.00 H+0 HETATM 197 H UNK 0 2.942 4.391 3.396 0.00 0.00 H+0 HETATM 198 H UNK 0 3.315 3.772 1.798 0.00 0.00 H+0 HETATM 199 H UNK 0 5.420 5.234 1.820 0.00 0.00 H+0 HETATM 200 H UNK 0 4.965 5.791 3.433 0.00 0.00 H+0 HETATM 201 H UNK 0 4.479 7.476 1.929 0.00 0.00 H+0 HETATM 202 H UNK 0 2.887 6.860 2.414 0.00 0.00 H+0 HETATM 203 H UNK 0 2.852 7.513 0.117 0.00 0.00 H+0 HETATM 204 H UNK 0 4.338 6.617 -0.324 0.00 0.00 H+0 HETATM 205 H UNK 0 1.667 5.260 0.428 0.00 0.00 H+0 HETATM 206 H UNK 0 3.244 4.515 -0.175 0.00 0.00 H+0 HETATM 207 H UNK 0 3.190 5.643 -2.159 0.00 0.00 H+0 HETATM 208 H UNK 0 1.692 4.715 -1.916 0.00 0.00 H+0 HETATM 209 H UNK 0 1.232 7.026 -2.966 0.00 0.00 H+0 HETATM 210 H UNK 0 2.043 7.763 -1.601 0.00 0.00 H+0 HETATM 211 H UNK 0 0.432 6.854 -0.013 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.375 7.848 -1.342 0.00 0.00 H+0 HETATM 213 H UNK 0 -1.668 5.920 -0.752 0.00 0.00 H+0 HETATM 214 H UNK 0 -0.367 4.782 -1.197 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.693 6.889 -2.992 0.00 0.00 H+0 HETATM 216 H UNK 0 -0.349 5.888 -3.543 0.00 0.00 H+0 HETATM 217 H UNK 0 -2.398 5.075 -4.377 0.00 0.00 H+0 HETATM 218 H UNK 0 -3.177 4.973 -2.785 0.00 0.00 H+0 HETATM 219 H UNK 0 -2.596 2.829 -3.627 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.545 3.058 -2.220 0.00 0.00 H+0 HETATM 221 H UNK 0 0.294 3.774 -3.681 0.00 0.00 H+0 HETATM 222 H UNK 0 -0.702 3.482 -5.116 0.00 0.00 H+0 HETATM 223 H UNK 0 -0.605 1.323 -3.014 0.00 0.00 H+0 HETATM 224 H UNK 0 0.897 1.608 -3.931 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.643 1.103 -4.806 0.00 0.00 H+0 HETATM 226 H UNK 0 2.794 -3.856 6.226 0.00 0.00 H+0 HETATM 227 H UNK 0 2.023 -2.747 8.251 0.00 0.00 H+0 HETATM 228 H UNK 0 0.801 -5.346 6.227 0.00 0.00 H+0 HETATM 229 H UNK 0 1.417 -5.119 4.115 0.00 0.00 H+0 HETATM 230 H UNK 0 -1.453 -4.250 5.701 0.00 0.00 H+0 HETATM 231 H UNK 0 -1.313 -2.779 7.714 0.00 0.00 H+0 HETATM 232 H UNK 0 -2.667 0.070 3.199 0.00 0.00 H+0 HETATM 233 H UNK 0 -2.549 0.184 6.075 0.00 0.00 H+0 HETATM 234 H UNK 0 -4.796 -0.225 5.394 0.00 0.00 H+0 HETATM 235 H UNK 0 -5.749 1.446 4.147 0.00 0.00 H+0 HETATM 236 H UNK 0 -5.338 -0.521 2.423 0.00 0.00 H+0 HETATM 237 H UNK 0 -6.916 -1.811 3.621 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 1 3 95 96 CONECT 3 2 4 97 98 CONECT 4 3 5 99 100 CONECT 5 4 6 101 102 CONECT 6 5 7 103 104 CONECT 7 6 8 105 106 CONECT 8 7 9 107 108 CONECT 9 8 10 109 110 CONECT 10 9 11 111 112 CONECT 11 10 12 113 114 CONECT 12 11 13 115 116 CONECT 13 12 14 117 118 CONECT 14 13 15 119 120 CONECT 15 14 16 121 122 CONECT 16 15 17 18 123 CONECT 17 16 124 CONECT 18 16 19 33 125 CONECT 19 18 20 126 127 CONECT 20 19 21 128 129 CONECT 21 20 22 130 131 CONECT 22 21 23 132 133 CONECT 23 22 24 134 135 CONECT 24 23 25 136 137 CONECT 25 24 26 138 139 CONECT 26 25 27 140 141 CONECT 27 26 28 142 143 CONECT 28 27 29 144 145 CONECT 29 28 30 146 147 CONECT 30 29 31 148 149 CONECT 31 30 32 150 151 CONECT 32 31 152 153 154 CONECT 33 18 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 37 155 156 CONECT 37 36 38 90 157 CONECT 38 37 39 CONECT 39 38 40 86 158 CONECT 40 39 41 CONECT 41 40 42 84 159 CONECT 42 41 43 CONECT 43 42 44 80 160 CONECT 44 43 45 161 162 CONECT 45 44 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 63 163 CONECT 49 48 50 164 165 CONECT 50 49 51 166 167 CONECT 51 50 52 168 169 CONECT 52 51 53 170 171 CONECT 53 52 54 172 173 CONECT 54 53 55 174 175 CONECT 55 54 56 176 177 CONECT 56 55 57 178 179 CONECT 57 56 58 180 181 CONECT 58 57 59 182 183 CONECT 59 58 60 184 185 CONECT 60 59 61 186 187 CONECT 61 60 62 188 189 CONECT 62 61 190 191 192 CONECT 63 48 64 65 193 CONECT 64 63 194 CONECT 65 63 66 195 196 CONECT 66 65 67 197 198 CONECT 67 66 68 199 200 CONECT 68 67 69 201 202 CONECT 69 68 70 203 204 CONECT 70 69 71 205 206 CONECT 71 70 72 207 208 CONECT 72 71 73 209 210 CONECT 73 72 74 211 212 CONECT 74 73 75 213 214 CONECT 75 74 76 215 216 CONECT 76 75 77 217 218 CONECT 77 76 78 219 220 CONECT 78 77 79 221 222 CONECT 79 78 223 224 225 CONECT 80 43 81 82 226 CONECT 81 80 227 CONECT 82 80 83 84 228 CONECT 83 82 229 CONECT 84 82 85 41 230 CONECT 85 84 231 CONECT 86 39 87 88 232 CONECT 87 86 233 CONECT 88 86 89 90 234 CONECT 89 88 235 CONECT 90 88 91 37 236 CONECT 91 90 237 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 2 CONECT 96 2 CONECT 97 3 CONECT 98 3 CONECT 99 4 CONECT 100 4 CONECT 101 5 CONECT 102 5 CONECT 103 6 CONECT 104 6 CONECT 105 7 CONECT 106 7 CONECT 107 8 CONECT 108 8 CONECT 109 9 CONECT 110 9 CONECT 111 10 CONECT 112 10 CONECT 113 11 CONECT 114 11 CONECT 115 12 CONECT 116 12 CONECT 117 13 CONECT 118 13 CONECT 119 14 CONECT 120 14 CONECT 121 15 CONECT 122 15 CONECT 123 16 CONECT 124 17 CONECT 125 18 CONECT 126 19 CONECT 127 19 CONECT 128 20 CONECT 129 20 CONECT 130 21 CONECT 131 21 CONECT 132 22 CONECT 133 22 CONECT 134 23 CONECT 135 23 CONECT 136 24 CONECT 137 24 CONECT 138 25 CONECT 139 25 CONECT 140 26 CONECT 141 26 CONECT 142 27 CONECT 143 27 CONECT 144 28 CONECT 145 28 CONECT 146 29 CONECT 147 29 CONECT 148 30 CONECT 149 30 CONECT 150 31 CONECT 151 31 CONECT 152 32 CONECT 153 32 CONECT 154 32 CONECT 155 36 CONECT 156 36 CONECT 157 37 CONECT 158 39 CONECT 159 41 CONECT 160 43 CONECT 161 44 CONECT 162 44 CONECT 163 48 CONECT 164 49 CONECT 165 49 CONECT 166 50 CONECT 167 50 CONECT 168 51 CONECT 169 51 CONECT 170 52 CONECT 171 52 CONECT 172 53 CONECT 173 53 CONECT 174 54 CONECT 175 54 CONECT 176 55 CONECT 177 55 CONECT 178 56 CONECT 179 56 CONECT 180 57 CONECT 181 57 CONECT 182 58 CONECT 183 58 CONECT 184 59 CONECT 185 59 CONECT 186 60 CONECT 187 60 CONECT 188 61 CONECT 189 61 CONECT 190 62 CONECT 191 62 CONECT 192 62 CONECT 193 63 CONECT 194 64 CONECT 195 65 CONECT 196 65 CONECT 197 66 CONECT 198 66 CONECT 199 67 CONECT 200 67 CONECT 201 68 CONECT 202 68 CONECT 203 69 CONECT 204 69 CONECT 205 70 CONECT 206 70 CONECT 207 71 CONECT 208 71 CONECT 209 72 CONECT 210 72 CONECT 211 73 CONECT 212 73 CONECT 213 74 CONECT 214 74 CONECT 215 75 CONECT 216 75 CONECT 217 76 CONECT 218 76 CONECT 219 77 CONECT 220 77 CONECT 221 78 CONECT 222 78 CONECT 223 79 CONECT 224 79 CONECT 225 79 CONECT 226 80 CONECT 227 81 CONECT 228 82 CONECT 229 83 CONECT 230 84 CONECT 231 85 CONECT 232 86 CONECT 233 87 CONECT 234 88 CONECT 235 89 CONECT 236 90 CONECT 237 91 MASTER 0 0 0 0 0 0 0 0 237 0 476 0 END SMILES for NP0022887 (Trehalose-6,6'-dicorynomycolate)[H]O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C(=O)OC([H])([H])[C@@]1([H])O[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0022887 (Trehalose-6,6'-dicorynomycolate)InChI=1S/C76H146O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h61-72,75-84H,5-60H2,1-4H3/t61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1 3D Structure for NP0022887 (Trehalose-6,6'-dicorynomycolate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C76H146O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1299.9890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1299.06617 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@H](CCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H146O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h61-72,75-84H,5-60H2,1-4H3/t61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LFRXCNXVZHVRSE-JEZACWOJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA004786 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00012037 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 147135 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 168207 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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