Showing NP-Card for GDGT0 (NP0004193)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:40:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004193 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | GDGT0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | GDGT0 is found in Unknown-fungus sp. It was first documented in 2002 (PMID: 12039760). Based on a literature review very few articles have been published on [38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacontan-2-yl]methanol. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004193 (GDGT0)
Mrv1652307012117503D
264264 0 0 0 0 999 V2000
5.5663 12.0836 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8125 11.2168 -0.4401 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.1774 8.0507 0.3984 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1003 8.5953 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.2111 6.6975 0.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6278 6.4833 0.2349 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7482 5.1353 -0.4505 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0521 5.2724 -1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8864 4.3775 0.2328 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3999 3.3036 -0.6850 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3541 1.9352 -0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0
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10.2490 8.7596 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0004193 (GDGT0)
RDKit 3D
264264 0 0 0 0 0 0 0 0999 V2000
5.5663 12.0836 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8099 11.6859 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0004193 (GDGT0)
Mrv1652307012117503D
264264 0 0 0 0 999 V2000
5.5663 12.0836 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8125 11.2168 -0.4401 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6991 10.3944 0.4424 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1032 10.2631 -0.0609 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4057 8.8804 -0.5966 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1774 8.0507 0.3984 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1003 8.5953 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6195 7.8750 0.0105 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2111 6.6975 0.7529 C 0 0 2 0 0 0 0 0 0 0 0 0
11.6278 6.4833 0.2349 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7482 5.1353 -0.4505 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0521 5.2724 -1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8864 4.3775 0.2328 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3999 3.3036 -0.6850 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3541 1.9352 -0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8588 1.9329 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9370 1.4249 -0.1092 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7902 0.1153 0.6019 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5923 -0.9367 -0.1368 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4163 -2.3016 0.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7101 -3.0789 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3121 -3.0198 -0.2103 C 0 0 2 0 0 0 0 0 0 0 0 0
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10.4108 -5.2574 -0.5817 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.0452 -9.6025 -0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.7436 -10.4225 0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3417 -11.6551 -0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.6660 13.9341 -0.2494 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.9113 13.4899 0.4481 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5525 12.2803 -0.2117 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9370 12.1437 0.3984 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8158 12.7975 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2989 12.7351 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6569 10.8225 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.7875 10.4811 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3670 10.9974 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0062 8.9439 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4484 8.3792 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7057 7.0396 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9255 9.3165 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2758 7.7283 2.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1035 8.9891 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2490 8.7596 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.2855 6.8709 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.3457 -7.6013 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9423 -5.1341 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7058 -5.3777 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9967 -7.0011 -1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1971 -5.6160 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1729 -4.8847 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8020 -3.7907 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5051 -3.9412 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0560 -3.4138 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7043 -1.9704 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7160 -1.8219 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7176 -1.3096 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0146 -3.0521 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4377 -0.7757 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8835 -1.4845 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9420 0.0655 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8691 0.5381 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8938 2.0583 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4831 0.8873 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7194 1.8909 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9909 2.3866 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7741 0.8255 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9329 1.1332 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7898 3.9896 -0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2379 3.9666 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2005 3.1297 1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9155 3.7946 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5496 5.2148 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0939 5.4435 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6662 5.8250 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6989 6.9551 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4743 7.6283 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4527 8.2092 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8518 6.9781 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1612 6.0653 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7200 7.9085 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6958 8.6505 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7645 9.9434 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6340 8.5995 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8646 11.4809 -1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3562 10.7616 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0978 9.4962 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6330 8.7539 -0.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8316 11.7466 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6545 11.0478 0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9001 11.3449 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6352 13.1848 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2236 13.0528 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 13.6272 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9360 9.9241 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 11.0731 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2867 12.8141 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4833 11.2005 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7797 13.2310 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 12.0618 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 14.6237 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 14.8322 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2558 15.7645 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1784 14.3406 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7658 13.2576 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6405 14.3428 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5846 12.4034 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9639 11.3896 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4097 13.1404 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8099 11.6859 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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92 2 1 0 0 0 0
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1 94 1 0 0 0 0
1 95 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
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11113 1 6 0 0 0
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14119 1 0 0 0 0
14120 1 0 0 0 0
15121 1 6 0 0 0
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21132 1 0 0 0 0
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21134 1 0 0 0 0
22135 1 0 0 0 0
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25141 1 6 0 0 0
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26144 1 0 0 0 0
27145 1 0 0 0 0
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28147 1 0 0 0 0
28148 1 0 0 0 0
29149 1 0 0 0 0
29150 1 0 0 0 0
30151 1 6 0 0 0
31152 1 0 0 0 0
31153 1 0 0 0 0
31154 1 0 0 0 0
32155 1 0 0 0 0
32156 1 0 0 0 0
33157 1 0 0 0 0
33158 1 0 0 0 0
35159 1 1 0 0 0
36160 1 0 0 0 0
36161 1 0 0 0 0
37162 1 0 0 0 0
38163 1 0 0 0 0
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40165 1 0 0 0 0
40166 1 0 0 0 0
41167 1 0 0 0 0
41168 1 0 0 0 0
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43172 1 0 0 0 0
44173 1 0 0 0 0
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45175 1 0 0 0 0
45176 1 0 0 0 0
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46178 1 0 0 0 0
47179 1 1 0 0 0
48180 1 0 0 0 0
48181 1 0 0 0 0
48182 1 0 0 0 0
49183 1 0 0 0 0
49184 1 0 0 0 0
50185 1 0 0 0 0
50186 1 0 0 0 0
51187 1 0 0 0 0
51188 1 0 0 0 0
52189 1 6 0 0 0
53190 1 0 0 0 0
53191 1 0 0 0 0
53192 1 0 0 0 0
54193 1 0 0 0 0
54194 1 0 0 0 0
55195 1 0 0 0 0
55196 1 0 0 0 0
56197 1 0 0 0 0
56198 1 0 0 0 0
57199 1 6 0 0 0
58200 1 0 0 0 0
58201 1 0 0 0 0
58202 1 0 0 0 0
59203 1 0 0 0 0
59204 1 0 0 0 0
60205 1 0 0 0 0
60206 1 0 0 0 0
61207 1 1 0 0 0
62208 1 0 0 0 0
62209 1 0 0 0 0
62210 1 0 0 0 0
63211 1 0 0 0 0
63212 1 0 0 0 0
64213 1 0 0 0 0
64214 1 0 0 0 0
65215 1 0 0 0 0
65216 1 0 0 0 0
66217 1 6 0 0 0
67218 1 0 0 0 0
67219 1 0 0 0 0
67220 1 0 0 0 0
68221 1 0 0 0 0
68222 1 0 0 0 0
69223 1 0 0 0 0
69224 1 0 0 0 0
70225 1 0 0 0 0
70226 1 0 0 0 0
71227 1 6 0 0 0
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72229 1 0 0 0 0
72230 1 0 0 0 0
73231 1 0 0 0 0
73232 1 0 0 0 0
74233 1 0 0 0 0
74234 1 0 0 0 0
75235 1 0 0 0 0
75236 1 0 0 0 0
76237 1 6 0 0 0
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77240 1 0 0 0 0
78241 1 0 0 0 0
78242 1 0 0 0 0
79243 1 0 0 0 0
79244 1 0 0 0 0
81245 1 1 0 0 0
82246 1 0 0 0 0
82247 1 0 0 0 0
83248 1 0 0 0 0
84249 1 0 0 0 0
84250 1 0 0 0 0
86251 1 0 0 0 0
86252 1 0 0 0 0
87253 1 0 0 0 0
87254 1 0 0 0 0
88255 1 6 0 0 0
89256 1 0 0 0 0
89257 1 0 0 0 0
89258 1 0 0 0 0
90259 1 0 0 0 0
90260 1 0 0 0 0
91261 1 0 0 0 0
91262 1 0 0 0 0
92263 1 0 0 0 0
92264 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004193
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[C@]([H])(OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])OC1([H])[H])C([H])([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70+,71-,72-,73-,74+,75-,76-,77-,78-,79-,80+,81-,82+,83-,84-,85-,86-/m1/s1
> <INCHI_KEY>
VMHUDYKDOMRJOK-UHFFFAOYSA-N
> <FORMULA>
C86H172O6
> <MOLECULAR_WEIGHT>
1302.316
> <EXACT_MASS>
1301.315393258
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
264
> <JCHEM_AVERAGE_POLARIZABILITY>
179.63232587452245
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,7R,11R,15R,19R,22R,26R,30R,34R,38R,43S,47S,51S,55R,58S,62R,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacontan-2-yl]methanol
> <JCHEM_LOGP>
29.194223683999997
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.904119438458522
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.30205944713056
> <JCHEM_PKA_STRONGEST_BASIC>
-2.972408677721667
> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001
> <JCHEM_REFRACTIVITY>
405.5525999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,7R,11R,15R,19R,22R,26R,30R,34R,38R,43S,47S,51S,55R,58S,62R,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacontan-2-yl]methanol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004193 (GDGT0)
RDKit 3D
264264 0 0 0 0 0 0 0 0999 V2000
5.5663 12.0836 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8125 11.2168 -0.4401 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6991 10.3944 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1032 10.2631 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4057 8.8804 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1774 8.0507 0.3984 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1003 8.5953 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6195 7.8750 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2111 6.6975 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6278 6.4833 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7482 5.1353 -0.4505 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0521 5.2724 -1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8864 4.3775 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3999 3.3036 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3541 1.9352 -0.0522 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8588 1.9329 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9370 1.4249 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7902 0.1153 0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5923 -0.9367 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4163 -2.3016 0.5105 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7101 -3.0789 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3121 -3.0198 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9049 -4.2976 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4108 -5.2574 -0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8995 -6.6659 -0.3388 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3811 -6.6581 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1580 -7.2970 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6977 -7.4077 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1610 -8.8068 0.7472 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0452 -9.6025 -0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6938 -10.9536 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6035 -9.7131 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7436 -10.4225 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3417 -11.6551 -0.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4280 -12.2939 0.3185 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4144 -13.7661 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0395 -14.0037 -1.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1008 -11.6307 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0326 -12.4996 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0398 -12.1978 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1937 -11.6107 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004193 (GDGT0)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 5.566 12.084 -1.407 0.00 0.00 C+0 HETATM 2 C UNK 0 4.813 11.217 -0.440 0.00 0.00 C+0 HETATM 3 C UNK 0 5.699 10.394 0.442 0.00 0.00 C+0 HETATM 4 C UNK 0 7.103 10.263 -0.061 0.00 0.00 C+0 HETATM 5 C UNK 0 7.406 8.880 -0.597 0.00 0.00 C+0 HETATM 6 C UNK 0 8.177 8.051 0.398 0.00 0.00 C+0 HETATM 7 C UNK 0 8.100 8.595 1.800 0.00 0.00 C+0 HETATM 8 C UNK 0 9.620 7.875 0.011 0.00 0.00 C+0 HETATM 9 C UNK 0 10.211 6.697 0.753 0.00 0.00 C+0 HETATM 10 C UNK 0 11.628 6.483 0.235 0.00 0.00 C+0 HETATM 11 C UNK 0 11.748 5.135 -0.451 0.00 0.00 C+0 HETATM 12 C UNK 0 12.052 5.272 -1.925 0.00 0.00 C+0 HETATM 13 C UNK 0 12.886 4.378 0.233 0.00 0.00 C+0 HETATM 14 C UNK 0 13.400 3.304 -0.685 0.00 0.00 C+0 HETATM 15 C UNK 0 13.354 1.935 -0.052 0.00 0.00 C+0 HETATM 16 C UNK 0 13.859 1.933 1.365 0.00 0.00 C+0 HETATM 17 C UNK 0 11.937 1.425 -0.109 0.00 0.00 C+0 HETATM 18 C UNK 0 11.790 0.115 0.602 0.00 0.00 C+0 HETATM 19 C UNK 0 12.592 -0.937 -0.137 0.00 0.00 C+0 HETATM 20 C UNK 0 12.416 -2.302 0.510 0.00 0.00 C+0 HETATM 21 C UNK 0 13.710 -3.079 0.343 0.00 0.00 C+0 HETATM 22 C UNK 0 11.312 -3.020 -0.210 0.00 0.00 C+0 HETATM 23 C UNK 0 10.905 -4.298 0.481 0.00 0.00 C+0 HETATM 24 C UNK 0 10.411 -5.257 -0.582 0.00 0.00 C+0 HETATM 25 C UNK 0 10.899 -6.666 -0.339 0.00 0.00 C+0 HETATM 26 C UNK 0 12.381 -6.658 -0.102 0.00 0.00 C+0 HETATM 27 C UNK 0 10.158 -7.297 0.825 0.00 0.00 C+0 HETATM 28 C UNK 0 8.698 -7.408 0.477 0.00 0.00 C+0 HETATM 29 C UNK 0 8.161 -8.807 0.747 0.00 0.00 C+0 HETATM 30 C UNK 0 8.045 -9.602 -0.528 0.00 0.00 C+0 HETATM 31 C UNK 0 8.694 -10.954 -0.426 0.00 0.00 C+0 HETATM 32 C UNK 0 6.604 -9.713 -0.989 0.00 0.00 C+0 HETATM 33 C UNK 0 5.744 -10.422 0.010 0.00 0.00 C+0 HETATM 34 O UNK 0 5.342 -11.655 -0.537 0.00 0.00 O+0 HETATM 35 C UNK 0 4.428 -12.294 0.319 0.00 0.00 C+0 HETATM 36 C UNK 0 4.414 -13.766 0.024 0.00 0.00 C+0 HETATM 37 O UNK 0 4.040 -14.004 -1.284 0.00 0.00 O+0 HETATM 38 C UNK 0 3.101 -11.631 0.136 0.00 0.00 C+0 HETATM 39 O UNK 0 2.033 -12.500 0.083 0.00 0.00 O+0 HETATM 40 C UNK 0 1.040 -12.198 1.030 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.194 -11.611 0.383 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.347 -12.585 0.457 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.751 -13.971 0.200 0.00 0.00 C+0 HETATM 44 C UNK 0 -2.357 -12.350 -0.646 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.896 -10.963 -0.678 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.082 -10.716 0.183 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.188 -11.693 -0.062 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.446 -11.949 -1.531 0.00 0.00 C+0 HETATM 49 C UNK 0 -6.471 -11.380 0.600 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.758 -9.927 0.827 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.976 -9.120 -0.385 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.374 -8.843 -0.778 0.00 0.00 C+0 HETATM 53 C UNK 0 -9.398 -9.808 -0.266 0.00 0.00 C+0 HETATM 54 C UNK 0 -8.782 -7.408 -0.483 0.00 0.00 C+0 HETATM 55 C UNK 0 -9.221 -7.183 0.917 0.00 0.00 C+0 HETATM 56 C UNK 0 -10.692 -6.749 0.957 0.00 0.00 C+0 HETATM 57 C UNK 0 -10.926 -5.539 0.077 0.00 0.00 C+0 HETATM 58 C UNK 0 -11.733 -5.912 -1.150 0.00 0.00 C+0 HETATM 59 C UNK 0 -11.591 -4.431 0.865 0.00 0.00 C+0 HETATM 60 C UNK 0 -12.450 -3.543 0.018 0.00 0.00 C+0 HETATM 61 C UNK 0 -12.565 -2.141 0.606 0.00 0.00 C+0 HETATM 62 C UNK 0 -13.847 -2.020 1.440 0.00 0.00 C+0 HETATM 63 C UNK 0 -12.509 -1.074 -0.445 0.00 0.00 C+0 HETATM 64 C UNK 0 -13.256 0.177 -0.077 0.00 0.00 C+0 HETATM 65 C UNK 0 -12.309 1.323 0.281 0.00 0.00 C+0 HETATM 66 C UNK 0 -11.903 2.034 -0.969 0.00 0.00 C+0 HETATM 67 C UNK 0 -10.564 1.551 -1.486 0.00 0.00 C+0 HETATM 68 C UNK 0 -11.785 3.530 -0.742 0.00 0.00 C+0 HETATM 69 C UNK 0 -10.994 3.846 0.513 0.00 0.00 C+0 HETATM 70 C UNK 0 -11.428 5.213 0.989 0.00 0.00 C+0 HETATM 71 C UNK 0 -10.892 6.293 0.054 0.00 0.00 C+0 HETATM 72 C UNK 0 -11.947 7.344 -0.180 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.603 6.845 0.572 0.00 0.00 C+0 HETATM 74 C UNK 0 -9.761 8.102 1.381 0.00 0.00 C+0 HETATM 75 C UNK 0 -8.601 9.047 1.082 0.00 0.00 C+0 HETATM 76 C UNK 0 -8.610 9.514 -0.339 0.00 0.00 C+0 HETATM 77 C UNK 0 -9.267 10.884 -0.441 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.180 9.593 -0.830 0.00 0.00 C+0 HETATM 79 C UNK 0 -6.496 10.865 -0.401 0.00 0.00 C+0 HETATM 80 O UNK 0 -5.126 10.688 -0.647 0.00 0.00 O+0 HETATM 81 C UNK 0 -4.436 11.457 0.313 0.00 0.00 C+0 HETATM 82 C UNK 0 -4.558 12.906 -0.115 0.00 0.00 C+0 HETATM 83 O UNK 0 -3.892 13.685 0.805 0.00 0.00 O+0 HETATM 84 C UNK 0 -3.002 11.013 0.366 0.00 0.00 C+0 HETATM 85 O UNK 0 -2.172 11.706 -0.487 0.00 0.00 O+0 HETATM 86 C UNK 0 -0.994 12.099 0.147 0.00 0.00 C+0 HETATM 87 C UNK 0 -0.125 12.797 -0.851 0.00 0.00 C+0 HETATM 88 C UNK 0 0.666 13.934 -0.249 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.188 14.732 0.696 0.00 0.00 C+0 HETATM 90 C UNK 0 1.911 13.490 0.448 0.00 0.00 C+0 HETATM 91 C UNK 0 2.553 12.280 -0.212 0.00 0.00 C+0 HETATM 92 C UNK 0 3.937 12.144 0.398 0.00 0.00 C+0 HETATM 93 H UNK 0 4.816 12.797 -1.851 0.00 0.00 H+0 HETATM 94 H UNK 0 6.299 12.735 -0.881 0.00 0.00 H+0 HETATM 95 H UNK 0 5.997 11.540 -2.260 0.00 0.00 H+0 HETATM 96 H UNK 0 4.106 10.596 -1.038 0.00 0.00 H+0 HETATM 97 H UNK 0 5.657 10.822 1.482 0.00 0.00 H+0 HETATM 98 H UNK 0 5.210 9.382 0.540 0.00 0.00 H+0 HETATM 99 H UNK 0 7.787 10.481 0.795 0.00 0.00 H+0 HETATM 100 H UNK 0 7.367 10.997 -0.849 0.00 0.00 H+0 HETATM 101 H UNK 0 8.006 8.944 -1.533 0.00 0.00 H+0 HETATM 102 H UNK 0 6.448 8.379 -0.895 0.00 0.00 H+0 HETATM 103 H UNK 0 7.706 7.040 0.418 0.00 0.00 H+0 HETATM 104 H UNK 0 8.925 9.316 2.028 0.00 0.00 H+0 HETATM 105 H UNK 0 8.276 7.728 2.497 0.00 0.00 H+0 HETATM 106 H UNK 0 7.104 8.989 2.058 0.00 0.00 H+0 HETATM 107 H UNK 0 10.249 8.760 0.275 0.00 0.00 H+0 HETATM 108 H UNK 0 9.704 7.644 -1.072 0.00 0.00 H+0 HETATM 109 H UNK 0 9.637 5.768 0.615 0.00 0.00 H+0 HETATM 110 H UNK 0 10.286 6.871 1.842 0.00 0.00 H+0 HETATM 111 H UNK 0 11.901 7.259 -0.530 0.00 0.00 H+0 HETATM 112 H UNK 0 12.380 6.605 1.050 0.00 0.00 H+0 HETATM 113 H UNK 0 10.830 4.551 -0.315 0.00 0.00 H+0 HETATM 114 H UNK 0 13.149 5.202 -2.122 0.00 0.00 H+0 HETATM 115 H UNK 0 11.475 4.510 -2.502 0.00 0.00 H+0 HETATM 116 H UNK 0 11.742 6.269 -2.309 0.00 0.00 H+0 HETATM 117 H UNK 0 12.449 3.919 1.143 0.00 0.00 H+0 HETATM 118 H UNK 0 13.664 5.123 0.471 0.00 0.00 H+0 HETATM 119 H UNK 0 12.823 3.249 -1.625 0.00 0.00 H+0 HETATM 120 H UNK 0 14.455 3.537 -0.954 0.00 0.00 H+0 HETATM 121 H UNK 0 14.000 1.274 -0.670 0.00 0.00 H+0 HETATM 122 H UNK 0 14.307 0.939 1.571 0.00 0.00 H+0 HETATM 123 H UNK 0 12.991 2.077 2.036 0.00 0.00 H+0 HETATM 124 H UNK 0 14.655 2.676 1.499 0.00 0.00 H+0 HETATM 125 H UNK 0 11.254 2.156 0.355 0.00 0.00 H+0 HETATM 126 H UNK 0 11.686 1.266 -1.178 0.00 0.00 H+0 HETATM 127 H UNK 0 12.133 0.149 1.651 0.00 0.00 H+0 HETATM 128 H UNK 0 10.728 -0.189 0.550 0.00 0.00 H+0 HETATM 129 H UNK 0 12.189 -0.975 -1.175 0.00 0.00 H+0 HETATM 130 H UNK 0 13.656 -0.692 -0.212 0.00 0.00 H+0 HETATM 131 H UNK 0 12.164 -2.184 1.582 0.00 0.00 H+0 HETATM 132 H UNK 0 14.566 -2.372 0.449 0.00 0.00 H+0 HETATM 133 H UNK 0 13.785 -3.926 1.042 0.00 0.00 H+0 HETATM 134 H UNK 0 13.746 -3.472 -0.690 0.00 0.00 H+0 HETATM 135 H UNK 0 11.651 -3.236 -1.235 0.00 0.00 H+0 HETATM 136 H UNK 0 10.417 -2.364 -0.310 0.00 0.00 H+0 HETATM 137 H UNK 0 11.716 -4.724 1.098 0.00 0.00 H+0 HETATM 138 H UNK 0 10.086 -4.036 1.199 0.00 0.00 H+0 HETATM 139 H UNK 0 10.810 -4.954 -1.581 0.00 0.00 H+0 HETATM 140 H UNK 0 9.319 -5.225 -0.567 0.00 0.00 H+0 HETATM 141 H UNK 0 10.685 -7.237 -1.286 0.00 0.00 H+0 HETATM 142 H UNK 0 12.892 -7.513 -0.629 0.00 0.00 H+0 HETATM 143 H UNK 0 12.845 -5.735 -0.508 0.00 0.00 H+0 HETATM 144 H UNK 0 12.618 -6.762 0.976 0.00 0.00 H+0 HETATM 145 H UNK 0 10.630 -8.284 1.003 0.00 0.00 H+0 HETATM 146 H UNK 0 10.335 -6.651 1.711 0.00 0.00 H+0 HETATM 147 H UNK 0 8.134 -6.713 1.134 0.00 0.00 H+0 HETATM 148 H UNK 0 8.496 -7.164 -0.587 0.00 0.00 H+0 HETATM 149 H UNK 0 7.184 -8.769 1.263 0.00 0.00 H+0 HETATM 150 H UNK 0 8.887 -9.355 1.407 0.00 0.00 H+0 HETATM 151 H UNK 0 8.586 -9.036 -1.321 0.00 0.00 H+0 HETATM 152 H UNK 0 8.768 -11.244 0.642 0.00 0.00 H+0 HETATM 153 H UNK 0 8.081 -11.668 -1.012 0.00 0.00 H+0 HETATM 154 H UNK 0 9.723 -10.940 -0.819 0.00 0.00 H+0 HETATM 155 H UNK 0 6.634 -10.215 -1.983 0.00 0.00 H+0 HETATM 156 H UNK 0 6.232 -8.695 -1.163 0.00 0.00 H+0 HETATM 157 H UNK 0 4.838 -9.828 0.223 0.00 0.00 H+0 HETATM 158 H UNK 0 6.257 -10.590 0.978 0.00 0.00 H+0 HETATM 159 H UNK 0 4.845 -12.159 1.351 0.00 0.00 H+0 HETATM 160 H UNK 0 5.474 -14.120 0.123 0.00 0.00 H+0 HETATM 161 H UNK 0 3.829 -14.306 0.774 0.00 0.00 H+0 HETATM 162 H UNK 0 4.093 -13.153 -1.778 0.00 0.00 H+0 HETATM 163 H UNK 0 2.963 -10.939 1.018 0.00 0.00 H+0 HETATM 164 H UNK 0 3.099 -10.935 -0.751 0.00 0.00 H+0 HETATM 165 H UNK 0 1.522 -11.454 1.728 0.00 0.00 H+0 HETATM 166 H UNK 0 0.811 -13.079 1.663 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.413 -10.644 0.886 0.00 0.00 H+0 HETATM 168 H UNK 0 0.034 -11.453 -0.702 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.827 -12.615 1.441 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.539 -14.512 1.128 0.00 0.00 H+0 HETATM 171 H UNK 0 -1.460 -14.588 -0.398 0.00 0.00 H+0 HETATM 172 H UNK 0 0.161 -13.877 -0.458 0.00 0.00 H+0 HETATM 173 H UNK 0 -3.092 -13.149 -0.606 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.785 -12.502 -1.609 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.071 -10.283 -0.308 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.058 -10.616 -1.741 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.762 -10.838 1.246 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.372 -9.657 0.074 0.00 0.00 H+0 HETATM 179 H UNK 0 -4.826 -12.680 0.357 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.552 -11.908 -1.760 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.133 -12.964 -1.856 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.947 -11.236 -2.197 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.502 -11.864 1.622 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.289 -11.894 0.037 0.00 0.00 H+0 HETATM 185 H UNK 0 -7.611 -9.889 1.568 0.00 0.00 H+0 HETATM 186 H UNK 0 -5.887 -9.530 1.431 0.00 0.00 H+0 HETATM 187 H UNK 0 -6.468 -8.120 -0.229 0.00 0.00 H+0 HETATM 188 H UNK 0 -6.382 -9.573 -1.232 0.00 0.00 H+0 HETATM 189 H UNK 0 -8.427 -8.920 -1.907 0.00 0.00 H+0 HETATM 190 H UNK 0 -9.268 -10.802 -0.764 0.00 0.00 H+0 HETATM 191 H UNK 0 -9.502 -9.859 0.813 0.00 0.00 H+0 HETATM 192 H UNK 0 -10.393 -9.440 -0.658 0.00 0.00 H+0 HETATM 193 H UNK 0 -7.912 -6.774 -0.778 0.00 0.00 H+0 HETATM 194 H UNK 0 -9.601 -7.148 -1.166 0.00 0.00 H+0 HETATM 195 H UNK 0 -8.659 -6.290 1.321 0.00 0.00 H+0 HETATM 196 H UNK 0 -9.113 -8.020 1.602 0.00 0.00 H+0 HETATM 197 H UNK 0 -10.939 -6.506 1.994 0.00 0.00 H+0 HETATM 198 H UNK 0 -11.346 -7.601 0.609 0.00 0.00 H+0 HETATM 199 H UNK 0 -9.942 -5.134 -0.269 0.00 0.00 H+0 HETATM 200 H UNK 0 -12.706 -5.378 -1.198 0.00 0.00 H+0 HETATM 201 H UNK 0 -11.997 -7.001 -1.162 0.00 0.00 H+0 HETATM 202 H UNK 0 -11.197 -5.616 -2.096 0.00 0.00 H+0 HETATM 203 H UNK 0 -12.173 -4.885 1.671 0.00 0.00 H+0 HETATM 204 H UNK 0 -10.802 -3.791 1.326 0.00 0.00 H+0 HETATM 205 H UNK 0 -13.505 -3.941 0.009 0.00 0.00 H+0 HETATM 206 H UNK 0 -12.056 -3.414 -1.010 0.00 0.00 H+0 HETATM 207 H UNK 0 -11.704 -1.970 1.307 0.00 0.00 H+0 HETATM 208 H UNK 0 -14.716 -1.822 0.785 0.00 0.00 H+0 HETATM 209 H UNK 0 -13.718 -1.310 2.256 0.00 0.00 H+0 HETATM 210 H UNK 0 -14.015 -3.052 1.850 0.00 0.00 H+0 HETATM 211 H UNK 0 -11.438 -0.776 -0.629 0.00 0.00 H+0 HETATM 212 H UNK 0 -12.883 -1.484 -1.401 0.00 0.00 H+0 HETATM 213 H UNK 0 -13.942 0.066 0.765 0.00 0.00 H+0 HETATM 214 H UNK 0 -13.869 0.538 -0.942 0.00 0.00 H+0 HETATM 215 H UNK 0 -12.894 2.058 0.900 0.00 0.00 H+0 HETATM 216 H UNK 0 -11.483 0.887 0.849 0.00 0.00 H+0 HETATM 217 H UNK 0 -12.719 1.891 -1.716 0.00 0.00 H+0 HETATM 218 H UNK 0 -9.991 2.387 -1.931 0.00 0.00 H+0 HETATM 219 H UNK 0 -10.774 0.826 -2.296 0.00 0.00 H+0 HETATM 220 H UNK 0 -9.933 1.133 -0.678 0.00 0.00 H+0 HETATM 221 H UNK 0 -12.790 3.990 -0.732 0.00 0.00 H+0 HETATM 222 H UNK 0 -11.238 3.967 -1.613 0.00 0.00 H+0 HETATM 223 H UNK 0 -11.200 3.130 1.328 0.00 0.00 H+0 HETATM 224 H UNK 0 -9.915 3.795 0.294 0.00 0.00 H+0 HETATM 225 H UNK 0 -12.550 5.215 0.964 0.00 0.00 H+0 HETATM 226 H UNK 0 -11.094 5.444 2.016 0.00 0.00 H+0 HETATM 227 H UNK 0 -10.666 5.825 -0.946 0.00 0.00 H+0 HETATM 228 H UNK 0 -12.699 6.955 -0.918 0.00 0.00 H+0 HETATM 229 H UNK 0 -12.474 7.628 0.746 0.00 0.00 H+0 HETATM 230 H UNK 0 -11.453 8.209 -0.681 0.00 0.00 H+0 HETATM 231 H UNK 0 -8.852 6.978 -0.245 0.00 0.00 H+0 HETATM 232 H UNK 0 -9.161 6.065 1.258 0.00 0.00 H+0 HETATM 233 H UNK 0 -9.720 7.909 2.471 0.00 0.00 H+0 HETATM 234 H UNK 0 -10.696 8.650 1.174 0.00 0.00 H+0 HETATM 235 H UNK 0 -8.765 9.943 1.738 0.00 0.00 H+0 HETATM 236 H UNK 0 -7.634 8.600 1.346 0.00 0.00 H+0 HETATM 237 H UNK 0 -9.163 8.846 -1.015 0.00 0.00 H+0 HETATM 238 H UNK 0 -9.090 11.406 0.544 0.00 0.00 H+0 HETATM 239 H UNK 0 -8.865 11.481 -1.280 0.00 0.00 H+0 HETATM 240 H UNK 0 -10.356 10.762 -0.618 0.00 0.00 H+0 HETATM 241 H UNK 0 -7.098 9.496 -1.926 0.00 0.00 H+0 HETATM 242 H UNK 0 -6.633 8.754 -0.376 0.00 0.00 H+0 HETATM 243 H UNK 0 -6.832 11.747 -0.968 0.00 0.00 H+0 HETATM 244 H UNK 0 -6.654 11.048 0.672 0.00 0.00 H+0 HETATM 245 H UNK 0 -4.900 11.345 1.311 0.00 0.00 H+0 HETATM 246 H UNK 0 -5.635 13.185 -0.063 0.00 0.00 H+0 HETATM 247 H UNK 0 -4.224 13.053 -1.160 0.00 0.00 H+0 HETATM 248 H UNK 0 -4.375 13.627 1.661 0.00 0.00 H+0 HETATM 249 H UNK 0 -2.936 9.924 0.087 0.00 0.00 H+0 HETATM 250 H UNK 0 -2.585 11.073 1.399 0.00 0.00 H+0 HETATM 251 H UNK 0 -1.287 12.814 0.944 0.00 0.00 H+0 HETATM 252 H UNK 0 -0.483 11.200 0.571 0.00 0.00 H+0 HETATM 253 H UNK 0 -0.780 13.231 -1.638 0.00 0.00 H+0 HETATM 254 H UNK 0 0.545 12.062 -1.336 0.00 0.00 H+0 HETATM 255 H UNK 0 0.954 14.624 -1.081 0.00 0.00 H+0 HETATM 256 H UNK 0 -1.210 14.832 0.283 0.00 0.00 H+0 HETATM 257 H UNK 0 0.256 15.765 0.748 0.00 0.00 H+0 HETATM 258 H UNK 0 -0.178 14.341 1.735 0.00 0.00 H+0 HETATM 259 H UNK 0 1.766 13.258 1.523 0.00 0.00 H+0 HETATM 260 H UNK 0 2.640 14.343 0.402 0.00 0.00 H+0 HETATM 261 H UNK 0 2.585 12.403 -1.303 0.00 0.00 H+0 HETATM 262 H UNK 0 1.964 11.390 0.111 0.00 0.00 H+0 HETATM 263 H UNK 0 4.410 13.140 0.513 0.00 0.00 H+0 HETATM 264 H UNK 0 3.810 11.686 1.382 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 1 3 92 96 CONECT 3 2 4 97 98 CONECT 4 3 5 99 100 CONECT 5 4 6 101 102 CONECT 6 5 7 8 103 CONECT 7 6 104 105 106 CONECT 8 6 9 107 108 CONECT 9 8 10 109 110 CONECT 10 9 11 111 112 CONECT 11 10 12 13 113 CONECT 12 11 114 115 116 CONECT 13 11 14 117 118 CONECT 14 13 15 119 120 CONECT 15 14 16 17 121 CONECT 16 15 122 123 124 CONECT 17 15 18 125 126 CONECT 18 17 19 127 128 CONECT 19 18 20 129 130 CONECT 20 19 21 22 131 CONECT 21 20 132 133 134 CONECT 22 20 23 135 136 CONECT 23 22 24 137 138 CONECT 24 23 25 139 140 CONECT 25 24 26 27 141 CONECT 26 25 142 143 144 CONECT 27 25 28 145 146 CONECT 28 27 29 147 148 CONECT 29 28 30 149 150 CONECT 30 29 31 32 151 CONECT 31 30 152 153 154 CONECT 32 30 33 155 156 CONECT 33 32 34 157 158 CONECT 34 33 35 CONECT 35 34 36 38 159 CONECT 36 35 37 160 161 CONECT 37 36 162 CONECT 38 35 39 163 164 CONECT 39 38 40 CONECT 40 39 41 165 166 CONECT 41 40 42 167 168 CONECT 42 41 43 44 169 CONECT 43 42 170 171 172 CONECT 44 42 45 173 174 CONECT 45 44 46 175 176 CONECT 46 45 47 177 178 CONECT 47 46 48 49 179 CONECT 48 47 180 181 182 CONECT 49 47 50 183 184 CONECT 50 49 51 185 186 CONECT 51 50 52 187 188 CONECT 52 51 53 54 189 CONECT 53 52 190 191 192 CONECT 54 52 55 193 194 CONECT 55 54 56 195 196 CONECT 56 55 57 197 198 CONECT 57 56 58 59 199 CONECT 58 57 200 201 202 CONECT 59 57 60 203 204 CONECT 60 59 61 205 206 CONECT 61 60 62 63 207 CONECT 62 61 208 209 210 CONECT 63 61 64 211 212 CONECT 64 63 65 213 214 CONECT 65 64 66 215 216 CONECT 66 65 67 68 217 CONECT 67 66 218 219 220 CONECT 68 66 69 221 222 CONECT 69 68 70 223 224 CONECT 70 69 71 225 226 CONECT 71 70 72 73 227 CONECT 72 71 228 229 230 CONECT 73 71 74 231 232 CONECT 74 73 75 233 234 CONECT 75 74 76 235 236 CONECT 76 75 77 78 237 CONECT 77 76 238 239 240 CONECT 78 76 79 241 242 CONECT 79 78 80 243 244 CONECT 80 79 81 CONECT 81 80 82 84 245 CONECT 82 81 83 246 247 CONECT 83 82 248 CONECT 84 81 85 249 250 CONECT 85 84 86 CONECT 86 85 87 251 252 CONECT 87 86 88 253 254 CONECT 88 87 89 90 255 CONECT 89 88 256 257 258 CONECT 90 88 91 259 260 CONECT 91 90 92 261 262 CONECT 92 91 2 263 264 CONECT 93 1 CONECT 94 1 CONECT 95 1 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 7 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 12 CONECT 115 12 CONECT 116 12 CONECT 117 13 CONECT 118 13 CONECT 119 14 CONECT 120 14 CONECT 121 15 CONECT 122 16 CONECT 123 16 CONECT 124 16 CONECT 125 17 CONECT 126 17 CONECT 127 18 CONECT 128 18 CONECT 129 19 CONECT 130 19 CONECT 131 20 CONECT 132 21 CONECT 133 21 CONECT 134 21 CONECT 135 22 CONECT 136 22 CONECT 137 23 CONECT 138 23 CONECT 139 24 CONECT 140 24 CONECT 141 25 CONECT 142 26 CONECT 143 26 CONECT 144 26 CONECT 145 27 CONECT 146 27 CONECT 147 28 CONECT 148 28 CONECT 149 29 CONECT 150 29 CONECT 151 30 CONECT 152 31 CONECT 153 31 CONECT 154 31 CONECT 155 32 CONECT 156 32 CONECT 157 33 CONECT 158 33 CONECT 159 35 CONECT 160 36 CONECT 161 36 CONECT 162 37 CONECT 163 38 CONECT 164 38 CONECT 165 40 CONECT 166 40 CONECT 167 41 CONECT 168 41 CONECT 169 42 CONECT 170 43 CONECT 171 43 CONECT 172 43 CONECT 173 44 CONECT 174 44 CONECT 175 45 CONECT 176 45 CONECT 177 46 CONECT 178 46 CONECT 179 47 CONECT 180 48 CONECT 181 48 CONECT 182 48 CONECT 183 49 CONECT 184 49 CONECT 185 50 CONECT 186 50 CONECT 187 51 CONECT 188 51 CONECT 189 52 CONECT 190 53 CONECT 191 53 CONECT 192 53 CONECT 193 54 CONECT 194 54 CONECT 195 55 CONECT 196 55 CONECT 197 56 CONECT 198 56 CONECT 199 57 CONECT 200 58 CONECT 201 58 CONECT 202 58 CONECT 203 59 CONECT 204 59 CONECT 205 60 CONECT 206 60 CONECT 207 61 CONECT 208 62 CONECT 209 62 CONECT 210 62 CONECT 211 63 CONECT 212 63 CONECT 213 64 CONECT 214 64 CONECT 215 65 CONECT 216 65 CONECT 217 66 CONECT 218 67 CONECT 219 67 CONECT 220 67 CONECT 221 68 CONECT 222 68 CONECT 223 69 CONECT 224 69 CONECT 225 70 CONECT 226 70 CONECT 227 71 CONECT 228 72 CONECT 229 72 CONECT 230 72 CONECT 231 73 CONECT 232 73 CONECT 233 74 CONECT 234 74 CONECT 235 75 CONECT 236 75 CONECT 237 76 CONECT 238 77 CONECT 239 77 CONECT 240 77 CONECT 241 78 CONECT 242 78 CONECT 243 79 CONECT 244 79 CONECT 245 81 CONECT 246 82 CONECT 247 82 CONECT 248 83 CONECT 249 84 CONECT 250 84 CONECT 251 86 CONECT 252 86 CONECT 253 87 CONECT 254 87 CONECT 255 88 CONECT 256 89 CONECT 257 89 CONECT 258 89 CONECT 259 90 CONECT 260 90 CONECT 261 91 CONECT 262 91 CONECT 263 92 CONECT 264 92 MASTER 0 0 0 0 0 0 0 0 264 0 528 0 END SMILES for NP0004193 (GDGT0)[H]OC([H])([H])[C@@]1([H])OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])OC([H])([H])[C@]([H])(OC([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])OC1([H])[H])C([H])([H])O[H] INCHI for NP0004193 (GDGT0)InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70+,71-,72-,73-,74+,75-,76-,77-,78-,79-,80+,81-,82+,83-,84-,85-,86-/m1/s1 3D Structure for NP0004193 (GDGT0) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C86H172O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1302.3160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1301.31539 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R,7R,11R,15R,19R,22R,26R,30R,34R,38R,43S,47S,51S,55R,58S,62R,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacontan-2-yl]methanol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,7R,11R,15R,19R,22R,26R,30R,34R,38R,43S,47S,51S,55R,58S,62R,66R,70R)-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacontan-2-yl]methanol | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCCC(C)CCCC(C)CCCC(C)CCC(C)CCCC(C)CCCC(C)CCCC(C)CCOC(CO)COCCC(C)CCC1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VMHUDYKDOMRJOK-UHFFFAOYSA-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 | NPA003574 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 13454318 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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