Showing metabocard for trehalose-cis-keto-mono-mycolate (HMDB0304512)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 10:21:12 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 10:21:12 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0304512 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trehalose-cis-keto-mono-mycolate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Trehalose-cis-keto-mono-mycolate is a member of the class of compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. Trehalose-cis-keto-mono-mycolate is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Trehalose-cis-keto-mono-mycolate can be found in a number of food items such as white lupine, poppy, nectarine, and cardoon, which makes trehalose-cis-keto-mono-mycolate a potential biomarker for the consumption of these food products. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0304512 (trehalose-cis-keto-mono-mycolate)
Mrv1533005141521472D
112114 0 0 0 0 999 V2000
-14.3887 -6.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0304512 (trehalose-cis-keto-mono-mycolate)HMDB0304512
RDKit 3D
trehalose-cis-keto-mono-mycolate
300302 0 0 0 0 0 0 0 0999 V2000
6.5124 -0.5150 -12.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2769 -1.2472 -11.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9121 -1.8984 -10.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9832 -1.4066 -8.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 -0.1966 -8.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 0.3816 -7.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 0.8842 -6.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 1.3471 -5.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 1.9252 -4.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0256 -0.5423 -8.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2809 0.5889 -9.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6280 -0.2876 -6.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 1.2749 -7.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1756 0.0972 -6.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7949 1.7034 -7.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 0.5579 -4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3989 2.1680 -5.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0894 2.1566 -3.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6000 2.9060 -4.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9258 0.7874 -5.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3728 0.0753 -3.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3759 1.9345 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7872 2.7617 -4.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5070 1.0720 -4.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6671 1.6989 -3.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.5422 -1.1077 -3.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1990 0.3566 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5253 -0.1701 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3694 -2.5252 -1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2341 -1.6979 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1656 -3.9284 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0706 -3.5381 2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1703 -1.4559 3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7184 -2.3880 3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5425 -4.0622 4.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.1296 -2.8731 6.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7941 -0.8735 5.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1459 2.3448 3.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6391 1.1199 2.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5064 2.1155 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0490 4.8202 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4403 5.6620 2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3862 5.2063 6.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1910 6.8834 5.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8348 7.3196 5.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2954 6.0612 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6419 6.8162 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6165 8.6373 3.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5414 8.9459 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4348 7.7312 4.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0206 9.1451 2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4072 5.3212 4.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8623 6.8837 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0313 5.2703 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1914 4.6876 3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2450 3.8710 0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9685 2.9323 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4001 -0.0043 7.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1663 1.7316 7.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1573 -1.9813 8.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3992 -2.0111 8.3753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6955 -1.6355 10.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2163 0.9350 9.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6420 0.2213 11.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3576 -1.7754 10.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8623 -1.2363 9.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 0.8070 10.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1761 0.0480 12.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6472 -1.4973 9.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1372 -2.0143 11.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 -1.4636 11.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 -0.5788 12.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 1.5445 11.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0974 0.6871 11.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0284 -0.4872 9.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4966 0.2974 9.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1515 1.6238 9.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8958 1.6559 5.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 2.7969 6.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 1.0240 7.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2980 1.1880 5.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0489 -1.0327 7.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5619 -1.1028 6.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 -0.1216 4.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5649 -2.6064 4.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
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110295 1 0
111296 1 0
111297 1 0
112298 1 0
112299 1 0
112300 1 0
M END
3D SDF for HMDB0304512 (trehalose-cis-keto-mono-mycolate)
Mrv1533005141521472D
112114 0 0 0 0 999 V2000
-14.3887 -6.5371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.3209 -5.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5749 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.5071 -4.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7612 -4.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6934 -3.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9474 -3.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8796 -2.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1336 -1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0658 -1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3198 -0.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2520 0.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5061 0.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4383 1.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6923 1.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6245 2.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8785 2.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8107 3.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0647 4.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9969 4.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2510 5.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1832 6.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4372 6.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3694 7.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6234 7.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5556 8.3801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2338 8.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.6579 8.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4038 8.6150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0820 9.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0142 9.9071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2682 10.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5900 9.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8441 10.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2004 11.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6923 10.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8279 8.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5061 9.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2520 8.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9302 9.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8624 10.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1164 10.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4383 10.0245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0486 11.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3026 11.6690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5405 10.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8096 8.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 7.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 7.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0131 6.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 5.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4028 4.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7246 4.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 3.6818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1143 3.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1821 2.3897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5040 1.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5718 1.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8936 0.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9614 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2833 -0.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3511 -1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3270 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2592 -2.7784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 -3.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8696 -4.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 -4.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4799 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1580 -5.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9802 -5.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5104 -6.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4426 -7.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1207 -7.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0529 -8.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7311 -9.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6633 -9.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3414 -10.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 -11.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9517 -11.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8839 -12.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5621 -13.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4943 -13.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1724 -14.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1046 -15.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7827 -15.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7149 -16.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3931 -16.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3252 -17.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5793 -18.0892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0034 -18.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9356 -19.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6137 -19.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5459 -20.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2241 -20.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1562 -21.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8344 -22.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7666 -22.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4447 -23.3748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3769 -24.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0550 -24.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9872 -25.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6654 -25.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5976 -26.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2757 -27.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2079 -28.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8860 -28.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8182 -29.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4964 -29.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7494 -17.8543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
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M END
> <DATABASE_ID>
HMDB0304512
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C98H188O14/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(108)109-81-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(80-99)110-97)87(101)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(100)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-99,101-107H,4-81H2,1-3H3
> <INCHI_KEY>
WPVQFTORCFMMCP-UHFFFAOYSA-N
> <FORMULA>
C98H188O14
> <MOLECULAR_WEIGHT>
1590.568
> <EXACT_MASS>
1589.399910734
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
300
> <JCHEM_AVERAGE_POLARIZABILITY>
212.27969511889663
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-20-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]icosyl}hexacosanoate
> <ALOGPS_LOGP>
9.08
> <JCHEM_LOGP>
30.34546698300001
> <ALOGPS_LOGS>
-7.32
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.42774519438257
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905986631106929
> <JCHEM_PKA_STRONGEST_BASIC>
-2.931822510986575
> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999998
> <JCHEM_REFRACTIVITY>
464.19499999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
86
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.55e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-20-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]icosyl}hexacosanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0304512 (trehalose-cis-keto-mono-mycolate)HMDB0304512
RDKit 3D
trehalose-cis-keto-mono-mycolate
300302 0 0 0 0 0 0 0 0999 V2000
6.5124 -0.5150 -12.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2769 -1.2472 -11.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9121 -1.8984 -10.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8772 -0.8057 -11.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4790 -1.3076 -11.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0048 -2.0677 -9.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9832 -1.4066 -8.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 -0.1966 -8.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 0.3816 -7.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3989 0.8842 -6.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1569 1.3471 -5.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 1.9252 -4.5284 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5682 1.0245 -4.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6861 1.7224 -3.7305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9760 1.0199 -3.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0761 -0.3166 -3.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6088 -0.3613 -1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8363 -1.7412 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3275 -1.8130 0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6636 -3.1832 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1908 -3.4276 2.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6473 -2.4469 3.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1477 -2.9902 4.6282 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4666 -2.2094 5.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9041 -0.8468 5.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3945 0.0985 4.9308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6535 0.0284 4.6844 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6239 0.9910 4.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2935 1.8093 3.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2922 2.7546 2.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7162 3.5892 3.5806 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5661 4.9074 3.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8568 5.5937 4.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5935 5.9743 3.5745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6884 5.3528 4.4406 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3835 5.6273 4.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3341 6.0599 5.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6668 6.3546 5.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 6.5939 3.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1561 7.0221 3.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 7.8171 3.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2294 8.2667 1.7718 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3982 7.4576 3.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3515 8.2079 3.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9612 5.4568 2.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0455 6.7762 2.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8014 4.6649 1.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0126 4.2744 2.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9668 3.4957 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8167 2.6296 0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2329 -0.2700 7.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6498 0.9279 7.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2738 -1.3062 8.4014 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5291 -0.8373 9.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3636 -0.0051 10.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1475 -0.8694 10.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9596 -0.1474 11.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 -1.1233 11.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5647 -0.6213 11.6299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0779 0.6117 11.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4008 0.4574 9.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1680 1.6414 9.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4350 1.5823 7.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 1.7046 6.7132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 0.8397 6.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5547 -0.6241 6.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2454 -0.7983 5.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3662 -2.1896 4.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9724 -3.1152 5.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 -4.5463 5.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8682 -4.5390 3.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2979 -4.3016 4.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1143 -4.1981 2.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1584 -3.1597 3.8912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5552 -3.2172 4.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2635 -1.9201 4.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6109 -0.7661 5.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3492 0.5021 4.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3377 1.0308 3.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8812 1.3664 3.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6782 1.9506 1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 2.2825 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8600 2.8904 0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3846 3.2460 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 3.8606 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 3.0055 -2.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4973 1.8002 -2.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 0.7730 -1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4469 -0.4426 -1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 -1.1689 -3.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6143 -1.7052 -2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3944 -2.6706 -1.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9781 -1.2810 -2.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9000 -2.0333 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5732 -1.3978 -3.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9994 -0.9522 -3.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7328 -1.0562 -5.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1247 -0.6724 -4.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1890 -0.6632 -5.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0513 0.1257 -7.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2265 -0.2698 -8.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7296 -1.3546 -9.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8946 -2.7645 -8.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5455 -3.5031 -8.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7497 -4.9587 -8.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3585 -5.6680 -7.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6109 -5.9165 -6.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0847 -4.7419 -5.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3151 -5.1512 -4.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1141 -6.0130 -4.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1164 -5.3328 -5.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 -6.2628 -5.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4392 0.5749 -12.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5848 -0.7533 -12.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9180 -0.9208 -13.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2513 -0.4411 -10.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0925 -1.9187 -10.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8261 -2.6574 -11.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8386 -2.4246 -9.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0478 -0.3318 -12.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0751 -0.0126 -10.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3223 -1.9657 -12.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8117 -0.4325 -11.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4902 -3.0720 -9.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9246 -2.3471 -10.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9721 -1.1278 -8.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 -2.1734 -7.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0304512 (trehalose-cis-keto-mono-mycolate)HEADER PROTEIN 14-MAY-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 14-MAY-15 0 HETATM 1 C UNK 0 -26.859 -12.203 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -26.732 -10.668 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -25.340 -10.010 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -25.213 -8.475 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -23.821 -7.817 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -23.694 -6.283 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -22.302 -5.625 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -22.175 -4.090 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -20.783 -3.432 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -20.656 -1.898 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -19.264 -1.240 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -19.137 0.295 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -17.745 0.953 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -17.618 2.488 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -16.226 3.145 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -16.099 4.680 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -14.707 5.338 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -14.580 6.873 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -13.188 7.530 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -13.061 9.065 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -11.668 9.723 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -11.542 11.258 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -10.149 11.916 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.023 13.450 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.630 14.108 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -8.504 15.643 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -9.770 16.520 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -11.162 15.862 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -12.428 16.739 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -13.820 16.081 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -15.086 16.958 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -14.960 18.493 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -13.567 19.151 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -12.301 18.274 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -10.909 18.932 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -13.441 20.686 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -16.226 19.370 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -16.479 16.301 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -17.745 17.178 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -19.137 16.520 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -20.403 17.397 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -20.276 18.932 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -18.884 19.589 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -17.618 18.712 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -18.757 21.124 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -17.365 21.782 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -21.542 19.809 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 -21.795 16.739 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -19.264 14.985 0.000 0.00 0.00 O+0 HETATM 50 O UNK 0 -7.111 16.301 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -7.365 13.231 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -5.972 13.889 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -7.491 11.696 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -6.225 10.819 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -6.352 9.284 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.086 8.407 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.213 6.873 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.947 5.996 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.073 4.461 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.807 3.584 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.934 2.049 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.668 1.172 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.795 -0.363 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.529 -1.240 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.655 -2.775 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 0.610 -3.652 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 0.484 -5.186 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 1.750 -6.063 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 1.623 -7.598 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 2.889 -8.475 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 2.762 -10.010 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 4.028 -10.887 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 5.563 -11.014 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 4.686 -12.279 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 4.560 -13.814 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 5.825 -14.691 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 5.699 -16.226 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 6.965 -17.103 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 6.838 -18.638 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 8.104 -19.515 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 7.977 -21.050 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 9.243 -21.927 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 9.117 -23.462 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 10.383 -24.339 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 10.256 -25.873 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 11.522 -26.750 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 11.395 -28.285 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 12.661 -29.162 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 12.535 -30.697 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 13.800 -31.574 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 13.674 -33.109 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 12.281 -33.767 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 14.940 -33.986 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 14.813 -35.521 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 16.079 -36.398 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 15.952 -37.932 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 17.218 -38.809 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 17.092 -40.344 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 18.358 -41.221 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 18.231 -42.756 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 19.497 -43.633 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 19.370 -45.168 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 20.636 -46.045 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 20.510 -47.580 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 21.775 -48.457 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 21.649 -49.991 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 22.915 -50.868 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 22.788 -52.403 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 24.054 -53.280 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 23.927 -54.815 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 25.193 -55.692 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 16.332 -33.328 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 51 CONECT 26 25 27 50 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 34 CONECT 30 29 31 CONECT 31 30 32 38 CONECT 32 31 33 37 CONECT 33 32 34 36 CONECT 34 33 29 35 CONECT 35 34 CONECT 36 33 CONECT 37 32 CONECT 38 31 39 CONECT 39 38 40 44 CONECT 40 39 41 49 CONECT 41 40 42 48 CONECT 42 41 43 47 CONECT 43 42 44 45 CONECT 44 43 39 CONECT 45 43 46 CONECT 46 45 CONECT 47 42 CONECT 48 41 CONECT 49 40 CONECT 50 26 CONECT 51 25 52 53 CONECT 52 51 CONECT 53 51 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 74 CONECT 73 72 74 CONECT 74 73 75 72 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 93 CONECT 92 91 CONECT 93 91 94 112 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 CONECT 111 110 CONECT 112 93 MASTER 0 0 0 0 0 0 0 0 112 0 228 0 END 3D PDB for HMDB0304512 (trehalose-cis-keto-mono-mycolate)COMPND HMDB0304512 HETATM 1 C1 UNL 1 6.512 -0.515 -12.308 1.00 0.00 C HETATM 2 C2 UNL 1 6.277 -1.247 -11.003 1.00 0.00 C HETATM 3 C3 UNL 1 4.912 -1.898 -10.961 1.00 0.00 C HETATM 4 C4 UNL 1 3.877 -0.806 -11.093 1.00 0.00 C HETATM 5 C5 UNL 1 2.479 -1.308 -11.105 1.00 0.00 C HETATM 6 C6 UNL 1 2.005 -2.068 -9.939 1.00 0.00 C HETATM 7 C7 UNL 1 1.983 -1.407 -8.614 1.00 0.00 C HETATM 8 C8 UNL 1 1.085 -0.197 -8.508 1.00 0.00 C HETATM 9 C9 UNL 1 1.088 0.382 -7.129 1.00 0.00 C HETATM 10 C10 UNL 1 2.399 0.884 -6.629 1.00 0.00 C HETATM 11 C11 UNL 1 2.157 1.347 -5.191 1.00 0.00 C HETATM 12 C12 UNL 1 3.349 1.925 -4.528 1.00 0.00 C HETATM 13 C13 UNL 1 4.568 1.024 -4.476 1.00 0.00 C HETATM 14 C14 UNL 1 5.686 1.722 -3.731 1.00 0.00 C HETATM 15 C15 UNL 1 6.976 1.020 -3.674 1.00 0.00 C HETATM 16 C16 UNL 1 7.076 -0.317 -3.091 1.00 0.00 C HETATM 17 C17 UNL 1 6.609 -0.361 -1.642 1.00 0.00 C HETATM 18 C18 UNL 1 6.836 -1.741 -1.085 1.00 0.00 C HETATM 19 C19 UNL 1 6.327 -1.813 0.353 1.00 0.00 C HETATM 20 C20 UNL 1 6.664 -3.183 0.900 1.00 0.00 C HETATM 21 C21 UNL 1 6.191 -3.428 2.256 1.00 0.00 C HETATM 22 C22 UNL 1 6.647 -2.447 3.340 1.00 0.00 C HETATM 23 C23 UNL 1 6.148 -2.990 4.628 1.00 0.00 C HETATM 24 C24 UNL 1 6.467 -2.209 5.841 1.00 0.00 C HETATM 25 C25 UNL 1 5.904 -0.847 5.988 1.00 0.00 C HETATM 26 C26 UNL 1 6.395 0.098 4.931 1.00 0.00 C HETATM 27 O1 UNL 1 7.654 0.028 4.684 1.00 0.00 O HETATM 28 O2 UNL 1 5.624 0.991 4.248 1.00 0.00 O HETATM 29 C27 UNL 1 6.294 1.809 3.274 1.00 0.00 C HETATM 30 C28 UNL 1 5.292 2.755 2.626 1.00 0.00 C HETATM 31 O3 UNL 1 4.716 3.589 3.581 1.00 0.00 O HETATM 32 C29 UNL 1 4.566 4.907 3.058 1.00 0.00 C HETATM 33 O4 UNL 1 3.857 5.594 4.043 1.00 0.00 O HETATM 34 C30 UNL 1 2.594 5.974 3.575 1.00 0.00 C HETATM 35 O5 UNL 1 1.688 5.353 4.441 1.00 0.00 O HETATM 36 C31 UNL 1 0.384 5.627 4.133 1.00 0.00 C HETATM 37 C32 UNL 1 -0.334 6.060 5.403 1.00 0.00 C HETATM 38 O6 UNL 1 -1.667 6.355 5.110 1.00 0.00 O HETATM 39 C33 UNL 1 0.188 6.594 3.021 1.00 0.00 C HETATM 40 O7 UNL 1 -1.156 7.022 3.092 1.00 0.00 O HETATM 41 C34 UNL 1 1.050 7.817 3.095 1.00 0.00 C HETATM 42 O8 UNL 1 1.229 8.267 1.772 1.00 0.00 O HETATM 43 C35 UNL 1 2.398 7.458 3.706 1.00 0.00 C HETATM 44 O9 UNL 1 3.351 8.208 3.062 1.00 0.00 O HETATM 45 C36 UNL 1 5.961 5.457 2.981 1.00 0.00 C HETATM 46 O10 UNL 1 6.046 6.776 2.624 1.00 0.00 O HETATM 47 C37 UNL 1 6.801 4.665 1.997 1.00 0.00 C HETATM 48 O11 UNL 1 8.013 4.274 2.536 1.00 0.00 O HETATM 49 C38 UNL 1 5.967 3.496 1.523 1.00 0.00 C HETATM 50 O12 UNL 1 6.817 2.630 0.841 1.00 0.00 O HETATM 51 C39 UNL 1 6.233 -0.270 7.357 1.00 0.00 C HETATM 52 O13 UNL 1 5.650 0.928 7.561 1.00 0.00 O HETATM 53 C40 UNL 1 6.274 -1.306 8.401 1.00 0.00 C HETATM 54 C41 UNL 1 6.529 -0.837 9.800 1.00 0.00 C HETATM 55 C42 UNL 1 5.364 -0.005 10.369 1.00 0.00 C HETATM 56 C43 UNL 1 4.147 -0.869 10.389 1.00 0.00 C HETATM 57 C44 UNL 1 2.960 -0.147 11.028 1.00 0.00 C HETATM 58 C45 UNL 1 1.781 -1.123 11.001 1.00 0.00 C HETATM 59 C46 UNL 1 0.565 -0.621 11.630 1.00 0.00 C HETATM 60 C47 UNL 1 -0.078 0.612 11.126 1.00 0.00 C HETATM 61 C48 UNL 1 -0.401 0.457 9.636 1.00 0.00 C HETATM 62 C49 UNL 1 -1.168 1.641 9.137 1.00 0.00 C HETATM 63 C50 UNL 1 -1.435 1.582 7.694 1.00 0.00 C HETATM 64 C51 UNL 1 -0.368 1.705 6.713 1.00 0.00 C HETATM 65 C52 UNL 1 0.790 0.840 6.590 1.00 0.00 C HETATM 66 C53 UNL 1 0.555 -0.624 6.318 1.00 0.00 C HETATM 67 C54 UNL 1 -0.245 -0.798 5.052 1.00 0.00 C HETATM 68 C55 UNL 1 -0.366 -2.190 4.610 1.00 0.00 C HETATM 69 C56 UNL 1 -0.972 -3.115 5.610 1.00 0.00 C HETATM 70 C57 UNL 1 -0.994 -4.546 5.008 1.00 0.00 C HETATM 71 C58 UNL 1 -1.868 -4.539 3.778 1.00 0.00 C HETATM 72 C59 UNL 1 -3.298 -4.302 4.062 1.00 0.00 C HETATM 73 C60 UNL 1 -4.114 -4.198 2.764 1.00 0.00 C HETATM 74 C61 UNL 1 -4.158 -3.160 3.891 1.00 0.00 C HETATM 75 C62 UNL 1 -5.555 -3.217 4.539 1.00 0.00 C HETATM 76 C63 UNL 1 -6.264 -1.920 4.306 1.00 0.00 C HETATM 77 C64 UNL 1 -5.611 -0.766 5.055 1.00 0.00 C HETATM 78 C65 UNL 1 -6.349 0.502 4.827 1.00 0.00 C HETATM 79 C66 UNL 1 -6.338 1.031 3.426 1.00 0.00 C HETATM 80 C67 UNL 1 -4.881 1.366 3.128 1.00 0.00 C HETATM 81 C68 UNL 1 -4.678 1.951 1.756 1.00 0.00 C HETATM 82 C69 UNL 1 -3.170 2.282 1.677 1.00 0.00 C HETATM 83 C70 UNL 1 -2.860 2.890 0.339 1.00 0.00 C HETATM 84 C71 UNL 1 -1.385 3.246 0.294 1.00 0.00 C HETATM 85 C72 UNL 1 -1.042 3.861 -1.041 1.00 0.00 C HETATM 86 C73 UNL 1 -1.303 3.006 -2.206 1.00 0.00 C HETATM 87 C74 UNL 1 -0.497 1.800 -2.459 1.00 0.00 C HETATM 88 C75 UNL 1 -0.318 0.773 -1.420 1.00 0.00 C HETATM 89 C76 UNL 1 0.447 -0.443 -1.962 1.00 0.00 C HETATM 90 C77 UNL 1 -0.395 -1.169 -3.012 1.00 0.00 C HETATM 91 C78 UNL 1 -1.614 -1.705 -2.372 1.00 0.00 C HETATM 92 O14 UNL 1 -1.394 -2.671 -1.584 1.00 0.00 O HETATM 93 C79 UNL 1 -2.978 -1.281 -2.530 1.00 0.00 C HETATM 94 C80 UNL 1 -3.900 -2.033 -1.580 1.00 0.00 C HETATM 95 C81 UNL 1 -3.573 -1.398 -3.923 1.00 0.00 C HETATM 96 C82 UNL 1 -4.999 -0.952 -3.828 1.00 0.00 C HETATM 97 C83 UNL 1 -5.733 -1.056 -5.200 1.00 0.00 C HETATM 98 C84 UNL 1 -7.125 -0.672 -4.929 1.00 0.00 C HETATM 99 C85 UNL 1 -8.189 -0.663 -5.934 1.00 0.00 C HETATM 100 C86 UNL 1 -8.051 0.126 -7.153 1.00 0.00 C HETATM 101 C87 UNL 1 -7.227 -0.270 -8.314 1.00 0.00 C HETATM 102 C88 UNL 1 -7.730 -1.355 -9.161 1.00 0.00 C HETATM 103 C89 UNL 1 -7.895 -2.764 -8.905 1.00 0.00 C HETATM 104 C90 UNL 1 -6.546 -3.503 -8.816 1.00 0.00 C HETATM 105 C91 UNL 1 -6.750 -4.959 -8.771 1.00 0.00 C HETATM 106 C92 UNL 1 -7.358 -5.668 -7.656 1.00 0.00 C HETATM 107 C93 UNL 1 -6.611 -5.916 -6.416 1.00 0.00 C HETATM 108 C94 UNL 1 -6.085 -4.742 -5.695 1.00 0.00 C HETATM 109 C95 UNL 1 -5.315 -5.151 -4.430 1.00 0.00 C HETATM 110 C96 UNL 1 -4.114 -6.013 -4.762 1.00 0.00 C HETATM 111 C97 UNL 1 -3.116 -5.333 -5.639 1.00 0.00 C HETATM 112 C98 UNL 1 -1.946 -6.263 -5.905 1.00 0.00 C HETATM 113 H1 UNL 1 6.439 0.575 -12.228 1.00 0.00 H HETATM 114 H2 UNL 1 7.585 -0.753 -12.582 1.00 0.00 H HETATM 115 H3 UNL 1 5.918 -0.921 -13.141 1.00 0.00 H HETATM 116 H4 UNL 1 6.251 -0.441 -10.207 1.00 0.00 H HETATM 117 H5 UNL 1 7.093 -1.919 -10.730 1.00 0.00 H HETATM 118 H6 UNL 1 4.826 -2.657 -11.746 1.00 0.00 H HETATM 119 H7 UNL 1 4.839 -2.425 -9.988 1.00 0.00 H HETATM 120 H8 UNL 1 4.048 -0.332 -12.098 1.00 0.00 H HETATM 121 H9 UNL 1 4.075 -0.013 -10.349 1.00 0.00 H HETATM 122 H10 UNL 1 2.322 -1.966 -12.013 1.00 0.00 H HETATM 123 H11 UNL 1 1.812 -0.433 -11.266 1.00 0.00 H HETATM 124 H12 UNL 1 2.490 -3.072 -9.826 1.00 0.00 H HETATM 125 H13 UNL 1 0.925 -2.347 -10.160 1.00 0.00 H HETATM 126 H14 UNL 1 2.972 -1.128 -8.202 1.00 0.00 H HETATM 127 H15 UNL 1 1.580 -2.173 -7.883 1.00 0.00 H HETATM 128 H16 UNL 1 0.026 -0.542 -8.698 1.00 0.00 H HETATM 129 H17 UNL 1 1.281 0.589 -9.231 1.00 0.00 H HETATM 130 H18 UNL 1 0.628 -0.288 -6.366 1.00 0.00 H HETATM 131 H19 UNL 1 0.398 1.275 -7.167 1.00 0.00 H HETATM 132 H20 UNL 1 3.176 0.097 -6.551 1.00 0.00 H HETATM 133 H21 UNL 1 2.795 1.703 -7.226 1.00 0.00 H HETATM 134 H22 UNL 1 1.635 0.558 -4.620 1.00 0.00 H HETATM 135 H23 UNL 1 1.399 2.168 -5.293 1.00 0.00 H HETATM 136 H24 UNL 1 3.089 2.157 -3.474 1.00 0.00 H HETATM 137 H25 UNL 1 3.600 2.906 -5.000 1.00 0.00 H HETATM 138 H26 UNL 1 4.926 0.787 -5.498 1.00 0.00 H HETATM 139 H27 UNL 1 4.373 0.075 -3.982 1.00 0.00 H HETATM 140 H28 UNL 1 5.376 1.935 -2.658 1.00 0.00 H HETATM 141 H29 UNL 1 5.787 2.762 -4.164 1.00 0.00 H HETATM 142 H30 UNL 1 7.507 1.072 -4.693 1.00 0.00 H HETATM 143 H31 UNL 1 7.667 1.699 -3.062 1.00 0.00 H HETATM 144 H32 UNL 1 8.156 -0.652 -3.111 1.00 0.00 H HETATM 145 H33 UNL 1 6.542 -1.108 -3.660 1.00 0.00 H HETATM 146 H34 UNL 1 7.199 0.357 -1.044 1.00 0.00 H HETATM 147 H35 UNL 1 5.525 -0.170 -1.643 1.00 0.00 H HETATM 148 H36 UNL 1 6.369 -2.525 -1.723 1.00 0.00 H HETATM 149 H37 UNL 1 7.935 -1.936 -1.001 1.00 0.00 H HETATM 150 H38 UNL 1 6.839 -1.041 0.929 1.00 0.00 H HETATM 151 H39 UNL 1 5.234 -1.698 0.306 1.00 0.00 H HETATM 152 H40 UNL 1 7.754 -3.375 0.749 1.00 0.00 H HETATM 153 H41 UNL 1 6.166 -3.928 0.219 1.00 0.00 H HETATM 154 H42 UNL 1 6.568 -4.424 2.613 1.00 0.00 H HETATM 155 H43 UNL 1 5.071 -3.538 2.338 1.00 0.00 H HETATM 156 H44 UNL 1 6.170 -1.456 3.138 1.00 0.00 H HETATM 157 H45 UNL 1 7.718 -2.388 3.322 1.00 0.00 H HETATM 158 H46 UNL 1 6.542 -4.062 4.722 1.00 0.00 H HETATM 159 H47 UNL 1 5.025 -3.197 4.558 1.00 0.00 H HETATM 160 H48 UNL 1 6.130 -2.873 6.711 1.00 0.00 H HETATM 161 H49 UNL 1 7.590 -2.194 5.981 1.00 0.00 H HETATM 162 H50 UNL 1 4.794 -0.874 5.861 1.00 0.00 H HETATM 163 H51 UNL 1 7.146 2.345 3.688 1.00 0.00 H HETATM 164 H52 UNL 1 6.639 1.120 2.483 1.00 0.00 H HETATM 165 H53 UNL 1 4.506 2.115 2.188 1.00 0.00 H HETATM 166 H54 UNL 1 4.049 4.820 2.101 1.00 0.00 H HETATM 167 H55 UNL 1 2.440 5.662 2.529 1.00 0.00 H HETATM 168 H56 UNL 1 -0.129 4.672 3.822 1.00 0.00 H HETATM 169 H57 UNL 1 -0.386 5.206 6.139 1.00 0.00 H HETATM 170 H58 UNL 1 0.191 6.883 5.932 1.00 0.00 H HETATM 171 H59 UNL 1 -1.835 7.320 5.340 1.00 0.00 H HETATM 172 H60 UNL 1 0.295 6.061 2.050 1.00 0.00 H HETATM 173 H61 UNL 1 -1.642 6.816 2.239 1.00 0.00 H HETATM 174 H62 UNL 1 0.616 8.637 3.669 1.00 0.00 H HETATM 175 H63 UNL 1 0.541 8.946 1.610 1.00 0.00 H HETATM 176 H64 UNL 1 2.435 7.731 4.792 1.00 0.00 H HETATM 177 H65 UNL 1 3.021 9.145 2.937 1.00 0.00 H HETATM 178 H66 UNL 1 6.407 5.321 4.004 1.00 0.00 H HETATM 179 H67 UNL 1 5.862 6.884 1.649 1.00 0.00 H HETATM 180 H68 UNL 1 7.031 5.270 1.074 1.00 0.00 H HETATM 181 H69 UNL 1 8.191 4.688 3.439 1.00 0.00 H HETATM 182 H70 UNL 1 5.245 3.871 0.751 1.00 0.00 H HETATM 183 H71 UNL 1 6.969 2.932 -0.096 1.00 0.00 H HETATM 184 H72 UNL 1 7.400 -0.004 7.222 1.00 0.00 H HETATM 185 H73 UNL 1 6.166 1.732 7.250 1.00 0.00 H HETATM 186 H74 UNL 1 7.157 -1.981 8.159 1.00 0.00 H HETATM 187 H75 UNL 1 5.399 -2.011 8.375 1.00 0.00 H HETATM 188 H76 UNL 1 6.695 -1.635 10.524 1.00 0.00 H HETATM 189 H77 UNL 1 7.397 -0.164 9.782 1.00 0.00 H HETATM 190 H78 UNL 1 5.216 0.935 9.846 1.00 0.00 H HETATM 191 H79 UNL 1 5.642 0.221 11.425 1.00 0.00 H HETATM 192 H80 UNL 1 4.358 -1.775 10.995 1.00 0.00 H HETATM 193 H81 UNL 1 3.862 -1.236 9.373 1.00 0.00 H HETATM 194 H82 UNL 1 2.730 0.807 10.544 1.00 0.00 H HETATM 195 H83 UNL 1 3.176 0.048 12.095 1.00 0.00 H HETATM 196 H84 UNL 1 1.647 -1.497 9.951 1.00 0.00 H HETATM 197 H85 UNL 1 2.137 -2.014 11.566 1.00 0.00 H HETATM 198 H86 UNL 1 -0.215 -1.464 11.565 1.00 0.00 H HETATM 199 H87 UNL 1 0.744 -0.579 12.745 1.00 0.00 H HETATM 200 H88 UNL 1 0.431 1.544 11.348 1.00 0.00 H HETATM 201 H89 UNL 1 -1.097 0.687 11.613 1.00 0.00 H HETATM 202 H90 UNL 1 -1.028 -0.487 9.592 1.00 0.00 H HETATM 203 H91 UNL 1 0.497 0.297 9.070 1.00 0.00 H HETATM 204 H92 UNL 1 -0.720 2.605 9.481 1.00 0.00 H HETATM 205 H93 UNL 1 -2.152 1.624 9.715 1.00 0.00 H HETATM 206 H94 UNL 1 -2.072 0.665 7.442 1.00 0.00 H HETATM 207 H95 UNL 1 -2.186 2.419 7.469 1.00 0.00 H HETATM 208 H96 UNL 1 -0.896 1.656 5.679 1.00 0.00 H HETATM 209 H97 UNL 1 0.015 2.797 6.642 1.00 0.00 H HETATM 210 H98 UNL 1 1.651 1.024 7.281 1.00 0.00 H HETATM 211 H99 UNL 1 1.298 1.188 5.587 1.00 0.00 H HETATM 212 HA0 UNL 1 -0.049 -1.033 7.146 1.00 0.00 H HETATM 213 HA1 UNL 1 1.562 -1.103 6.252 1.00 0.00 H HETATM 214 HA2 UNL 1 0.220 -0.122 4.294 1.00 0.00 H HETATM 215 HA3 UNL 1 -1.238 -0.307 5.268 1.00 0.00 H HETATM 216 HA4 UNL 1 -1.090 -2.176 3.726 1.00 0.00 H HETATM 217 HA5 UNL 1 0.565 -2.606 4.148 1.00 0.00 H HETATM 218 HA6 UNL 1 -2.039 -2.852 5.744 1.00 0.00 H HETATM 219 HA7 UNL 1 -0.397 -3.202 6.531 1.00 0.00 H HETATM 220 HA8 UNL 1 -1.331 -5.222 5.798 1.00 0.00 H HETATM 221 HA9 UNL 1 0.043 -4.738 4.672 1.00 0.00 H HETATM 222 HB0 UNL 1 -1.406 -3.914 3.004 1.00 0.00 H HETATM 223 HB1 UNL 1 -1.824 -5.588 3.308 1.00 0.00 H HETATM 224 HB2 UNL 1 -3.704 -5.082 4.803 1.00 0.00 H HETATM 225 HB3 UNL 1 -3.600 -3.910 1.832 1.00 0.00 H HETATM 226 HB4 UNL 1 -4.907 -4.930 2.660 1.00 0.00 H HETATM 227 HB5 UNL 1 -3.826 -2.146 3.674 1.00 0.00 H HETATM 228 HB6 UNL 1 -6.178 -4.011 4.085 1.00 0.00 H HETATM 229 HB7 UNL 1 -5.430 -3.391 5.638 1.00 0.00 H HETATM 230 HB8 UNL 1 -6.217 -1.659 3.223 1.00 0.00 H HETATM 231 HB9 UNL 1 -7.298 -2.018 4.685 1.00 0.00 H HETATM 232 HC0 UNL 1 -4.537 -0.695 4.907 1.00 0.00 H HETATM 233 HC1 UNL 1 -5.748 -1.037 6.147 1.00 0.00 H HETATM 234 HC2 UNL 1 -5.926 1.303 5.498 1.00 0.00 H HETATM 235 HC3 UNL 1 -7.410 0.398 5.200 1.00 0.00 H HETATM 236 HC4 UNL 1 -6.755 0.332 2.686 1.00 0.00 H HETATM 237 HC5 UNL 1 -6.895 1.978 3.408 1.00 0.00 H HETATM 238 HC6 UNL 1 -4.342 0.388 3.220 1.00 0.00 H HETATM 239 HC7 UNL 1 -4.517 2.009 3.930 1.00 0.00 H HETATM 240 HC8 UNL 1 -4.910 1.241 0.959 1.00 0.00 H HETATM 241 HC9 UNL 1 -5.216 2.911 1.693 1.00 0.00 H HETATM 242 HD0 UNL 1 -2.674 1.290 1.786 1.00 0.00 H HETATM 243 HD1 UNL 1 -2.900 2.901 2.545 1.00 0.00 H HETATM 244 HD2 UNL 1 -3.151 2.175 -0.438 1.00 0.00 H HETATM 245 HD3 UNL 1 -3.474 3.827 0.272 1.00 0.00 H HETATM 246 HD4 UNL 1 -0.807 2.457 0.682 1.00 0.00 H HETATM 247 HD5 UNL 1 -1.289 4.114 1.023 1.00 0.00 H HETATM 248 HD6 UNL 1 -1.530 4.854 -1.084 1.00 0.00 H HETATM 249 HD7 UNL 1 0.049 4.081 -0.992 1.00 0.00 H HETATM 250 HD8 UNL 1 -2.425 2.793 -2.331 1.00 0.00 H HETATM 251 HD9 UNL 1 -1.133 3.676 -3.122 1.00 0.00 H HETATM 252 HE0 UNL 1 -0.900 1.357 -3.433 1.00 0.00 H HETATM 253 HE1 UNL 1 0.561 2.090 -2.799 1.00 0.00 H HETATM 254 HE2 UNL 1 0.414 1.183 -0.656 1.00 0.00 H HETATM 255 HE3 UNL 1 -1.175 0.401 -0.884 1.00 0.00 H HETATM 256 HE4 UNL 1 0.550 -1.137 -1.108 1.00 0.00 H HETATM 257 HE5 UNL 1 1.409 -0.206 -2.383 1.00 0.00 H HETATM 258 HE6 UNL 1 -0.552 -0.549 -3.884 1.00 0.00 H HETATM 259 HE7 UNL 1 0.223 -2.037 -3.331 1.00 0.00 H HETATM 260 HE8 UNL 1 -3.065 -0.206 -2.261 1.00 0.00 H HETATM 261 HE9 UNL 1 -4.614 -1.339 -1.094 1.00 0.00 H HETATM 262 HF0 UNL 1 -4.457 -2.848 -2.029 1.00 0.00 H HETATM 263 HF1 UNL 1 -3.241 -2.381 -0.733 1.00 0.00 H HETATM 264 HF2 UNL 1 -3.070 -0.709 -4.635 1.00 0.00 H HETATM 265 HF3 UNL 1 -3.491 -2.414 -4.344 1.00 0.00 H HETATM 266 HF4 UNL 1 -5.002 0.133 -3.613 1.00 0.00 H HETATM 267 HF5 UNL 1 -5.565 -1.532 -3.083 1.00 0.00 H HETATM 268 HF6 UNL 1 -5.564 -2.040 -5.573 1.00 0.00 H HETATM 269 HF7 UNL 1 -5.187 -0.298 -5.837 1.00 0.00 H HETATM 270 HF8 UNL 1 -7.137 0.324 -4.367 1.00 0.00 H HETATM 271 HF9 UNL 1 -7.483 -1.397 -4.101 1.00 0.00 H HETATM 272 HG0 UNL 1 -9.128 -0.256 -5.394 1.00 0.00 H HETATM 273 HG1 UNL 1 -8.528 -1.728 -6.131 1.00 0.00 H HETATM 274 HG2 UNL 1 -9.097 0.317 -7.586 1.00 0.00 H HETATM 275 HG3 UNL 1 -7.760 1.200 -6.819 1.00 0.00 H HETATM 276 HG4 UNL 1 -6.996 0.672 -8.920 1.00 0.00 H HETATM 277 HG5 UNL 1 -6.193 -0.539 -7.919 1.00 0.00 H HETATM 278 HG6 UNL 1 -8.685 -0.954 -9.729 1.00 0.00 H HETATM 279 HG7 UNL 1 -7.015 -1.313 -10.104 1.00 0.00 H HETATM 280 HG8 UNL 1 -8.535 -3.059 -8.038 1.00 0.00 H HETATM 281 HG9 UNL 1 -8.463 -3.208 -9.793 1.00 0.00 H HETATM 282 HH0 UNL 1 -6.042 -3.250 -9.793 1.00 0.00 H HETATM 283 HH1 UNL 1 -5.962 -3.024 -8.038 1.00 0.00 H HETATM 284 HH2 UNL 1 -7.255 -5.229 -9.769 1.00 0.00 H HETATM 285 HH3 UNL 1 -5.712 -5.421 -8.922 1.00 0.00 H HETATM 286 HH4 UNL 1 -7.683 -6.695 -8.067 1.00 0.00 H HETATM 287 HH5 UNL 1 -8.353 -5.185 -7.338 1.00 0.00 H HETATM 288 HH6 UNL 1 -7.340 -6.433 -5.706 1.00 0.00 H HETATM 289 HH7 UNL 1 -5.788 -6.680 -6.619 1.00 0.00 H HETATM 290 HH8 UNL 1 -6.903 -4.054 -5.424 1.00 0.00 H HETATM 291 HH9 UNL 1 -5.310 -4.246 -6.339 1.00 0.00 H HETATM 292 HI0 UNL 1 -6.003 -5.703 -3.761 1.00 0.00 H HETATM 293 HI1 UNL 1 -4.999 -4.239 -3.894 1.00 0.00 H HETATM 294 HI2 UNL 1 -3.598 -6.185 -3.778 1.00 0.00 H HETATM 295 HI3 UNL 1 -4.442 -6.987 -5.127 1.00 0.00 H HETATM 296 HI4 UNL 1 -3.504 -5.010 -6.629 1.00 0.00 H HETATM 297 HI5 UNL 1 -2.738 -4.445 -5.115 1.00 0.00 H HETATM 298 HI6 UNL 1 -2.249 -7.311 -5.938 1.00 0.00 H HETATM 299 HI7 UNL 1 -1.251 -6.133 -5.050 1.00 0.00 H HETATM 300 HI8 UNL 1 -1.414 -5.975 -6.841 1.00 0.00 H CONECT 1 2 113 114 115 CONECT 2 3 116 117 CONECT 3 4 118 119 CONECT 4 5 120 121 CONECT 5 6 122 123 CONECT 6 7 124 125 CONECT 7 8 126 127 CONECT 8 9 128 129 CONECT 9 10 130 131 CONECT 10 11 132 133 CONECT 11 12 134 135 CONECT 12 13 136 137 CONECT 13 14 138 139 CONECT 14 15 140 141 CONECT 15 16 142 143 CONECT 16 17 144 145 CONECT 17 18 146 147 CONECT 18 19 148 149 CONECT 19 20 150 151 CONECT 20 21 152 153 CONECT 21 22 154 155 CONECT 22 23 156 157 CONECT 23 24 158 159 CONECT 24 25 160 161 CONECT 25 26 51 162 CONECT 26 27 27 28 CONECT 28 29 CONECT 29 30 163 164 CONECT 30 31 49 165 CONECT 31 32 CONECT 32 33 45 166 CONECT 33 34 CONECT 34 35 43 167 CONECT 35 36 CONECT 36 37 39 168 CONECT 37 38 169 170 CONECT 38 171 CONECT 39 40 41 172 CONECT 40 173 CONECT 41 42 43 174 CONECT 42 175 CONECT 43 44 176 CONECT 44 177 CONECT 45 46 47 178 CONECT 46 179 CONECT 47 48 49 180 CONECT 48 181 CONECT 49 50 182 CONECT 50 183 CONECT 51 52 53 184 CONECT 52 185 CONECT 53 54 186 187 CONECT 54 55 188 189 CONECT 55 56 190 191 CONECT 56 57 192 193 CONECT 57 58 194 195 CONECT 58 59 196 197 CONECT 59 60 198 199 CONECT 60 61 200 201 CONECT 61 62 202 203 CONECT 62 63 204 205 CONECT 63 64 206 207 CONECT 64 65 208 209 CONECT 65 66 210 211 CONECT 66 67 212 213 CONECT 67 68 214 215 CONECT 68 69 216 217 CONECT 69 70 218 219 CONECT 70 71 220 221 CONECT 71 72 222 223 CONECT 72 73 74 224 CONECT 73 74 225 226 CONECT 74 75 227 CONECT 75 76 228 229 CONECT 76 77 230 231 CONECT 77 78 232 233 CONECT 78 79 234 235 CONECT 79 80 236 237 CONECT 80 81 238 239 CONECT 81 82 240 241 CONECT 82 83 242 243 CONECT 83 84 244 245 CONECT 84 85 246 247 CONECT 85 86 248 249 CONECT 86 87 250 251 CONECT 87 88 252 253 CONECT 88 89 254 255 CONECT 89 90 256 257 CONECT 90 91 258 259 CONECT 91 92 92 93 CONECT 93 94 95 260 CONECT 94 261 262 263 CONECT 95 96 264 265 CONECT 96 97 266 267 CONECT 97 98 268 269 CONECT 98 99 270 271 CONECT 99 100 272 273 CONECT 100 101 274 275 CONECT 101 102 276 277 CONECT 102 103 278 279 CONECT 103 104 280 281 CONECT 104 105 282 283 CONECT 105 106 284 285 CONECT 106 107 286 287 CONECT 107 108 288 289 CONECT 108 109 290 291 CONECT 109 110 292 293 CONECT 110 111 294 295 CONECT 111 112 296 297 CONECT 112 298 299 300 END SMILES for HMDB0304512 (trehalose-cis-keto-mono-mycolate)CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O INCHI for HMDB0304512 (trehalose-cis-keto-mono-mycolate)InChI=1S/C98H188O14/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(108)109-81-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(80-99)110-97)87(101)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(100)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-99,101-107H,4-81H2,1-3H3 3D Structure for HMDB0304512 (trehalose-cis-keto-mono-mycolate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C98H188O14 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1590.568 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1589.399910734 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-20-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]icosyl}hexacosanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-{1-hydroxy-20-[2-(18-methyl-17-oxohexatriacontyl)cyclopropyl]icosyl}hexacosanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C98H188O14/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-29-33-40-46-52-58-64-70-76-85(96(108)109-81-89-91(103)93(105)95(107)98(111-89)112-97-94(106)92(104)90(102)88(80-99)110-97)87(101)78-72-66-60-54-48-42-34-30-27-28-32-38-44-50-56-62-68-74-83-79-84(83)75-69-63-57-51-45-39-35-36-41-47-53-59-65-71-77-86(100)82(3)73-67-61-55-49-43-37-31-21-19-17-15-13-11-9-7-5-2/h82-85,87-95,97-99,101-107H,4-81H2,1-3H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WPVQFTORCFMMCP-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Saccharolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Saccharolipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | 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 Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB031221 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
