Showing metabocard for trehalose-mono-mycolate (HMDB0304514)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 10:22:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 10:22:02 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0304514 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trehalose-mono-mycolate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-(1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl)octacosanoate 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. Based on a literature review very few articles have been published on (3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-(1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl)octacosanoate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0304514 (trehalose-mono-mycolate)Mrv1533005141521472D 103106 0 0 0 0 999 V2000 10.7171 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7184 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5814 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2959 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0104 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7248 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4393 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8518 10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.2643 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9788 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.9788 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6933 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.6933 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4077 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.4077 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1222 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.1222 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8367 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8367 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.5511 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.3761 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9636 2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.9636 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6781 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.6781 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3926 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.3926 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1071 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.1071 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8215 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 49.8215 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5360 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.5360 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2505 -4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.2505 -5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9649 -6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9649 -6.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6794 -7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.6794 -8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.3939 -8.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 3.3000 0.0000 O 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 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 58 60 1 0 0 0 0 45 47 1 0 0 0 0 27 79 1 0 0 0 0 79 80 2 0 0 0 0 79 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 83 88 1 0 0 0 0 88 89 1 0 0 0 0 87 90 1 0 0 0 0 86 91 1 0 0 0 0 85 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 93 98 1 0 0 0 0 97 99 1 0 0 0 0 99100 1 0 0 0 0 96101 1 0 0 0 0 95102 1 0 0 0 0 94103 1 0 0 0 0 M END 3D MOL for HMDB0304514 (trehalose-mono-mycolate)HMDB0304514
RDKit 3D
trehalose-mono-mycolate
275278 0 0 0 0 0 0 0 0999 V2000
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103275 1 0
M END
3D SDF for HMDB0304514 (trehalose-mono-mycolate)
Mrv1533005141521472D
103106 0 0 0 0 999 V2000
10.7171 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4367 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.4380 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1525 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8670 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5814 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.2959 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0104 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7248 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4393 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8518 10.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.2643 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9788 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.9788 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6933 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.6933 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.4077 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.4077 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.1222 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.1222 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.8367 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.8367 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.5511 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.3761 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.9636 2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.9636 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.6781 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.6781 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.3926 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.3926 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.1071 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.1071 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.8215 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49.8215 -3.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.5360 -3.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.5360 -4.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.2505 -4.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.2505 -5.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.9649 -6.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.9649 -6.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.6794 -7.3145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.6794 -8.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.3939 -8.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
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6 7 1 0 0 0 0
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11 12 1 0 0 0 0
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30 31 1 0 0 0 0
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36 37 1 0 0 0 0
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95102 1 0 0 0 0
94103 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0304514
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C90H172O13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(99)100-73-81-83(94)85(96)87(98)90(102-81)103-89-86(97)84(95)82(93)80(72-91)101-89)79(92)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-98H,3-73H2,1-2H3
> <INCHI_KEY>
HASPJLRXBAGTID-UHFFFAOYSA-N
> <FORMULA>
C90H172O13
> <MOLECULAR_WEIGHT>
1462.353
> <EXACT_MASS>
1461.279795598
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
275
> <JCHEM_AVERAGE_POLARIZABILITY>
194.1151191463651
> <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-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl)octacosanoate
> <ALOGPS_LOGP>
9.40
> <JCHEM_LOGP>
27.090892735000004
> <ALOGPS_LOGS>
-7.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.42774519438257
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.905986631106929
> <JCHEM_PKA_STRONGEST_BASIC>
-2.931822510986575
> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998
> <JCHEM_REFRACTIVITY>
424.86509999999976
> <JCHEM_ROTATABLE_BOND_COUNT>
77
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.16e-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-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl)octacosanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0304514 (trehalose-mono-mycolate)HMDB0304514
RDKit 3D
trehalose-mono-mycolate
275278 0 0 0 0 0 0 0 0999 V2000
-4.3802 -2.1685 -9.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6493 -2.9417 -8.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1065 -4.3089 -7.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 -3.7547 -8.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0425 -3.1192 -7.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6224 -1.9770 -7.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0485 -0.8177 -7.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2878 0.3038 -6.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 -0.0329 -5.8395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4926 1.2072 -5.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5033 1.1523 -3.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8962 0.9172 -4.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5706 -4.2541 4.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0706 -4.2884 4.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4760 -5.5823 3.7619 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8149 -5.7865 4.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5781 -5.3917 2.6492 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.5005 -4.4218 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7040 -5.2700 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8176 -4.7702 0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0874 -5.3282 2.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0660 -4.3650 2.6177 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9364 -5.2398 3.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9761 -5.7666 5.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0256 -4.8299 6.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7451 -4.1619 7.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6099 -3.7649 5.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0091 0.7725 5.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3247 0.0245 3.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3569 -2.1136 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4061 -2.6710 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4832 -1.6678 -2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3189 -2.3256 -3.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2348 -3.4107 -2.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6995 -2.1285 -3.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 -1.3623 -2.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0527 -1.4182 -3.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3350 -0.9430 -3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7440 0.3681 -2.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4691 0.9953 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0431 1.2046 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0213 1.9335 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8019 2.2442 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 3.1165 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0013 2.7132 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8795 3.7218 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0371 3.3684 -2.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0047 4.4548 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 5.9208 -2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6721 6.5639 -3.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1883 7.9495 -3.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7453 9.0371 -2.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6196 9.0954 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 10.3475 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4216 10.6434 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3075 10.8084 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 9.6534 1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1582 8.4639 2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7574 7.3002 2.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 6.8861 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 5.6991 1.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 6.0101 2.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4089 4.8732 2.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3958 5.1811 3.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1732 6.4393 3.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9614 6.4369 2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5160 -3.0921 -9.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 -4.5982 -9.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 -3.9020 -7.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8694 -2.7886 -8.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6405 0.6436 -6.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1891 -1.8447 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1895 -0.4203 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1168 -1.9790 1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9440 -2.9346 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0459 -1.4122 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2418 -3.4130 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9789 -3.2944 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0435 -1.1342 -1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2295 -0.9245 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 -2.6503 -4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5898 -3.4840 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2786 -4.3693 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0362 -2.3492 -4.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8937 -1.8370 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4050 -0.3231 -2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1372 -2.5554 -3.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8304 -1.0310 -4.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0747 -1.1861 -3.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8155 -1.7301 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8910 0.5183 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3879 1.0936 -3.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0108 2.0119 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9790 0.3513 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 0.1597 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5003 1.6279 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6140 2.9044 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7072 1.3852 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3211 1.2515 1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 2.6667 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1070 4.1842 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 3.1644 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5638 2.6395 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4575 1.7571 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3206 4.1616 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0536 3.5200 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 2.3904 -2.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9102 4.3568 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4023 6.0321 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3829 6.3482 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7934 6.5692 -3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2098 5.8853 -4.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2089 8.2290 -4.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 7.9314 -3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8529 9.1570 -3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 10.0140 -3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8056 8.2334 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 9.3142 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3502 10.3752 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8135 11.2337 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1136 9.8571 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1233 11.5696 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3732 11.6260 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6716 11.2760 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2982 10.0090 2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1601 9.3872 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9751 8.1671 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6939 8.7668 3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0792 6.4548 2.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4086 7.5115 3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7532 6.7441 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1664 7.7319 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8187 4.7850 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8960 5.5358 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0027 6.8865 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9485 6.2132 3.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9626 4.8347 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9501 3.8842 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1573 4.3668 4.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8492 5.3302 4.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4426 7.2811 3.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8375 6.7116 4.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3035 6.4890 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6291 5.5880 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5134 7.4195 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
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103273 1 0
103274 1 0
103275 1 0
M END
PDB for HMDB0304514 (trehalose-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 20.005 17.710 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 21.339 18.480 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 22.673 17.710 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 24.006 18.480 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 25.340 17.710 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 26.674 18.480 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 28.007 17.710 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 29.341 18.480 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 30.675 17.710 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 32.008 18.480 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 33.342 17.710 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 34.676 18.480 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 36.009 17.710 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 37.343 18.480 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 38.677 17.710 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 40.010 18.480 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 41.344 17.710 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 42.678 18.480 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 44.011 17.710 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 45.345 18.480 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 46.679 17.710 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 48.012 18.480 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 49.346 17.710 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 50.680 18.480 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 52.013 17.710 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 53.347 18.480 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 54.681 17.710 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 56.015 18.480 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 56.015 20.020 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 57.348 17.710 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 58.682 18.480 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 60.016 17.710 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 61.349 18.480 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 62.683 17.710 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 64.017 18.480 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 65.350 17.710 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 66.684 18.480 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 68.018 17.710 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 69.351 18.480 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 70.685 17.710 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 72.019 18.480 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 73.352 17.710 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 74.686 18.480 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 76.020 17.710 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 77.353 18.480 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 78.123 19.814 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 78.893 18.480 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 80.227 17.710 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 80.227 16.170 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 81.561 15.400 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 81.561 13.860 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 82.894 13.090 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 82.894 11.550 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 84.228 10.780 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 84.228 9.240 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 85.562 8.470 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 85.562 6.930 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 86.895 6.160 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 88.435 6.160 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 87.665 4.826 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 87.665 3.286 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 88.999 2.516 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 88.999 0.976 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 90.333 0.206 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 90.333 -1.334 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 91.667 -2.104 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 91.667 -3.644 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 93.000 -4.414 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 93.000 -5.954 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 94.334 -6.724 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 94.334 -8.264 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 95.668 -9.034 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 95.668 -10.574 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 97.001 -11.344 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 97.001 -12.884 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 98.335 -13.654 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 98.335 -15.194 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 99.669 -15.964 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 54.681 16.170 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 56.015 15.400 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 53.347 15.400 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 53.347 13.860 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 52.013 13.090 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 52.013 11.550 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 50.680 10.780 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 49.346 11.550 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 49.346 13.090 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 50.680 13.860 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 50.680 15.400 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 48.012 13.860 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 48.012 10.780 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 50.680 9.240 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 49.346 8.470 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 49.346 6.930 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 48.012 6.160 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 46.679 6.930 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 46.679 8.470 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 48.012 9.240 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 45.345 9.240 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 45.345 10.780 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 45.345 6.160 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 48.012 4.620 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 50.680 6.160 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 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 CONECT 26 25 27 CONECT 27 26 28 79 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 47 CONECT 47 46 48 45 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 60 CONECT 59 58 60 CONECT 60 59 61 58 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 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 CONECT 79 27 80 81 CONECT 80 79 CONECT 81 79 82 CONECT 82 81 83 CONECT 83 82 84 88 CONECT 84 83 85 CONECT 85 84 86 92 CONECT 86 85 87 91 CONECT 87 86 88 90 CONECT 88 87 83 89 CONECT 89 88 CONECT 90 87 CONECT 91 86 CONECT 92 85 93 CONECT 93 92 94 98 CONECT 94 93 95 103 CONECT 95 94 96 102 CONECT 96 95 97 101 CONECT 97 96 98 99 CONECT 98 97 93 CONECT 99 97 100 CONECT 100 99 CONECT 101 96 CONECT 102 95 CONECT 103 94 MASTER 0 0 0 0 0 0 0 0 103 0 212 0 END 3D PDB for HMDB0304514 (trehalose-mono-mycolate)COMPND HMDB0304514 HETATM 1 C1 UNL 1 -4.380 -2.169 -9.873 1.00 0.00 C HETATM 2 C2 UNL 1 -3.649 -2.942 -8.790 1.00 0.00 C HETATM 3 C3 UNL 1 -2.984 -4.137 -9.448 1.00 0.00 C HETATM 4 C4 UNL 1 -2.223 -4.998 -8.494 1.00 0.00 C HETATM 5 C5 UNL 1 -1.107 -4.309 -7.774 1.00 0.00 C HETATM 6 C6 UNL 1 -0.055 -3.755 -8.702 1.00 0.00 C HETATM 7 C7 UNL 1 1.043 -3.119 -7.905 1.00 0.00 C HETATM 8 C8 UNL 1 0.622 -1.977 -7.054 1.00 0.00 C HETATM 9 C9 UNL 1 0.048 -0.818 -7.809 1.00 0.00 C HETATM 10 C10 UNL 1 -0.288 0.304 -6.894 1.00 0.00 C HETATM 11 C11 UNL 1 -1.340 -0.033 -5.839 1.00 0.00 C HETATM 12 C12 UNL 1 -1.493 1.207 -5.000 1.00 0.00 C HETATM 13 C13 UNL 1 -2.503 1.152 -3.921 1.00 0.00 C HETATM 14 C14 UNL 1 -3.896 0.917 -4.414 1.00 0.00 C HETATM 15 C15 UNL 1 -4.984 1.031 -3.440 1.00 0.00 C HETATM 16 C16 UNL 1 -5.142 0.199 -2.252 1.00 0.00 C HETATM 17 C17 UNL 1 -5.331 -1.285 -2.459 1.00 0.00 C HETATM 18 C18 UNL 1 -5.742 -1.851 -1.092 1.00 0.00 C HETATM 19 C19 UNL 1 -6.066 -3.326 -1.218 1.00 0.00 C HETATM 20 C20 UNL 1 -6.713 -3.955 -0.086 1.00 0.00 C HETATM 21 C21 UNL 1 -6.247 -4.198 1.254 1.00 0.00 C HETATM 22 C22 UNL 1 -5.125 -5.188 1.489 1.00 0.00 C HETATM 23 C23 UNL 1 -4.998 -5.425 2.998 1.00 0.00 C HETATM 24 C24 UNL 1 -4.026 -6.570 3.259 1.00 0.00 C HETATM 25 C25 UNL 1 -4.015 -6.975 4.664 1.00 0.00 C HETATM 26 C26 UNL 1 -3.563 -6.243 5.827 1.00 0.00 C HETATM 27 C27 UNL 1 -2.111 -5.985 6.041 1.00 0.00 C HETATM 28 C28 UNL 1 -1.425 -5.168 5.084 1.00 0.00 C HETATM 29 O1 UNL 1 -2.027 -4.471 4.228 1.00 0.00 O HETATM 30 O2 UNL 1 -0.016 -5.094 5.040 1.00 0.00 O HETATM 31 C29 UNL 1 0.571 -4.254 4.064 1.00 0.00 C HETATM 32 C30 UNL 1 2.071 -4.288 4.052 1.00 0.00 C HETATM 33 O3 UNL 1 2.476 -5.582 3.762 1.00 0.00 O HETATM 34 C31 UNL 1 3.815 -5.786 4.131 1.00 0.00 C HETATM 35 O4 UNL 1 4.660 -4.877 3.574 1.00 0.00 O HETATM 36 C32 UNL 1 5.578 -5.392 2.649 1.00 0.00 C HETATM 37 O5 UNL 1 5.451 -4.629 1.532 1.00 0.00 O HETATM 38 C33 UNL 1 6.501 -4.422 0.712 1.00 0.00 C HETATM 39 C34 UNL 1 6.943 -2.960 0.912 1.00 0.00 C HETATM 40 O6 UNL 1 5.925 -2.073 0.602 1.00 0.00 O HETATM 41 C35 UNL 1 7.704 -5.270 0.919 1.00 0.00 C HETATM 42 O7 UNL 1 8.818 -4.770 0.205 1.00 0.00 O HETATM 43 C36 UNL 1 8.087 -5.328 2.358 1.00 0.00 C HETATM 44 O8 UNL 1 9.066 -4.365 2.618 1.00 0.00 O HETATM 45 C37 UNL 1 6.936 -5.240 3.300 1.00 0.00 C HETATM 46 O9 UNL 1 7.109 -6.209 4.319 1.00 0.00 O HETATM 47 C38 UNL 1 3.976 -5.767 5.628 1.00 0.00 C HETATM 48 O10 UNL 1 3.760 -7.040 6.183 1.00 0.00 O HETATM 49 C39 UNL 1 3.026 -4.830 6.307 1.00 0.00 C HETATM 50 O11 UNL 1 3.745 -4.162 7.326 1.00 0.00 O HETATM 51 C40 UNL 1 2.610 -3.765 5.331 1.00 0.00 C HETATM 52 O12 UNL 1 3.715 -2.910 5.087 1.00 0.00 O HETATM 53 C41 UNL 1 -1.846 -5.823 7.499 1.00 0.00 C HETATM 54 O13 UNL 1 -0.436 -5.653 7.680 1.00 0.00 O HETATM 55 C42 UNL 1 -2.393 -4.554 8.140 1.00 0.00 C HETATM 56 C43 UNL 1 -1.758 -3.346 7.610 1.00 0.00 C HETATM 57 C44 UNL 1 -2.312 -2.036 8.238 1.00 0.00 C HETATM 58 C45 UNL 1 -1.457 -0.985 7.624 1.00 0.00 C HETATM 59 C46 UNL 1 -1.647 0.438 7.830 1.00 0.00 C HETATM 60 C47 UNL 1 -2.986 1.004 7.335 1.00 0.00 C HETATM 61 C48 UNL 1 -3.174 0.503 5.912 1.00 0.00 C HETATM 62 C49 UNL 1 -2.009 0.772 5.009 1.00 0.00 C HETATM 63 C50 UNL 1 -2.325 0.025 3.732 1.00 0.00 C HETATM 64 C51 UNL 1 -1.164 -0.060 2.770 1.00 0.00 C HETATM 65 C52 UNL 1 -1.694 -0.911 1.617 1.00 0.00 C HETATM 66 C53 UNL 1 -0.655 -1.307 0.623 1.00 0.00 C HETATM 67 C54 UNL 1 -1.357 -2.114 -0.451 1.00 0.00 C HETATM 68 C55 UNL 1 -0.406 -2.671 -1.445 1.00 0.00 C HETATM 69 C56 UNL 1 0.483 -1.668 -2.142 1.00 0.00 C HETATM 70 C57 UNL 1 1.319 -2.326 -3.186 1.00 0.00 C HETATM 71 C58 UNL 1 2.235 -3.411 -2.784 1.00 0.00 C HETATM 72 C59 UNL 1 2.700 -2.129 -3.492 1.00 0.00 C HETATM 73 C60 UNL 1 3.772 -1.362 -2.721 1.00 0.00 C HETATM 74 C61 UNL 1 5.053 -1.418 -3.474 1.00 0.00 C HETATM 75 C62 UNL 1 6.335 -0.943 -3.039 1.00 0.00 C HETATM 76 C63 UNL 1 6.744 0.368 -2.593 1.00 0.00 C HETATM 77 C64 UNL 1 6.469 0.995 -1.315 1.00 0.00 C HETATM 78 C65 UNL 1 5.043 1.205 -0.906 1.00 0.00 C HETATM 79 C66 UNL 1 5.021 1.933 0.421 1.00 0.00 C HETATM 80 C67 UNL 1 3.802 2.244 1.115 1.00 0.00 C HETATM 81 C68 UNL 1 2.738 3.116 0.634 1.00 0.00 C HETATM 82 C69 UNL 1 2.001 2.713 -0.585 1.00 0.00 C HETATM 83 C70 UNL 1 0.880 3.722 -0.889 1.00 0.00 C HETATM 84 C71 UNL 1 0.037 3.368 -2.148 1.00 0.00 C HETATM 85 C72 UNL 1 1.005 4.455 -2.205 1.00 0.00 C HETATM 86 C73 UNL 1 0.541 5.921 -2.088 1.00 0.00 C HETATM 87 C74 UNL 1 0.672 6.564 -3.416 1.00 0.00 C HETATM 88 C75 UNL 1 0.188 7.950 -3.539 1.00 0.00 C HETATM 89 C76 UNL 1 0.745 9.037 -2.765 1.00 0.00 C HETATM 90 C77 UNL 1 0.620 9.095 -1.274 1.00 0.00 C HETATM 91 C78 UNL 1 1.291 10.348 -0.802 1.00 0.00 C HETATM 92 C79 UNL 1 1.422 10.643 0.612 1.00 0.00 C HETATM 93 C80 UNL 1 0.307 10.808 1.547 1.00 0.00 C HETATM 94 C81 UNL 1 -0.589 9.653 1.825 1.00 0.00 C HETATM 95 C82 UNL 1 0.158 8.464 2.360 1.00 0.00 C HETATM 96 C83 UNL 1 -0.757 7.300 2.661 1.00 0.00 C HETATM 97 C84 UNL 1 -1.490 6.886 1.436 1.00 0.00 C HETATM 98 C85 UNL 1 -2.406 5.699 1.604 1.00 0.00 C HETATM 99 C86 UNL 1 -3.428 6.010 2.677 1.00 0.00 C HETATM 100 C87 UNL 1 -4.409 4.873 2.841 1.00 0.00 C HETATM 101 C88 UNL 1 -5.396 5.181 3.926 1.00 0.00 C HETATM 102 C89 UNL 1 -6.173 6.439 3.657 1.00 0.00 C HETATM 103 C90 UNL 1 -6.961 6.437 2.387 1.00 0.00 C HETATM 104 H1 UNL 1 -4.064 -1.102 -9.916 1.00 0.00 H HETATM 105 H2 UNL 1 -5.483 -2.217 -9.761 1.00 0.00 H HETATM 106 H3 UNL 1 -4.153 -2.581 -10.894 1.00 0.00 H HETATM 107 H4 UNL 1 -2.932 -2.267 -8.296 1.00 0.00 H HETATM 108 H5 UNL 1 -4.391 -3.300 -8.074 1.00 0.00 H HETATM 109 H6 UNL 1 -3.824 -4.757 -9.855 1.00 0.00 H HETATM 110 H7 UNL 1 -2.385 -3.848 -10.342 1.00 0.00 H HETATM 111 H8 UNL 1 -1.838 -5.867 -9.062 1.00 0.00 H HETATM 112 H9 UNL 1 -2.929 -5.379 -7.724 1.00 0.00 H HETATM 113 H10 UNL 1 -1.518 -3.465 -7.175 1.00 0.00 H HETATM 114 H11 UNL 1 -0.656 -5.025 -7.077 1.00 0.00 H HETATM 115 H12 UNL 1 -0.516 -3.092 -9.454 1.00 0.00 H HETATM 116 H13 UNL 1 0.424 -4.598 -9.278 1.00 0.00 H HETATM 117 H14 UNL 1 1.491 -3.902 -7.248 1.00 0.00 H HETATM 118 H15 UNL 1 1.869 -2.789 -8.603 1.00 0.00 H HETATM 119 H16 UNL 1 -0.091 -2.361 -6.286 1.00 0.00 H HETATM 120 H17 UNL 1 1.540 -1.595 -6.528 1.00 0.00 H HETATM 121 H18 UNL 1 0.844 -0.461 -8.509 1.00 0.00 H HETATM 122 H19 UNL 1 -0.865 -1.090 -8.395 1.00 0.00 H HETATM 123 H20 UNL 1 0.640 0.644 -6.370 1.00 0.00 H HETATM 124 H21 UNL 1 -0.616 1.202 -7.487 1.00 0.00 H HETATM 125 H22 UNL 1 -1.010 -0.888 -5.263 1.00 0.00 H HETATM 126 H23 UNL 1 -2.288 -0.186 -6.412 1.00 0.00 H HETATM 127 H24 UNL 1 -0.482 1.412 -4.548 1.00 0.00 H HETATM 128 H25 UNL 1 -1.721 2.045 -5.720 1.00 0.00 H HETATM 129 H26 UNL 1 -2.426 2.082 -3.320 1.00 0.00 H HETATM 130 H27 UNL 1 -2.211 0.316 -3.219 1.00 0.00 H HETATM 131 H28 UNL 1 -3.980 -0.105 -4.898 1.00 0.00 H HETATM 132 H29 UNL 1 -4.049 1.660 -5.260 1.00 0.00 H HETATM 133 H30 UNL 1 -5.992 1.082 -4.002 1.00 0.00 H HETATM 134 H31 UNL 1 -4.945 2.123 -3.050 1.00 0.00 H HETATM 135 H32 UNL 1 -6.036 0.563 -1.652 1.00 0.00 H HETATM 136 H33 UNL 1 -4.278 0.385 -1.554 1.00 0.00 H HETATM 137 H34 UNL 1 -4.400 -1.740 -2.808 1.00 0.00 H HETATM 138 H35 UNL 1 -6.123 -1.430 -3.201 1.00 0.00 H HETATM 139 H36 UNL 1 -4.886 -1.741 -0.410 1.00 0.00 H HETATM 140 H37 UNL 1 -6.611 -1.291 -0.728 1.00 0.00 H HETATM 141 H38 UNL 1 -6.695 -3.486 -2.147 1.00 0.00 H HETATM 142 H39 UNL 1 -5.117 -3.878 -1.460 1.00 0.00 H HETATM 143 H40 UNL 1 -7.749 -3.388 0.006 1.00 0.00 H HETATM 144 H41 UNL 1 -7.185 -4.962 -0.505 1.00 0.00 H HETATM 145 H42 UNL 1 -5.929 -3.216 1.731 1.00 0.00 H HETATM 146 H43 UNL 1 -7.125 -4.585 1.871 1.00 0.00 H HETATM 147 H44 UNL 1 -4.219 -4.775 1.054 1.00 0.00 H HETATM 148 H45 UNL 1 -5.369 -6.154 1.013 1.00 0.00 H HETATM 149 H46 UNL 1 -5.991 -5.737 3.377 1.00 0.00 H HETATM 150 H47 UNL 1 -4.653 -4.522 3.510 1.00 0.00 H HETATM 151 H48 UNL 1 -4.467 -7.480 2.688 1.00 0.00 H HETATM 152 H49 UNL 1 -3.089 -6.370 2.750 1.00 0.00 H HETATM 153 H50 UNL 1 -5.123 -7.340 4.848 1.00 0.00 H HETATM 154 H51 UNL 1 -3.524 -8.038 4.761 1.00 0.00 H HETATM 155 H52 UNL 1 -4.146 -5.271 5.876 1.00 0.00 H HETATM 156 H53 UNL 1 -3.987 -6.790 6.744 1.00 0.00 H HETATM 157 H54 UNL 1 -1.663 -7.084 5.865 1.00 0.00 H HETATM 158 H55 UNL 1 0.144 -4.537 3.058 1.00 0.00 H HETATM 159 H56 UNL 1 0.209 -3.210 4.318 1.00 0.00 H HETATM 160 H57 UNL 1 2.374 -3.572 3.233 1.00 0.00 H HETATM 161 H58 UNL 1 4.061 -6.793 3.761 1.00 0.00 H HETATM 162 H59 UNL 1 5.439 -6.487 2.515 1.00 0.00 H HETATM 163 H60 UNL 1 6.169 -4.518 -0.360 1.00 0.00 H HETATM 164 H61 UNL 1 7.889 -2.766 0.360 1.00 0.00 H HETATM 165 H62 UNL 1 7.178 -2.841 1.991 1.00 0.00 H HETATM 166 H63 UNL 1 5.611 -1.560 1.375 1.00 0.00 H HETATM 167 H64 UNL 1 7.545 -6.287 0.499 1.00 0.00 H HETATM 168 H65 UNL 1 8.549 -4.407 -0.678 1.00 0.00 H HETATM 169 H66 UNL 1 8.599 -6.320 2.518 1.00 0.00 H HETATM 170 H67 UNL 1 9.625 -4.562 3.395 1.00 0.00 H HETATM 171 H68 UNL 1 7.025 -4.264 3.860 1.00 0.00 H HETATM 172 H69 UNL 1 7.453 -7.037 3.916 1.00 0.00 H HETATM 173 H70 UNL 1 5.008 -5.500 5.928 1.00 0.00 H HETATM 174 H71 UNL 1 3.059 -7.472 5.633 1.00 0.00 H HETATM 175 H72 UNL 1 2.138 -5.332 6.722 1.00 0.00 H HETATM 176 H73 UNL 1 3.854 -4.716 8.136 1.00 0.00 H HETATM 177 H74 UNL 1 1.878 -3.101 5.860 1.00 0.00 H HETATM 178 H75 UNL 1 4.370 -2.917 5.817 1.00 0.00 H HETATM 179 H76 UNL 1 -2.156 -6.676 8.061 1.00 0.00 H HETATM 180 H77 UNL 1 -0.141 -6.069 8.514 1.00 0.00 H HETATM 181 H78 UNL 1 -3.496 -4.499 8.055 1.00 0.00 H HETATM 182 H79 UNL 1 -2.180 -4.647 9.227 1.00 0.00 H HETATM 183 H80 UNL 1 -2.003 -3.230 6.541 1.00 0.00 H HETATM 184 H81 UNL 1 -0.656 -3.297 7.767 1.00 0.00 H HETATM 185 H82 UNL 1 -3.380 -1.983 8.031 1.00 0.00 H HETATM 186 H83 UNL 1 -2.156 -2.151 9.324 1.00 0.00 H HETATM 187 H84 UNL 1 -0.396 -1.228 8.007 1.00 0.00 H HETATM 188 H85 UNL 1 -1.342 -1.280 6.530 1.00 0.00 H HETATM 189 H86 UNL 1 -0.818 1.003 7.391 1.00 0.00 H HETATM 190 H87 UNL 1 -1.656 0.657 8.938 1.00 0.00 H HETATM 191 H88 UNL 1 -2.903 2.087 7.314 1.00 0.00 H HETATM 192 H89 UNL 1 -3.810 0.677 7.943 1.00 0.00 H HETATM 193 H90 UNL 1 -3.455 -0.550 5.846 1.00 0.00 H HETATM 194 H91 UNL 1 -4.038 1.086 5.513 1.00 0.00 H HETATM 195 H92 UNL 1 -2.092 1.873 4.722 1.00 0.00 H HETATM 196 H93 UNL 1 -1.019 0.661 5.403 1.00 0.00 H HETATM 197 H94 UNL 1 -3.185 0.572 3.260 1.00 0.00 H HETATM 198 H95 UNL 1 -2.736 -0.969 4.009 1.00 0.00 H HETATM 199 H96 UNL 1 -0.266 -0.479 3.216 1.00 0.00 H HETATM 200 H97 UNL 1 -1.000 0.961 2.369 1.00 0.00 H HETATM 201 H98 UNL 1 -2.491 -0.328 1.064 1.00 0.00 H HETATM 202 H99 UNL 1 -2.189 -1.845 2.002 1.00 0.00 H HETATM 203 HA0 UNL 1 -0.190 -0.420 0.193 1.00 0.00 H HETATM 204 HA1 UNL 1 0.117 -1.979 1.056 1.00 0.00 H HETATM 205 HA2 UNL 1 -1.944 -2.935 0.002 1.00 0.00 H HETATM 206 HA3 UNL 1 -2.046 -1.412 -1.018 1.00 0.00 H HETATM 207 HA4 UNL 1 0.242 -3.413 -0.877 1.00 0.00 H HETATM 208 HA5 UNL 1 -0.979 -3.294 -2.165 1.00 0.00 H HETATM 209 HA6 UNL 1 1.044 -1.134 -1.378 1.00 0.00 H HETATM 210 HA7 UNL 1 -0.230 -0.925 -2.607 1.00 0.00 H HETATM 211 HA8 UNL 1 0.659 -2.650 -4.082 1.00 0.00 H HETATM 212 HA9 UNL 1 2.590 -3.484 -1.739 1.00 0.00 H HETATM 213 HB0 UNL 1 2.279 -4.369 -3.330 1.00 0.00 H HETATM 214 HB1 UNL 1 3.036 -2.349 -4.552 1.00 0.00 H HETATM 215 HB2 UNL 1 3.894 -1.837 -1.740 1.00 0.00 H HETATM 216 HB3 UNL 1 3.405 -0.323 -2.554 1.00 0.00 H HETATM 217 HB4 UNL 1 5.137 -2.555 -3.771 1.00 0.00 H HETATM 218 HB5 UNL 1 4.830 -1.031 -4.568 1.00 0.00 H HETATM 219 HB6 UNL 1 7.075 -1.186 -3.932 1.00 0.00 H HETATM 220 HB7 UNL 1 6.815 -1.730 -2.293 1.00 0.00 H HETATM 221 HB8 UNL 1 7.891 0.518 -2.778 1.00 0.00 H HETATM 222 HB9 UNL 1 6.388 1.094 -3.459 1.00 0.00 H HETATM 223 HC0 UNL 1 7.011 2.012 -1.251 1.00 0.00 H HETATM 224 HC1 UNL 1 6.979 0.351 -0.501 1.00 0.00 H HETATM 225 HC2 UNL 1 4.672 0.160 -0.640 1.00 0.00 H HETATM 226 HC3 UNL 1 4.500 1.628 -1.716 1.00 0.00 H HETATM 227 HC4 UNL 1 5.614 2.904 0.280 1.00 0.00 H HETATM 228 HC5 UNL 1 5.707 1.385 1.152 1.00 0.00 H HETATM 229 HC6 UNL 1 3.321 1.251 1.473 1.00 0.00 H HETATM 230 HC7 UNL 1 4.090 2.667 2.163 1.00 0.00 H HETATM 231 HC8 UNL 1 3.107 4.184 0.570 1.00 0.00 H HETATM 232 HC9 UNL 1 1.953 3.164 1.464 1.00 0.00 H HETATM 233 HD0 UNL 1 2.564 2.640 -1.514 1.00 0.00 H HETATM 234 HD1 UNL 1 1.457 1.757 -0.338 1.00 0.00 H HETATM 235 HD2 UNL 1 0.321 4.162 -0.064 1.00 0.00 H HETATM 236 HD3 UNL 1 -1.054 3.520 -2.019 1.00 0.00 H HETATM 237 HD4 UNL 1 0.281 2.390 -2.599 1.00 0.00 H HETATM 238 HD5 UNL 1 1.910 4.357 -2.825 1.00 0.00 H HETATM 239 HD6 UNL 1 -0.402 6.032 -1.588 1.00 0.00 H HETATM 240 HD7 UNL 1 1.383 6.348 -1.446 1.00 0.00 H HETATM 241 HD8 UNL 1 1.793 6.569 -3.657 1.00 0.00 H HETATM 242 HD9 UNL 1 0.210 5.885 -4.202 1.00 0.00 H HETATM 243 HE0 UNL 1 0.209 8.229 -4.670 1.00 0.00 H HETATM 244 HE1 UNL 1 -0.953 7.931 -3.361 1.00 0.00 H HETATM 245 HE2 UNL 1 1.853 9.157 -3.040 1.00 0.00 H HETATM 246 HE3 UNL 1 0.326 10.014 -3.210 1.00 0.00 H HETATM 247 HE4 UNL 1 0.806 8.233 -0.688 1.00 0.00 H HETATM 248 HE5 UNL 1 -0.507 9.314 -1.139 1.00 0.00 H HETATM 249 HE6 UNL 1 2.350 10.375 -1.246 1.00 0.00 H HETATM 250 HE7 UNL 1 0.814 11.234 -1.359 1.00 0.00 H HETATM 251 HE8 UNL 1 2.114 9.857 1.092 1.00 0.00 H HETATM 252 HE9 UNL 1 2.123 11.570 0.732 1.00 0.00 H HETATM 253 HF0 UNL 1 -0.373 11.626 1.126 1.00 0.00 H HETATM 254 HF1 UNL 1 0.672 11.276 2.523 1.00 0.00 H HETATM 255 HF2 UNL 1 -1.298 10.009 2.648 1.00 0.00 H HETATM 256 HF3 UNL 1 -1.160 9.387 0.942 1.00 0.00 H HETATM 257 HF4 UNL 1 0.975 8.167 1.683 1.00 0.00 H HETATM 258 HF5 UNL 1 0.694 8.767 3.314 1.00 0.00 H HETATM 259 HF6 UNL 1 -0.079 6.455 2.947 1.00 0.00 H HETATM 260 HF7 UNL 1 -1.409 7.511 3.522 1.00 0.00 H HETATM 261 HF8 UNL 1 -0.753 6.744 0.612 1.00 0.00 H HETATM 262 HF9 UNL 1 -2.166 7.732 1.112 1.00 0.00 H HETATM 263 HG0 UNL 1 -1.819 4.785 1.801 1.00 0.00 H HETATM 264 HG1 UNL 1 -2.896 5.536 0.623 1.00 0.00 H HETATM 265 HG2 UNL 1 -4.003 6.886 2.275 1.00 0.00 H HETATM 266 HG3 UNL 1 -2.948 6.213 3.650 1.00 0.00 H HETATM 267 HG4 UNL 1 -4.963 4.835 1.851 1.00 0.00 H HETATM 268 HG5 UNL 1 -3.950 3.884 2.934 1.00 0.00 H HETATM 269 HG6 UNL 1 -6.157 4.367 4.041 1.00 0.00 H HETATM 270 HG7 UNL 1 -4.849 5.330 4.895 1.00 0.00 H HETATM 271 HG8 UNL 1 -5.443 7.281 3.612 1.00 0.00 H HETATM 272 HG9 UNL 1 -6.837 6.712 4.521 1.00 0.00 H HETATM 273 HH0 UNL 1 -6.304 6.489 1.492 1.00 0.00 H HETATM 274 HH1 UNL 1 -7.629 5.588 2.241 1.00 0.00 H HETATM 275 HH2 UNL 1 -7.513 7.420 2.368 1.00 0.00 H CONECT 1 2 104 105 106 CONECT 2 3 107 108 CONECT 3 4 109 110 CONECT 4 5 111 112 CONECT 5 6 113 114 CONECT 6 7 115 116 CONECT 7 8 117 118 CONECT 8 9 119 120 CONECT 9 10 121 122 CONECT 10 11 123 124 CONECT 11 12 125 126 CONECT 12 13 127 128 CONECT 13 14 129 130 CONECT 14 15 131 132 CONECT 15 16 133 134 CONECT 16 17 135 136 CONECT 17 18 137 138 CONECT 18 19 139 140 CONECT 19 20 141 142 CONECT 20 21 143 144 CONECT 21 22 145 146 CONECT 22 23 147 148 CONECT 23 24 149 150 CONECT 24 25 151 152 CONECT 25 26 153 154 CONECT 26 27 155 156 CONECT 27 28 53 157 CONECT 28 29 29 30 CONECT 30 31 CONECT 31 32 158 159 CONECT 32 33 51 160 CONECT 33 34 CONECT 34 35 47 161 CONECT 35 36 CONECT 36 37 45 162 CONECT 37 38 CONECT 38 39 41 163 CONECT 39 40 164 165 CONECT 40 166 CONECT 41 42 43 167 CONECT 42 168 CONECT 43 44 45 169 CONECT 44 170 CONECT 45 46 171 CONECT 46 172 CONECT 47 48 49 173 CONECT 48 174 CONECT 49 50 51 175 CONECT 50 176 CONECT 51 52 177 CONECT 52 178 CONECT 53 54 55 179 CONECT 54 180 CONECT 55 56 181 182 CONECT 56 57 183 184 CONECT 57 58 185 186 CONECT 58 59 187 188 CONECT 59 60 189 190 CONECT 60 61 191 192 CONECT 61 62 193 194 CONECT 62 63 195 196 CONECT 63 64 197 198 CONECT 64 65 199 200 CONECT 65 66 201 202 CONECT 66 67 203 204 CONECT 67 68 205 206 CONECT 68 69 207 208 CONECT 69 70 209 210 CONECT 70 71 72 211 CONECT 71 72 212 213 CONECT 72 73 214 CONECT 73 74 215 216 CONECT 74 75 217 218 CONECT 75 76 219 220 CONECT 76 77 221 222 CONECT 77 78 223 224 CONECT 78 79 225 226 CONECT 79 80 227 228 CONECT 80 81 229 230 CONECT 81 82 231 232 CONECT 82 83 233 234 CONECT 83 84 85 235 CONECT 84 85 236 237 CONECT 85 86 238 CONECT 86 87 239 240 CONECT 87 88 241 242 CONECT 88 89 243 244 CONECT 89 90 245 246 CONECT 90 91 247 248 CONECT 91 92 249 250 CONECT 92 93 251 252 CONECT 93 94 253 254 CONECT 94 95 255 256 CONECT 95 96 257 258 CONECT 96 97 259 260 CONECT 97 98 261 262 CONECT 98 99 263 264 CONECT 99 100 265 266 CONECT 100 101 267 268 CONECT 101 102 269 270 CONECT 102 103 271 272 CONECT 103 273 274 275 END SMILES for HMDB0304514 (trehalose-mono-mycolate)CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O INCHI for HMDB0304514 (trehalose-mono-mycolate)InChI=1S/C90H172O13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(99)100-73-81-83(94)85(96)87(98)90(102-81)103-89-86(97)84(95)82(93)80(72-91)101-89)79(92)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-98H,3-73H2,1-2H3 3D Structure for HMDB0304514 (trehalose-mono-mycolate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C90H172O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1462.353 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1461.279795598 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-(1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl)octacosanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3,4,5-trihydroxy-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl 2-(1-hydroxy-16-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}hexadecyl)octacosanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCC(C(O)CCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C90H172O13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-34-38-42-50-56-62-68-78(88(99)100-73-81-83(94)85(96)87(98)90(102-81)103-89-86(97)84(95)82(93)80(72-91)101-89)79(92)69-63-57-51-43-39-35-31-33-37-41-47-53-59-65-75-71-77(75)67-61-55-49-45-44-48-54-60-66-76-70-74(76)64-58-52-46-40-36-32-29-20-18-16-14-12-10-8-6-4-2/h74-87,89-98H,3-73H2,1-2H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HASPJLRXBAGTID-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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB031223 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
