Showing metabocard for Thermobiszeaxanthin-13-15 (MMDBc0014129)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-05-15 05:15:41 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2025-10-07 16:06:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0014129 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Thermobiszeaxanthin-13-15 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Thermobiszeaxanthin-13-15 is a carotenoid, a class of organic pigments found in plants and photosynthetic organisms. There is limited literature available on this specific metabolite, indicating that further research may be needed to fully understand its properties and potential biological significance. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007f2ad0c259f0>Mrv1652305152107152D 120123 0 0 1 0 999 V2000 22.8631 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 61.4445 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7300 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8683 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8683 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4393 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2972 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8696 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8636 18.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.3939 18.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.8729 6.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.3426 7.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.1577 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 57.8721 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 56.4432 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 58.5866 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.7287 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 59.3011 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 55.0143 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8683 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.8683 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4393 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2972 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.0156 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1538 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5827 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.4393 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 44.2972 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7248 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0117 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 54.2998 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0104 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.7261 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.2959 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 46.4406 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 48.5840 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8696 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 52.1564 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 60.7300 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1538 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 43.5827 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 40.7248 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.0117 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8670 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8696 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 48.5840 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 38.5814 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1551 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4419 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 53.5853 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 51.4419 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.7274 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0130 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 50.0130 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5814 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 47.1551 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 53.5853 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.1564 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.7274 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.2985 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 52.8709 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 49.2985 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 50.7274 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.5827 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.1538 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 42.1538 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 43.5827 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 41.4393 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 44.2972 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.7248 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45.0117 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.0104 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45.7261 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 40.5289 17.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 45.2076 7.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 39.2959 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 46.4406 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 37.1525 18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 48.5840 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 17.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 52.1564 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 51.4419 9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 17.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.7274 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 50.0130 9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 17.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 49.2985 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16 15 1 0 0 0 0 17 15 1 0 0 0 0 19 16 1 0 0 0 0 20 18 1 0 0 0 0 21 17 1 0 0 0 0 22 18 1 0 0 0 0 23 19 1 0 0 0 0 24 20 1 0 0 0 0 25 21 1 0 0 0 0 26 22 1 0 0 0 0 27 23 1 0 0 0 0 28 24 1 0 0 0 0 29 25 1 0 0 0 0 30 26 1 0 0 0 0 32 31 2 0 0 0 0 35 27 1 0 0 0 0 36 28 1 0 0 0 0 37 31 1 0 0 0 0 38 32 1 0 0 0 0 39 33 2 0 0 0 0 40 34 2 0 0 0 0 41 33 1 0 0 0 0 42 34 1 0 0 0 0 43 29 1 0 0 0 0 44 30 1 0 0 0 0 47 45 2 0 0 0 0 48 46 2 0 0 0 0 55 1 1 0 0 0 0 55 2 1 0 0 0 0 55 35 1 0 0 0 0 56 3 1 0 0 0 0 56 4 1 0 0 0 0 56 36 1 0 0 0 0 57 5 1 0 0 0 0 57 37 2 0 0 0 0 57 39 1 0 0 0 0 58 6 1 0 0 0 0 58 38 2 0 0 0 0 58 40 1 0 0 0 0 59 7 1 0 0 0 0 59 41 2 0 0 0 0 59 45 1 0 0 0 0 60 8 1 0 0 0 0 60 42 2 0 0 0 0 60 46 1 0 0 0 0 61 9 1 0 0 0 0 61 49 1 0 0 0 0 62 10 1 0 0 0 0 62 50 1 0 0 0 0 63 49 1 0 0 0 0 63 51 1 0 0 0 0 64 50 1 0 0 0 0 64 52 1 0 0 0 0 65 47 1 0 0 0 0 65 61 2 0 0 0 0 66 48 1 0 0 0 0 66 62 2 0 0 0 0 67 53 1 0 0 0 0 68 54 1 0 0 0 0 69 43 1 0 0 0 0 70 44 1 0 0 0 0 71 67 1 0 0 0 0 72 68 1 0 0 0 0 73 71 1 0 0 0 0 74 72 1 0 0 0 0 75 73 1 0 0 0 0 76 74 1 0 0 0 0 77 75 1 0 0 0 0 78 76 1 0 0 0 0 79 11 1 0 0 0 0 79 12 1 0 0 0 0 79 51 1 0 0 0 0 79 65 1 0 0 0 0 80 13 1 0 0 0 0 80 14 1 0 0 0 0 80 52 1 0 0 0 0 80 66 1 0 0 0 0 81 69 2 0 0 0 0 82 70 2 0 0 0 0 83 71 1 0 0 0 0 84 72 1 0 0 0 0 85 73 1 0 0 0 0 86 74 1 0 0 0 0 87 75 1 0 0 0 0 88 76 1 0 0 0 0 89 53 1 0 0 0 0 89 69 1 0 0 0 0 90 54 1 0 0 0 0 90 70 1 0 0 0 0 63 91 1 1 0 0 0 91 77 1 0 0 0 0 64 92 1 1 0 0 0 92 78 1 0 0 0 0 93 67 1 0 0 0 0 93 77 1 0 0 0 0 94 68 1 0 0 0 0 94 78 1 0 0 0 0 95 31 1 0 0 0 0 96 32 1 0 0 0 0 97 33 1 0 0 0 0 98 34 1 0 0 0 0 99 37 1 0 0 0 0 100 38 1 0 0 0 0 101 39 1 0 0 0 0 102 40 1 0 0 0 0 103 41 1 0 0 0 0 104 42 1 0 0 0 0 105 45 1 0 0 0 0 106 46 1 0 0 0 0 107 47 1 0 0 0 0 108 48 1 0 0 0 0 63109 1 6 0 0 0 64110 1 6 0 0 0 111 67 1 0 0 0 0 112 68 1 0 0 0 0 113 71 1 0 0 0 0 114 72 1 0 0 0 0 115 73 1 0 0 0 0 116 74 1 0 0 0 0 117 75 1 0 0 0 0 118 76 1 0 0 0 0 119 77 1 0 0 0 0 120 78 1 0 0 0 0 M END 3D SDF for #<Metabolite:0x00007f2ad0c259f0>
Mrv1652305152107152D
120123 0 0 1 0 999 V2000
22.8631 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61.4445 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60.7300 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8683 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8683 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4393 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.2972 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8670 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.8696 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.8636 18.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.3939 18.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.8729 6.6498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.3426 7.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.8644 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.1499 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5788 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57.1577 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57.8721 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.2933 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56.4432 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58.5866 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.0078 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.7287 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59.3011 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7223 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55.0143 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8683 13.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.8683 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4393 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.2972 9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60.0156 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.1538 13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.5827 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.4393 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.2972 10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7248 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.0117 9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4367 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54.2998 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.0104 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.7261 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.2959 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.4406 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1525 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48.5840 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8670 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.8696 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52.1564 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60.7300 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.1538 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.5827 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7248 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.0117 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.8670 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.8696 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.1525 18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
48.5840 7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
38.5814 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.1551 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.4419 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53.5853 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51.4419 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.7274 8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.0130 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50.0130 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.5814 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.1551 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1512 19.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53.5853 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52.1564 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50.7274 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.4380 16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49.2985 8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.8657 18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52.8709 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36.4380 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49.2985 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50.7274 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.5827 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
42.1538 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
42.1538 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
43.5827 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
41.4393 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
44.2972 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
40.7248 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
45.0117 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
40.0104 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
45.7261 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
40.5289 17.9667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
45.2076 7.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
39.2959 16.0875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
46.4406 9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
37.1525 18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
48.5840 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
33.5801 17.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
52.1564 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
34.2946 16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
51.4419 9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35.0091 17.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
50.7274 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
35.7235 16.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
50.0130 9.0750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
36.4380 17.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
49.2985 7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16 15 1 0 0 0 0
17 15 1 0 0 0 0
19 16 1 0 0 0 0
20 18 1 0 0 0 0
21 17 1 0 0 0 0
22 18 1 0 0 0 0
23 19 1 0 0 0 0
24 20 1 0 0 0 0
25 21 1 0 0 0 0
26 22 1 0 0 0 0
27 23 1 0 0 0 0
28 24 1 0 0 0 0
29 25 1 0 0 0 0
30 26 1 0 0 0 0
32 31 2 0 0 0 0
35 27 1 0 0 0 0
36 28 1 0 0 0 0
37 31 1 0 0 0 0
38 32 1 0 0 0 0
39 33 2 0 0 0 0
40 34 2 0 0 0 0
41 33 1 0 0 0 0
42 34 1 0 0 0 0
43 29 1 0 0 0 0
44 30 1 0 0 0 0
47 45 2 0 0 0 0
48 46 2 0 0 0 0
55 1 1 0 0 0 0
55 2 1 0 0 0 0
55 35 1 0 0 0 0
56 3 1 0 0 0 0
56 4 1 0 0 0 0
56 36 1 0 0 0 0
57 5 1 0 0 0 0
57 37 2 0 0 0 0
57 39 1 0 0 0 0
58 6 1 0 0 0 0
58 38 2 0 0 0 0
58 40 1 0 0 0 0
59 7 1 0 0 0 0
59 41 2 0 0 0 0
59 45 1 0 0 0 0
60 8 1 0 0 0 0
60 42 2 0 0 0 0
60 46 1 0 0 0 0
61 9 1 0 0 0 0
61 49 1 0 0 0 0
62 10 1 0 0 0 0
62 50 1 0 0 0 0
63 49 1 0 0 0 0
63 51 1 0 0 0 0
64 50 1 0 0 0 0
64 52 1 0 0 0 0
65 47 1 0 0 0 0
65 61 2 0 0 0 0
66 48 1 0 0 0 0
66 62 2 0 0 0 0
67 53 1 0 0 0 0
68 54 1 0 0 0 0
69 43 1 0 0 0 0
70 44 1 0 0 0 0
71 67 1 0 0 0 0
72 68 1 0 0 0 0
73 71 1 0 0 0 0
74 72 1 0 0 0 0
75 73 1 0 0 0 0
76 74 1 0 0 0 0
77 75 1 0 0 0 0
78 76 1 0 0 0 0
79 11 1 0 0 0 0
79 12 1 0 0 0 0
79 51 1 0 0 0 0
79 65 1 0 0 0 0
80 13 1 0 0 0 0
80 14 1 0 0 0 0
80 52 1 0 0 0 0
80 66 1 0 0 0 0
81 69 2 0 0 0 0
82 70 2 0 0 0 0
83 71 1 0 0 0 0
84 72 1 0 0 0 0
85 73 1 0 0 0 0
86 74 1 0 0 0 0
87 75 1 0 0 0 0
88 76 1 0 0 0 0
89 53 1 0 0 0 0
89 69 1 0 0 0 0
90 54 1 0 0 0 0
90 70 1 0 0 0 0
63 91 1 1 0 0 0
91 77 1 0 0 0 0
64 92 1 1 0 0 0
92 78 1 0 0 0 0
93 67 1 0 0 0 0
93 77 1 0 0 0 0
94 68 1 0 0 0 0
94 78 1 0 0 0 0
95 31 1 0 0 0 0
96 32 1 0 0 0 0
97 33 1 0 0 0 0
98 34 1 0 0 0 0
99 37 1 0 0 0 0
100 38 1 0 0 0 0
101 39 1 0 0 0 0
102 40 1 0 0 0 0
103 41 1 0 0 0 0
104 42 1 0 0 0 0
105 45 1 0 0 0 0
106 46 1 0 0 0 0
107 47 1 0 0 0 0
108 48 1 0 0 0 0
63109 1 6 0 0 0
64110 1 6 0 0 0
111 67 1 0 0 0 0
112 68 1 0 0 0 0
113 71 1 0 0 0 0
114 72 1 0 0 0 0
115 73 1 0 0 0 0
116 74 1 0 0 0 0
117 75 1 0 0 0 0
118 76 1 0 0 0 0
119 77 1 0 0 0 0
120 78 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0014129
> <DATABASE_NAME>
MIME
> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C80H128O14/c1-55(2)35-27-23-19-16-15-17-21-25-29-43-69(81)89-53-67-71(83)73(85)75(87)77(93-67)91-63-49-61(9)65(79(11,12)51-63)47-45-59(7)41-33-39-57(5)37-31-32-38-58(6)40-34-42-60(8)46-48-66-62(10)50-64(52-80(66,13)14)92-78-76(88)74(86)72(84)68(94-78)54-90-70(82)44-30-26-22-18-20-24-28-36-56(3)4/h31-34,37-42,45-48,55-56,63-64,67-68,71-78,83-88H,15-30,35-36,43-44,49-54H2,1-14H3/b32-31+,39-33+,40-34+,47-45+,48-46+,57-37+,58-38+,59-41+,60-42+/t63-,64-,67?,68?,71?,72?,73?,74?,75?,76?,77?,78?/m1/s1
> <INCHI_KEY>
NNYPEIWREFPFHY-MSDQDUGSSA-N
> <FORMULA>
C80H128O14
> <MOLECULAR_WEIGHT>
1313.89
> <EXACT_MASS>
1312.930408802
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
222
> <JCHEM_AVERAGE_POLARIZABILITY>
163.2252833215485
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(3,4,5-trihydroxy-6-{[(11-methyldodecanoyl)oxy]methyl}oxan-2-yl)oxy]cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate
> <ALOGPS_LOGP>
9.05
> <JCHEM_LOGP>
16.557706762
> <ALOGPS_LOGS>
-6.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.434454018776425
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91113607783061
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850981042167
> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995
> <JCHEM_REFRACTIVITY>
388.45140000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.14e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(3,4,5-trihydroxy-6-{[(11-methyldodecanoyl)oxy]methyl}oxan-2-yl)oxy]cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x00007f2ad0c259f0>HEADER PROTEIN 15-MAY-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-MAY-21 0 HETATM 1 C UNK 0 42.678 33.880 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 44.011 36.190 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 114.696 13.860 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 113.363 11.550 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 80.021 27.720 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 80.021 20.020 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 77.353 32.340 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 82.688 15.400 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 70.685 30.030 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 89.357 17.710 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 72.545 35.327 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 73.535 33.613 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 87.496 12.413 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 86.506 14.127 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 52.013 34.650 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 50.680 33.880 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 53.347 33.880 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 106.694 13.860 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 49.346 34.650 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 108.028 13.090 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 54.681 34.650 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 105.361 13.090 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 48.012 33.880 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 109.362 13.860 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 56.015 33.880 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 104.027 13.860 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 46.679 34.650 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 110.695 13.090 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 57.348 34.650 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 102.693 13.090 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 80.021 24.640 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 80.021 23.100 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 77.353 29.260 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 82.688 18.480 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 45.345 33.880 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 112.029 13.860 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 78.687 25.410 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 81.354 22.330 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 77.353 27.720 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 82.688 20.020 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 76.020 30.030 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 84.022 17.710 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 58.682 33.880 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 101.360 13.860 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 74.686 32.340 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 85.355 15.400 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 73.352 31.570 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 86.689 16.170 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 69.351 32.340 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 90.690 15.400 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 70.685 34.650 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 89.357 13.090 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 62.683 34.650 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 97.359 13.090 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 44.011 34.650 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 113.363 13.090 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 78.687 26.950 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 81.354 20.790 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 76.020 31.570 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 84.022 16.170 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 70.685 31.570 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 89.357 16.170 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 69.351 33.880 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 90.690 13.860 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 72.019 32.340 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 88.023 15.400 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 64.017 33.880 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 96.025 13.860 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 60.016 34.650 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 100.026 13.090 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 64.017 32.340 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 96.025 15.400 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 65.350 31.570 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 94.691 16.170 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 66.684 32.340 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 93.358 15.400 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 66.684 33.880 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 93.358 13.860 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 72.019 33.880 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 88.023 13.860 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 60.016 36.190 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 100.026 11.550 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 62.683 31.570 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 97.359 16.170 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 65.350 30.030 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 94.691 17.710 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 68.018 31.570 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 92.024 16.170 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 61.349 33.880 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 98.692 13.860 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 68.018 34.650 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 92.024 13.090 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 65.350 34.650 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 94.691 13.090 0.000 0.00 0.00 O+0 HETATM 95 H UNK 0 81.354 25.410 0.000 0.00 0.00 H+0 HETATM 96 H UNK 0 78.687 22.330 0.000 0.00 0.00 H+0 HETATM 97 H UNK 0 78.687 30.030 0.000 0.00 0.00 H+0 HETATM 98 H UNK 0 81.354 17.710 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 77.353 24.640 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 82.688 23.100 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 76.020 26.950 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 84.022 20.790 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 74.686 29.260 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 85.355 18.480 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 75.654 33.538 0.000 0.00 0.00 H+0 HETATM 106 H UNK 0 84.388 14.202 0.000 0.00 0.00 H+0 HETATM 107 H UNK 0 73.352 30.030 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 86.689 17.710 0.000 0.00 0.00 H+0 HETATM 109 H UNK 0 69.351 35.420 0.000 0.00 0.00 H+0 HETATM 110 H UNK 0 90.690 12.320 0.000 0.00 0.00 H+0 HETATM 111 H UNK 0 62.683 33.110 0.000 0.00 0.00 H+0 HETATM 112 H UNK 0 97.359 14.630 0.000 0.00 0.00 H+0 HETATM 113 H UNK 0 64.017 30.800 0.000 0.00 0.00 H+0 HETATM 114 H UNK 0 96.025 16.940 0.000 0.00 0.00 H+0 HETATM 115 H UNK 0 65.350 33.110 0.000 0.00 0.00 H+0 HETATM 116 H UNK 0 94.691 14.630 0.000 0.00 0.00 H+0 HETATM 117 H UNK 0 66.684 30.800 0.000 0.00 0.00 H+0 HETATM 118 H UNK 0 93.358 16.940 0.000 0.00 0.00 H+0 HETATM 119 H UNK 0 68.018 33.110 0.000 0.00 0.00 H+0 HETATM 120 H UNK 0 92.024 14.630 0.000 0.00 0.00 H+0 CONECT 1 55 CONECT 2 55 CONECT 3 56 CONECT 4 56 CONECT 5 57 CONECT 6 58 CONECT 7 59 CONECT 8 60 CONECT 9 61 CONECT 10 62 CONECT 11 79 CONECT 12 79 CONECT 13 80 CONECT 14 80 CONECT 15 16 17 CONECT 16 15 19 CONECT 17 15 21 CONECT 18 20 22 CONECT 19 16 23 CONECT 20 18 24 CONECT 21 17 25 CONECT 22 18 26 CONECT 23 19 27 CONECT 24 20 28 CONECT 25 21 29 CONECT 26 22 30 CONECT 27 23 35 CONECT 28 24 36 CONECT 29 25 43 CONECT 30 26 44 CONECT 31 32 37 95 CONECT 32 31 38 96 CONECT 33 39 41 97 CONECT 34 40 42 98 CONECT 35 27 55 CONECT 36 28 56 CONECT 37 31 57 99 CONECT 38 32 58 100 CONECT 39 33 57 101 CONECT 40 34 58 102 CONECT 41 33 59 103 CONECT 42 34 60 104 CONECT 43 29 69 CONECT 44 30 70 CONECT 45 47 59 105 CONECT 46 48 60 106 CONECT 47 45 65 107 CONECT 48 46 66 108 CONECT 49 61 63 CONECT 50 62 64 CONECT 51 63 79 CONECT 52 64 80 CONECT 53 67 89 CONECT 54 68 90 CONECT 55 1 2 35 CONECT 56 3 4 36 CONECT 57 5 37 39 CONECT 58 6 38 40 CONECT 59 7 41 45 CONECT 60 8 42 46 CONECT 61 9 49 65 CONECT 62 10 50 66 CONECT 63 49 51 91 109 CONECT 64 50 52 92 110 CONECT 65 47 61 79 CONECT 66 48 62 80 CONECT 67 53 71 93 111 CONECT 68 54 72 94 112 CONECT 69 43 81 89 CONECT 70 44 82 90 CONECT 71 67 73 83 113 CONECT 72 68 74 84 114 CONECT 73 71 75 85 115 CONECT 74 72 76 86 116 CONECT 75 73 77 87 117 CONECT 76 74 78 88 118 CONECT 77 75 91 93 119 CONECT 78 76 92 94 120 CONECT 79 11 12 51 65 CONECT 80 13 14 52 66 CONECT 81 69 CONECT 82 70 CONECT 83 71 CONECT 84 72 CONECT 85 73 CONECT 86 74 CONECT 87 75 CONECT 88 76 CONECT 89 53 69 CONECT 90 54 70 CONECT 91 63 77 CONECT 92 64 78 CONECT 93 67 77 CONECT 94 68 78 CONECT 95 31 CONECT 96 32 CONECT 97 33 CONECT 98 34 CONECT 99 37 CONECT 100 38 CONECT 101 39 CONECT 102 40 CONECT 103 41 CONECT 104 42 CONECT 105 45 CONECT 106 46 CONECT 107 47 CONECT 108 48 CONECT 109 63 CONECT 110 64 CONECT 111 67 CONECT 112 68 CONECT 113 71 CONECT 114 72 CONECT 115 73 CONECT 116 74 CONECT 117 75 CONECT 118 76 CONECT 119 77 CONECT 120 78 MASTER 0 0 0 0 0 0 0 0 120 0 246 0 END SMILES for #<Metabolite:0x00007f2ad0c259f0>[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O INCHI for #<Metabolite:0x00007f2ad0c259f0>InChI=1S/C80H128O14/c1-55(2)35-27-23-19-16-15-17-21-25-29-43-69(81)89-53-67-71(83)73(85)75(87)77(93-67)91-63-49-61(9)65(79(11,12)51-63)47-45-59(7)41-33-39-57(5)37-31-32-38-58(6)40-34-42-60(8)46-48-66-62(10)50-64(52-80(66,13)14)92-78-76(88)74(86)72(84)68(94-78)54-90-70(82)44-30-26-22-18-20-24-28-36-56(3)4/h31-34,37-42,45-48,55-56,63-64,67-68,71-78,83-88H,15-30,35-36,43-44,49-54H2,1-14H3/b32-31+,39-33+,40-34+,47-45+,48-46+,57-37+,58-38+,59-41+,60-42+/t63-,64-,67?,68?,71?,72?,73?,74?,75?,76?,77?,78?/m1/s1 3D Structure for #<Metabolite:0x00007f2ad0c259f0> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C80H128O14 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1313.89 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1312.930408802 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(3,4,5-trihydroxy-6-{[(11-methyldodecanoyl)oxy]methyl}oxan-2-yl)oxy]cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3,4,5-trihydroxy-6-{[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(3,4,5-trihydroxy-6-{[(11-methyldodecanoyl)oxy]methyl}oxan-2-yl)oxy]cyclohex-1-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-yl]oxy}oxan-2-yl)methyl 13-methyltetradecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@]([H])(CC1(C)C)OC1([H])OC([H])(COC(=O)CCCCCCCCCCCC(C)C)C([H])(O)C([H])(O)C1([H])O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C80H128O14/c1-55(2)35-27-23-19-16-15-17-21-25-29-43-69(81)89-53-67-71(83)73(85)75(87)77(93-67)91-63-49-61(9)65(79(11,12)51-63)47-45-59(7)41-33-39-57(5)37-31-32-38-58(6)40-34-42-60(8)46-48-66-62(10)50-64(52-80(66,13)14)92-78-76(88)74(86)72(84)68(94-78)54-90-70(82)44-30-26-22-18-20-24-28-36-56(3)4/h31-34,37-42,45-48,55-56,63-64,67-68,71-78,83-88H,15-30,35-36,43-44,49-54H2,1-14H3/b32-31+,39-33+,40-34+,47-45+,48-46+,57-37+,58-38+,59-41+,60-42+/t63-,64-,67?,68?,71?,72?,73?,74?,75?,76?,77?,78?/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NNYPEIWREFPFHY-MSDQDUGSSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Tetraterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Xanthophylls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Microbial Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways | This table shows at most 5 pathways. For the full list of associated pathways: See All Associated Bacterial Pathways
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions This table shows at most 20 reactions. For the full list of associated reactions: See All Associated Reactions
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Other Exposures |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445245 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586951 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CMMC Knowledgebase | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
