Showing metabocard for CL(10:0/10:0/10:0/10:0) (MMDBc0056467)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2022-07-07 21:49:45 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 20:56:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0056467 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(10:0/10:0/10:0/10:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(10:0/10:0/10:0/10:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(10:0/10:0/10:0/10:0) contains one decanoyl chain at the C1 position, one decanoyl chain at the C2 position, one decanoyl chain at the C3 position, and one decanoyl chain at the C4 position. While the theoretical charge of cardiolipins is -2, under normal physiological conditions (pH near 7), the molecule may carry only one negative charge. In prokaryotes such as E. coli, the enzyme known as diphosphatidylglycerol synthase catalyses the transfer of the phosphatidyl moiety of one phosphatidylglycerol to the free 3'-hydroxyl group of another, with the elimination of one molecule of glycerol. In E. coli, which acylates its glycerophospholipids with acyl chains ranging in length from 12 to 19 carbons and possibly containing an unsaturation, or a cyclopropane group more than 100 possible CL molecular species are theoretically possible. E. coli membranes consist of ~5% cardiolipin (CL), 20-25% phosphatidylglycerol (PG), and 70-80% phosphatidylethanolamine (PE) as well as smaller amounts of phosphatidylserine (PS). CL is distributed between the two leaflets of the bilayers and is located preferentially at the poles and septa in E. coli and other rod-shaped bacteria. It is known that the polar positioning of the proline transporter ProP and the mechanosensitive ion channel MscS in E. coli is dependent on CL. It is believed that cell shape may influence the localization of CL and the localization of certain membrane proteins. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00005634c2a4c4a8>CL(10:0/10:0/10:0/10:0) Mrv1652308101900082D 71 70 0 0 1 0 999 V2000 28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3984 -7.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9258 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4528 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2253 -7.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5639 -7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.6598 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6987 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.7374 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6210 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7762 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8926 -6.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4795 -6.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.8473 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 29.9759 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8473 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9410 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9798 -9.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 23.0186 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9022 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.0574 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.1458 -10.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7327 -10.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27.1285 -9.3528 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 27.1285 -8.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 -10.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6347 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1782 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1782 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4641 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7500 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0358 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3217 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6076 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8935 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1794 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4653 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7512 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3430 -8.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6288 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9147 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9159 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4314 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4314 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7173 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0032 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2890 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5749 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8608 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1467 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4326 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7185 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0044 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 1 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 9 8 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 1 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 12 10 1 0 0 0 0 12 28 1 0 0 0 0 13 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 5 1 0 0 0 0 15 11 1 0 0 0 0 19 18 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 1 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 22 50 1 0 0 0 0 23 61 1 0 0 0 0 25 4 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 21 1 0 0 0 0 28 29 2 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 39 40 2 0 0 0 0 39 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 50 51 2 0 0 0 0 50 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 61 62 2 0 0 0 0 61 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 M END 3D MOL for #<Metabolite:0x00005634c2a4c4a8>HMDB0124560
RDKit 3D
CL(10:0/10:0/10:0/10:0)
162161 0 0 0 0 0 0 0 0999 V2000
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46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
14 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
1 69 1 0
1 70 1 0
1 71 1 0
2 72 1 0
2 73 1 0
3 74 1 0
3 75 1 0
4 76 1 0
4 77 1 0
5 78 1 0
5 79 1 0
6 80 1 0
6 81 1 0
7 82 1 0
7 83 1 0
8 84 1 0
8 85 1 0
9 86 1 0
9 87 1 0
13 88 1 0
13 89 1 0
14 90 1 6
15 91 1 0
15 92 1 0
19 93 1 0
21 94 1 0
21 95 1 0
22 96 1 0
23 97 1 0
24 98 1 0
24 99 1 0
28100 1 0
30101 1 0
30102 1 0
31103 1 6
32104 1 0
32105 1 0
36106 1 0
36107 1 0
37108 1 0
37109 1 0
38110 1 0
38111 1 0
39112 1 0
39113 1 0
40114 1 0
40115 1 0
41116 1 0
41117 1 0
42118 1 0
42119 1 0
43120 1 0
43121 1 0
44122 1 0
44123 1 0
44124 1 0
48125 1 0
48126 1 0
49127 1 0
49128 1 0
50129 1 0
50130 1 0
51131 1 0
51132 1 0
52133 1 0
52134 1 0
53135 1 0
53136 1 0
54137 1 0
54138 1 0
55139 1 0
55140 1 0
56141 1 0
56142 1 0
56143 1 0
60144 1 0
60145 1 0
61146 1 0
61147 1 0
62148 1 0
62149 1 0
63150 1 0
63151 1 0
64152 1 0
64153 1 0
65154 1 0
65155 1 0
66156 1 0
66157 1 0
67158 1 0
67159 1 0
68160 1 0
68161 1 0
68162 1 0
M END
3D SDF for #<Metabolite:0x00005634c2a4c4a8>
CL(10:0/10:0/10:0/10:0)
Mrv1652308101900082D
71 70 0 0 1 0 999 V2000
28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3984 -7.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.9258 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4528 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.3440 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2253 -7.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5639 -7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6598 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6987 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7374 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6210 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7762 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8926 -6.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4795 -6.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.9759 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9410 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9798 -9.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0186 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9022 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0574 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1458 -10.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7327 -10.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1285 -9.3528 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.1285 -8.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.7090 -10.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0617 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6347 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1782 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1782 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4641 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7500 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0358 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3217 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6076 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8935 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1794 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4653 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7512 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3430 -8.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6288 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9147 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9159 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7173 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0032 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2890 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5749 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8608 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1467 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4326 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7185 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0044 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
9 8 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 1 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
12 28 1 0 0 0 0
13 39 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 5 1 0 0 0 0
15 11 1 0 0 0 0
19 18 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 1 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
22 50 1 0 0 0 0
23 61 1 0 0 0 0
25 4 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 21 1 0 0 0 0
28 29 2 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
39 40 2 0 0 0 0
39 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
50 51 2 0 0 0 0
50 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
61 62 2 0 0 0 0
61 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
M END
> <DATABASE_ID>
MMDBc0056467
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C49H94O17P2/c1-5-9-13-17-21-25-29-33-46(51)59-39-44(65-48(53)35-31-27-23-19-15-11-7-3)41-63-67(55,56)61-37-43(50)38-62-68(57,58)64-42-45(66-49(54)36-32-28-24-20-16-12-8-4)40-60-47(52)34-30-26-22-18-14-10-6-2/h43-45,50H,5-42H2,1-4H3,(H,55,56)(H,57,58)/t44-,45-/m1/s1
> <INCHI_KEY>
CPAOCZJKWGUOKZ-GSFSDPDBSA-N
> <FORMULA>
C49H94O17P2
> <MOLECULAR_WEIGHT>
1017.222
> <EXACT_MASS>
1016.596625563
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
162
> <JCHEM_AVERAGE_POLARIZABILITY>
112.87731864436257
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2,3-bis(decanoyloxy)propoxy][3-({[(2R)-2,3-bis(decanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
6.91
> <JCHEM_LOGP>
13.043469101333333
> <ALOGPS_LOGS>
-5.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.191804358217231
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.589737614322373
> <JCHEM_PKA_STRONGEST_BASIC>
-3.4105029523385797
> <JCHEM_POLAR_SURFACE_AREA>
236.94999999999996
> <JCHEM_REFRACTIVITY>
259.6777000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
54
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.57e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(decanoyloxy)propoxy(3-{[(2R)-2,3-bis(decanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x00005634c2a4c4a8>HMDB0124560
RDKit 3D
CL(10:0/10:0/10:0/10:0)
162161 0 0 0 0 0 0 0 0999 V2000
5.1748 3.3567 3.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 2.6144 1.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 1.6319 2.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9546 0.8937 1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3157 1.7403 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8235 0.8298 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1457 1.6081 -2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6819 0.6951 -3.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0092 1.4170 -4.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3965 0.3759 -5.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3251 0.5965 -6.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8391 -0.8651 -4.8955 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2002 -1.9305 -5.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6415 -3.1390 -4.9236 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0228 -3.0620 -4.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4650 -4.2198 -3.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0484 -4.1608 -3.2523 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.3232 -5.3805 -2.3923 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0787 -4.3335 -4.6116 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4441 -2.8100 -2.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7839 -2.4981 -2.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1449 -1.2885 -1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5205 -1.0258 -1.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8019 -1.3739 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1071 -0.1625 0.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7494 -0.1240 2.1160 P 0 0 0 0 0 5 0 0 0 0 0 0
-8.0021 0.3382 2.8327 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3335 -1.6377 2.7088 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5601 1.0208 2.3562 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5545 1.6371 3.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4337 2.6555 3.5981 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5967 3.6339 2.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5255 2.7970 1.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6031 3.1918 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7603 4.4084 -0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 2.1508 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4593 1.1598 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2057 0.0064 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1439 -0.8785 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 -1.3658 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5009 -2.2413 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 -3.4906 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1110 -4.2206 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2885 -5.5045 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3888 3.3534 4.8257 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 3.3320 5.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2353 2.6698 5.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0664 4.0221 6.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6055 4.1145 7.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8120 4.9247 6.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3667 6.3192 6.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7283 7.2326 5.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7259 7.4875 5.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1363 8.4665 4.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6162 8.7719 4.3453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 7.5528 4.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6112 -3.3819 -4.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3207 -4.3696 -4.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -5.2177 -4.9266 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 -4.4740 -2.9565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5649 -3.6560 -3.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6622 -3.6709 -2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8302 -2.8433 -2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9223 -2.8219 -1.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0980 -1.9761 -2.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1805 -1.9357 -1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7334 -3.3017 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8026 -3.0812 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2380 3.0387 3.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1359 4.4573 2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5607 3.1745 4.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1568 3.3662 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3737 2.0232 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0075 0.9338 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7303 2.1425 3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1732 0.1827 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7596 0.2399 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4474 2.2493 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0604 2.4681 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0482 0.1856 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 0.2450 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 2.3773 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 2.1422 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 -0.0692 -2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 0.2476 -3.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8602 2.0250 -3.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7175 2.0830 -4.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3564 -2.2297 -6.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0731 -1.6504 -6.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6229 -3.9949 -5.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 -2.7755 -5.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1473 -2.2458 -3.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6028 -4.9696 -5.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4343 -3.3458 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0657 -2.2843 -3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6667 -0.3633 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0721 -1.8025 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8159 -1.7749 0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5224 -2.1140 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3700 -1.8372 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5062 2.1180 3.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3087 0.9273 4.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4799 2.1131 3.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8124 4.3868 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6009 4.1011 2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2769 2.5946 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4775 1.6389 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8125 0.8237 0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 1.7511 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8054 0.3715 -2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 -0.5307 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8982 -1.7347 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2858 -0.1803 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4880 -1.9794 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7406 -0.5600 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5815 -1.6192 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7744 -2.5409 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7643 -3.2077 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0628 -4.1770 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7672 -3.5087 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 -4.3482 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0655 -6.3866 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 -5.5162 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2376 -5.5909 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6211 4.9528 6.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5407 3.3323 7.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 3.0818 7.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5439 4.5544 8.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2268 5.0091 6.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 4.3944 5.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4430 6.2427 5.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2685 6.7261 7.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 8.2292 5.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 6.9175 4.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0182 7.9648 6.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3684 6.5990 5.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 9.3653 4.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9545 7.9135 3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9100 9.3113 5.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 9.4669 3.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4171 7.7821 3.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 7.1134 5.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9513 6.7967 3.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 -5.5291 -2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9917 -4.1492 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9727 -4.1699 -4.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -2.6314 -3.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2522 -3.3294 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 -4.7082 -2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5500 -1.8315 -3.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2514 -3.3620 -3.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5588 -2.4489 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3205 -3.8512 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8143 -0.9355 -2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5693 -2.3929 -3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8716 -1.4413 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0324 -1.3411 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2658 -3.7179 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9801 -3.9785 -0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8345 -3.0723 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8178 -3.9253 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6789 -2.1373 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
17 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
26 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
31 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
14 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
1 69 1 0
1 70 1 0
1 71 1 0
2 72 1 0
2 73 1 0
3 74 1 0
3 75 1 0
4 76 1 0
4 77 1 0
5 78 1 0
5 79 1 0
6 80 1 0
6 81 1 0
7 82 1 0
7 83 1 0
8 84 1 0
8 85 1 0
9 86 1 0
9 87 1 0
13 88 1 0
13 89 1 0
14 90 1 6
15 91 1 0
15 92 1 0
19 93 1 0
21 94 1 0
21 95 1 0
22 96 1 0
23 97 1 0
24 98 1 0
24 99 1 0
28100 1 0
30101 1 0
30102 1 0
31103 1 6
32104 1 0
32105 1 0
36106 1 0
36107 1 0
37108 1 0
37109 1 0
38110 1 0
38111 1 0
39112 1 0
39113 1 0
40114 1 0
40115 1 0
41116 1 0
41117 1 0
42118 1 0
42119 1 0
43120 1 0
43121 1 0
44122 1 0
44123 1 0
44124 1 0
48125 1 0
48126 1 0
49127 1 0
49128 1 0
50129 1 0
50130 1 0
51131 1 0
51132 1 0
52133 1 0
52134 1 0
53135 1 0
53136 1 0
54137 1 0
54138 1 0
55139 1 0
55140 1 0
56141 1 0
56142 1 0
56143 1 0
60144 1 0
60145 1 0
61146 1 0
61147 1 0
62148 1 0
62149 1 0
63150 1 0
63151 1 0
64152 1 0
64153 1 0
65154 1 0
65155 1 0
66156 1 0
66157 1 0
67158 1 0
67159 1 0
68160 1 0
68161 1 0
68162 1 0
M END
PDB for #<Metabolite:0x00005634c2a4c4a8>HEADER PROTEIN 10-AUG-19 NONE TITLE NULL COMPND MOLECULE: CL(10:0/10:0/10:0/10:0) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 10-AUG-19 0 HETATM 1 C UNK 0 54.096 -16.519 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 53.010 -14.755 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 53.995 -12.932 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 53.112 -18.342 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 52.909 -11.168 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 54.554 -14.223 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 51.453 -14.080 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 49.765 -8.809 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 47.971 -9.845 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 46.177 -8.809 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 51.559 -9.845 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 44.382 -9.845 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 46.466 -11.369 0.000 0.00 0.00 O+0 HETATM 14 H UNK 0 49.428 -11.448 0.000 0.00 0.00 H+0 HETATM 15 P UNK 0 53.848 -9.088 0.000 0.00 0.00 P+0 HETATM 16 O UNK 0 55.955 -9.688 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 53.848 -6.668 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 46.557 -17.306 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 44.762 -18.342 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 42.968 -17.306 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 48.351 -18.342 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 41.174 -18.342 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 43.206 -19.918 0.000 0.00 0.00 O+0 HETATM 24 H UNK 0 46.168 -19.997 0.000 0.00 0.00 H+0 HETATM 25 P UNK 0 50.640 -17.459 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 50.640 -15.919 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 49.857 -19.431 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 43.049 -9.075 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 43.049 -7.635 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 41.716 -9.846 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 40.382 -9.075 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 39.049 -9.846 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 37.716 -9.075 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 36.384 -9.846 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 35.050 -9.075 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.717 -9.846 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.384 -9.075 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.051 -9.846 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 45.133 -13.578 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 6 7 3 CONECT 3 2 5 CONECT 4 1 25 CONECT 5 3 15 CONECT 6 2 CONECT 7 2 CONECT 8 9 11 CONECT 9 8 13 14 10 CONECT 10 9 12 CONECT 11 8 15 CONECT 12 10 28 CONECT 13 9 39 CONECT 14 9 CONECT 15 16 17 5 11 CONECT 16 15 CONECT 17 15 CONECT 18 19 21 CONECT 19 18 23 24 20 CONECT 20 19 22 CONECT 21 18 25 CONECT 22 20 50 CONECT 23 19 61 CONECT 24 19 CONECT 25 4 26 27 21 CONECT 26 25 CONECT 27 25 CONECT 28 12 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 CONECT 39 13 40 41 CONECT 40 39 CONECT 41 39 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 CONECT 50 22 51 52 CONECT 51 50 CONECT 52 50 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 CONECT 59 58 60 CONECT 60 59 CONECT 61 23 62 63 CONECT 62 61 CONECT 63 61 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 MASTER 0 0 0 0 0 0 0 0 71 0 140 0 END 3D PDB for #<Metabolite:0x00005634c2a4c4a8>COMPND HMDB0124560 HETATM 1 C1 UNL 1 5.175 3.357 3.149 1.00 0.00 C HETATM 2 C2 UNL 1 4.599 2.614 1.968 1.00 0.00 C HETATM 3 C3 UNL 1 3.510 1.632 2.402 1.00 0.00 C HETATM 4 C4 UNL 1 2.955 0.894 1.241 1.00 0.00 C HETATM 5 C5 UNL 1 2.316 1.740 0.178 1.00 0.00 C HETATM 6 C6 UNL 1 1.823 0.830 -0.930 1.00 0.00 C HETATM 7 C7 UNL 1 1.146 1.608 -2.052 1.00 0.00 C HETATM 8 C8 UNL 1 0.682 0.695 -3.134 1.00 0.00 C HETATM 9 C9 UNL 1 -0.009 1.417 -4.288 1.00 0.00 C HETATM 10 C10 UNL 1 -0.396 0.376 -5.312 1.00 0.00 C HETATM 11 O1 UNL 1 -0.325 0.596 -6.545 1.00 0.00 O HETATM 12 O2 UNL 1 -0.839 -0.865 -4.895 1.00 0.00 O HETATM 13 C11 UNL 1 -1.200 -1.931 -5.750 1.00 0.00 C HETATM 14 C12 UNL 1 -1.642 -3.139 -4.924 1.00 0.00 C HETATM 15 C13 UNL 1 -3.023 -3.062 -4.408 1.00 0.00 C HETATM 16 O3 UNL 1 -3.465 -4.220 -3.795 1.00 0.00 O HETATM 17 P1 UNL 1 -5.048 -4.161 -3.252 1.00 0.00 P HETATM 18 O4 UNL 1 -5.323 -5.380 -2.392 1.00 0.00 O HETATM 19 O5 UNL 1 -6.079 -4.333 -4.612 1.00 0.00 O HETATM 20 O6 UNL 1 -5.444 -2.810 -2.371 1.00 0.00 O HETATM 21 C14 UNL 1 -6.784 -2.498 -2.385 1.00 0.00 C HETATM 22 C15 UNL 1 -7.145 -1.289 -1.593 1.00 0.00 C HETATM 23 O7 UNL 1 -8.520 -1.026 -1.662 1.00 0.00 O HETATM 24 C16 UNL 1 -6.802 -1.374 -0.123 1.00 0.00 C HETATM 25 O8 UNL 1 -7.107 -0.162 0.462 1.00 0.00 O HETATM 26 P2 UNL 1 -6.749 -0.124 2.116 1.00 0.00 P HETATM 27 O9 UNL 1 -8.002 0.338 2.833 1.00 0.00 O HETATM 28 O10 UNL 1 -6.334 -1.638 2.709 1.00 0.00 O HETATM 29 O11 UNL 1 -5.560 1.021 2.356 1.00 0.00 O HETATM 30 C17 UNL 1 -5.554 1.637 3.578 1.00 0.00 C HETATM 31 C18 UNL 1 -4.434 2.655 3.598 1.00 0.00 C HETATM 32 C19 UNL 1 -4.597 3.634 2.405 1.00 0.00 C HETATM 33 O12 UNL 1 -4.525 2.797 1.269 1.00 0.00 O HETATM 34 C20 UNL 1 -4.603 3.192 -0.047 1.00 0.00 C HETATM 35 O13 UNL 1 -4.760 4.408 -0.285 1.00 0.00 O HETATM 36 C21 UNL 1 -4.495 2.151 -1.150 1.00 0.00 C HETATM 37 C22 UNL 1 -3.459 1.160 -0.651 1.00 0.00 C HETATM 38 C23 UNL 1 -3.206 0.006 -1.547 1.00 0.00 C HETATM 39 C24 UNL 1 -2.144 -0.878 -0.878 1.00 0.00 C HETATM 40 C25 UNL 1 -2.564 -1.366 0.468 1.00 0.00 C HETATM 41 C26 UNL 1 -1.501 -2.241 1.077 1.00 0.00 C HETATM 42 C27 UNL 1 -1.201 -3.491 0.294 1.00 0.00 C HETATM 43 C28 UNL 1 -0.111 -4.221 1.086 1.00 0.00 C HETATM 44 C29 UNL 1 0.288 -5.505 0.448 1.00 0.00 C HETATM 45 O14 UNL 1 -4.389 3.353 4.826 1.00 0.00 O HETATM 46 C30 UNL 1 -3.224 3.332 5.578 1.00 0.00 C HETATM 47 O15 UNL 1 -2.235 2.670 5.091 1.00 0.00 O HETATM 48 C31 UNL 1 -3.066 4.022 6.883 1.00 0.00 C HETATM 49 C32 UNL 1 -1.606 4.114 7.280 1.00 0.00 C HETATM 50 C33 UNL 1 -0.812 4.925 6.285 1.00 0.00 C HETATM 51 C34 UNL 1 -1.367 6.319 6.226 1.00 0.00 C HETATM 52 C35 UNL 1 -0.728 7.233 5.259 1.00 0.00 C HETATM 53 C36 UNL 1 0.726 7.487 5.399 1.00 0.00 C HETATM 54 C37 UNL 1 1.136 8.467 4.300 1.00 0.00 C HETATM 55 C38 UNL 1 2.616 8.772 4.345 1.00 0.00 C HETATM 56 C39 UNL 1 3.459 7.553 4.142 1.00 0.00 C HETATM 57 O16 UNL 1 -0.611 -3.382 -4.027 1.00 0.00 O HETATM 58 C40 UNL 1 0.321 -4.370 -4.024 1.00 0.00 C HETATM 59 O17 UNL 1 0.311 -5.218 -4.927 1.00 0.00 O HETATM 60 C41 UNL 1 1.373 -4.474 -2.956 1.00 0.00 C HETATM 61 C42 UNL 1 2.565 -3.656 -3.416 1.00 0.00 C HETATM 62 C43 UNL 1 3.662 -3.671 -2.368 1.00 0.00 C HETATM 63 C44 UNL 1 4.830 -2.843 -2.827 1.00 0.00 C HETATM 64 C45 UNL 1 5.922 -2.822 -1.779 1.00 0.00 C HETATM 65 C46 UNL 1 7.098 -1.976 -2.227 1.00 0.00 C HETATM 66 C47 UNL 1 8.180 -1.936 -1.179 1.00 0.00 C HETATM 67 C48 UNL 1 8.733 -3.302 -0.841 1.00 0.00 C HETATM 68 C49 UNL 1 9.803 -3.081 0.225 1.00 0.00 C HETATM 69 H1 UNL 1 6.238 3.039 3.351 1.00 0.00 H HETATM 70 H2 UNL 1 5.136 4.457 2.964 1.00 0.00 H HETATM 71 H3 UNL 1 4.561 3.175 4.054 1.00 0.00 H HETATM 72 H4 UNL 1 4.157 3.366 1.257 1.00 0.00 H HETATM 73 H5 UNL 1 5.374 2.023 1.475 1.00 0.00 H HETATM 74 H6 UNL 1 4.007 0.934 3.106 1.00 0.00 H HETATM 75 H7 UNL 1 2.730 2.142 3.019 1.00 0.00 H HETATM 76 H8 UNL 1 2.173 0.183 1.631 1.00 0.00 H HETATM 77 H9 UNL 1 3.760 0.240 0.824 1.00 0.00 H HETATM 78 H10 UNL 1 1.447 2.249 0.599 1.00 0.00 H HETATM 79 H11 UNL 1 3.060 2.468 -0.188 1.00 0.00 H HETATM 80 H12 UNL 1 1.048 0.186 -0.475 1.00 0.00 H HETATM 81 H13 UNL 1 2.671 0.245 -1.315 1.00 0.00 H HETATM 82 H14 UNL 1 1.850 2.377 -2.377 1.00 0.00 H HETATM 83 H15 UNL 1 0.248 2.142 -1.655 1.00 0.00 H HETATM 84 H16 UNL 1 0.021 -0.069 -2.713 1.00 0.00 H HETATM 85 H17 UNL 1 1.607 0.248 -3.598 1.00 0.00 H HETATM 86 H18 UNL 1 -0.860 2.025 -3.967 1.00 0.00 H HETATM 87 H19 UNL 1 0.718 2.083 -4.795 1.00 0.00 H HETATM 88 H20 UNL 1 -0.356 -2.230 -6.394 1.00 0.00 H HETATM 89 H21 UNL 1 -2.073 -1.650 -6.359 1.00 0.00 H HETATM 90 H22 UNL 1 -1.623 -3.995 -5.688 1.00 0.00 H HETATM 91 H23 UNL 1 -3.746 -2.775 -5.211 1.00 0.00 H HETATM 92 H24 UNL 1 -3.147 -2.246 -3.636 1.00 0.00 H HETATM 93 H25 UNL 1 -5.603 -4.970 -5.229 1.00 0.00 H HETATM 94 H26 UNL 1 -7.434 -3.346 -2.083 1.00 0.00 H HETATM 95 H27 UNL 1 -7.066 -2.284 -3.445 1.00 0.00 H HETATM 96 H28 UNL 1 -6.667 -0.363 -2.028 1.00 0.00 H HETATM 97 H29 UNL 1 -9.072 -1.802 -1.370 1.00 0.00 H HETATM 98 H30 UNL 1 -5.816 -1.775 0.082 1.00 0.00 H HETATM 99 H31 UNL 1 -7.522 -2.114 0.349 1.00 0.00 H HETATM 100 H32 UNL 1 -5.370 -1.837 2.594 1.00 0.00 H HETATM 101 H33 UNL 1 -6.506 2.118 3.854 1.00 0.00 H HETATM 102 H34 UNL 1 -5.309 0.927 4.415 1.00 0.00 H HETATM 103 H35 UNL 1 -3.480 2.113 3.481 1.00 0.00 H HETATM 104 H36 UNL 1 -3.812 4.387 2.443 1.00 0.00 H HETATM 105 H37 UNL 1 -5.601 4.101 2.533 1.00 0.00 H HETATM 106 H38 UNL 1 -4.277 2.595 -2.115 1.00 0.00 H HETATM 107 H39 UNL 1 -5.478 1.639 -1.183 1.00 0.00 H HETATM 108 H40 UNL 1 -3.813 0.824 0.323 1.00 0.00 H HETATM 109 H41 UNL 1 -2.501 1.751 -0.573 1.00 0.00 H HETATM 110 H42 UNL 1 -2.805 0.372 -2.538 1.00 0.00 H HETATM 111 H43 UNL 1 -4.125 -0.531 -1.769 1.00 0.00 H HETATM 112 H44 UNL 1 -1.898 -1.735 -1.511 1.00 0.00 H HETATM 113 H45 UNL 1 -1.286 -0.180 -0.711 1.00 0.00 H HETATM 114 H46 UNL 1 -3.488 -1.979 0.444 1.00 0.00 H HETATM 115 H47 UNL 1 -2.741 -0.560 1.216 1.00 0.00 H HETATM 116 H48 UNL 1 -0.582 -1.619 1.131 1.00 0.00 H HETATM 117 H49 UNL 1 -1.774 -2.541 2.112 1.00 0.00 H HETATM 118 H50 UNL 1 -0.764 -3.208 -0.665 1.00 0.00 H HETATM 119 H51 UNL 1 -2.063 -4.177 0.233 1.00 0.00 H HETATM 120 H52 UNL 1 0.767 -3.509 1.028 1.00 0.00 H HETATM 121 H53 UNL 1 -0.436 -4.348 2.158 1.00 0.00 H HETATM 122 H54 UNL 1 0.065 -6.387 1.086 1.00 0.00 H HETATM 123 H55 UNL 1 1.384 -5.516 0.259 1.00 0.00 H HETATM 124 H56 UNL 1 -0.238 -5.591 -0.518 1.00 0.00 H HETATM 125 H57 UNL 1 -3.621 4.953 6.941 1.00 0.00 H HETATM 126 H58 UNL 1 -3.541 3.332 7.643 1.00 0.00 H HETATM 127 H59 UNL 1 -1.214 3.082 7.343 1.00 0.00 H HETATM 128 H60 UNL 1 -1.544 4.554 8.290 1.00 0.00 H HETATM 129 H61 UNL 1 0.227 5.009 6.678 1.00 0.00 H HETATM 130 H62 UNL 1 -0.760 4.394 5.347 1.00 0.00 H HETATM 131 H63 UNL 1 -2.443 6.243 5.941 1.00 0.00 H HETATM 132 H64 UNL 1 -1.268 6.726 7.268 1.00 0.00 H HETATM 133 H65 UNL 1 -1.242 8.229 5.311 1.00 0.00 H HETATM 134 H66 UNL 1 -0.919 6.917 4.189 1.00 0.00 H HETATM 135 H67 UNL 1 1.018 7.965 6.351 1.00 0.00 H HETATM 136 H68 UNL 1 1.368 6.599 5.249 1.00 0.00 H HETATM 137 H69 UNL 1 0.517 9.365 4.268 1.00 0.00 H HETATM 138 H70 UNL 1 0.954 7.914 3.333 1.00 0.00 H HETATM 139 H71 UNL 1 2.910 9.311 5.258 1.00 0.00 H HETATM 140 H72 UNL 1 2.805 9.467 3.486 1.00 0.00 H HETATM 141 H73 UNL 1 4.417 7.782 3.583 1.00 0.00 H HETATM 142 H74 UNL 1 3.788 7.113 5.103 1.00 0.00 H HETATM 143 H75 UNL 1 2.951 6.797 3.479 1.00 0.00 H HETATM 144 H76 UNL 1 1.704 -5.529 -2.894 1.00 0.00 H HETATM 145 H77 UNL 1 0.992 -4.149 -1.982 1.00 0.00 H HETATM 146 H78 UNL 1 2.973 -4.170 -4.309 1.00 0.00 H HETATM 147 H79 UNL 1 2.294 -2.631 -3.715 1.00 0.00 H HETATM 148 H80 UNL 1 3.252 -3.329 -1.393 1.00 0.00 H HETATM 149 H81 UNL 1 4.018 -4.708 -2.233 1.00 0.00 H HETATM 150 H82 UNL 1 4.550 -1.832 -3.158 1.00 0.00 H HETATM 151 H83 UNL 1 5.251 -3.362 -3.724 1.00 0.00 H HETATM 152 H84 UNL 1 5.559 -2.449 -0.814 1.00 0.00 H HETATM 153 H85 UNL 1 6.320 -3.851 -1.634 1.00 0.00 H HETATM 154 H86 UNL 1 6.814 -0.935 -2.477 1.00 0.00 H HETATM 155 H87 UNL 1 7.569 -2.393 -3.155 1.00 0.00 H HETATM 156 H88 UNL 1 7.872 -1.441 -0.250 1.00 0.00 H HETATM 157 H89 UNL 1 9.032 -1.341 -1.594 1.00 0.00 H HETATM 158 H90 UNL 1 9.266 -3.718 -1.723 1.00 0.00 H HETATM 159 H91 UNL 1 7.980 -3.979 -0.422 1.00 0.00 H HETATM 160 H92 UNL 1 10.834 -3.072 -0.225 1.00 0.00 H HETATM 161 H93 UNL 1 9.818 -3.925 0.963 1.00 0.00 H HETATM 162 H94 UNL 1 9.679 -2.137 0.760 1.00 0.00 H CONECT 1 2 69 70 71 CONECT 2 3 72 73 CONECT 3 4 74 75 CONECT 4 5 76 77 CONECT 5 6 78 79 CONECT 6 7 80 81 CONECT 7 8 82 83 CONECT 8 9 84 85 CONECT 9 10 86 87 CONECT 10 11 11 12 CONECT 12 13 CONECT 13 14 88 89 CONECT 14 15 57 90 CONECT 15 16 91 92 CONECT 16 17 CONECT 17 18 18 19 20 CONECT 19 93 CONECT 20 21 CONECT 21 22 94 95 CONECT 22 23 24 96 CONECT 23 97 CONECT 24 25 98 99 CONECT 25 26 CONECT 26 27 27 28 29 CONECT 28 100 CONECT 29 30 CONECT 30 31 101 102 CONECT 31 32 45 103 CONECT 32 33 104 105 CONECT 33 34 CONECT 34 35 35 36 CONECT 36 37 106 107 CONECT 37 38 108 109 CONECT 38 39 110 111 CONECT 39 40 112 113 CONECT 40 41 114 115 CONECT 41 42 116 117 CONECT 42 43 118 119 CONECT 43 44 120 121 CONECT 44 122 123 124 CONECT 45 46 CONECT 46 47 47 48 CONECT 48 49 125 126 CONECT 49 50 127 128 CONECT 50 51 129 130 CONECT 51 52 131 132 CONECT 52 53 133 134 CONECT 53 54 135 136 CONECT 54 55 137 138 CONECT 55 56 139 140 CONECT 56 141 142 143 CONECT 57 58 CONECT 58 59 59 60 CONECT 60 61 144 145 CONECT 61 62 146 147 CONECT 62 63 148 149 CONECT 63 64 150 151 CONECT 64 65 152 153 CONECT 65 66 154 155 CONECT 66 67 156 157 CONECT 67 68 158 159 CONECT 68 160 161 162 END SMILES for #<Metabolite:0x00005634c2a4c4a8>[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC INCHI for #<Metabolite:0x00005634c2a4c4a8>InChI=1S/C49H94O17P2/c1-5-9-13-17-21-25-29-33-46(51)59-39-44(65-48(53)35-31-27-23-19-15-11-7-3)41-63-67(55,56)61-37-43(50)38-62-68(57,58)64-42-45(66-49(54)36-32-28-24-20-16-12-8-4)40-60-47(52)34-30-26-22-18-14-10-6-2/h43-45,50H,5-42H2,1-4H3,(H,55,56)(H,57,58)/t44-,45-/m1/s1 3D Structure for #<Metabolite:0x00005634c2a4c4a8> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Molecular Formula | C49H94O17P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1017.222 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1016.596625563 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2,3-bis(decanoyloxy)propoxy][3-({[(2R)-2,3-bis(decanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2,3-bis(decanoyloxy)propoxy(3-{[(2R)-2,3-bis(decanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C49H94O17P2/c1-5-9-13-17-21-25-29-33-46(51)59-39-44(65-48(53)35-31-27-23-19-15-11-7-3)41-63-67(55,56)61-37-43(50)38-62-68(57,58)64-42-45(66-49(54)36-32-28-24-20-16-12-8-4)40-60-47(52)34-30-26-22-18-14-10-6-2/h43-45,50H,5-42H2,1-4H3,(H,55,56)(H,57,58)/t44-,45-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | CPAOCZJKWGUOKZ-GSFSDPDBSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerophospholipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycerophosphoglycerophosphoglycerols | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cardiolipins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
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| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0124560 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 9775325 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11600568 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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