Showing metabocard for CL(12:0/12:0/12:0/12:0) (MMDBc0032272)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-18 02:09:35 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 19:54:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0032272 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(12:0/12:0/12:0/12:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(12:0/12:0/12:0/12:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(12:0/12:0/12:0/12:0) contains four chains of dodecanoic acid at the C1, C2, C3 and C4 positions. 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:0x00007f46e43779e0>CL(12:0/12:0/12:0/12:0) Mrv1652308101900192D 79 78 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 15.9205 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2064 -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 17.0371 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3229 -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 14.2018 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4877 -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 15.2903 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5761 -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 41 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 54 1 0 0 0 0 23 67 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 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 2 0 0 0 0 41 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 54 55 2 0 0 0 0 54 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 67 68 2 0 0 0 0 67 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 78 79 1 0 0 0 0 M END 3D MOL for #<Metabolite:0x00007f46e43779e0>HMDB0201179
RDKit 3D
CL(12:0/12:0/12:0/12:0)
186185 0 0 0 0 0 0 0 0999 V2000
-6.5579 2.0654 2.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5275 2.6451 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 3.2764 2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6090 4.4214 3.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3701 4.3953 4.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0278 3.6105 5.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 3.8534 6.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4734 3.5181 5.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2928 2.0413 5.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 1.7435 4.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 2.2695 5.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 1.8925 4.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 0.9948 3.8474 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6068 2.5393 4.9872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 2.2067 4.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 2.2338 2.8451 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1882 1.9274 2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5262 0.7412 2.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0671 0.1796 2.6059 P 0 0 0 0 0 5 0 0 0 0 0 0
8.0516 0.4158 3.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5863 0.8483 1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9625 -1.4993 2.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6585 -1.9287 2.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5258 -3.4161 2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1682 -4.1291 3.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0364 -3.7937 2.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3870 -3.0678 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7461 -3.4058 1.0749 P 0 0 0 0 0 5 0 0 0 0 0 0
1.5151 -4.8284 1.5855 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8275 -2.3850 2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 -3.3303 -0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 -2.5555 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 -2.5872 -2.2061 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5259 -1.9517 -2.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 -2.5243 -1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9336 -3.8510 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -4.6059 -2.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9977 -4.3199 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 -5.7688 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9233 -6.1700 -2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2468 -7.5891 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2383 -8.3076 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0409 -8.4863 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7421 -9.1835 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 -9.2944 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3722 -9.9942 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 -10.0561 3.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1169 -10.7437 4.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8817 -2.0331 -2.9262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 -2.7554 -3.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4404 -3.9940 -3.8469 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8545 -2.2491 -4.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0884 -2.4957 -3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2576 -1.8395 -2.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5275 -0.4025 -2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5780 0.5046 -3.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0004 1.9756 -2.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 2.8632 -3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 4.3239 -3.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5131 5.2861 -4.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 5.0928 -5.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4695 6.1381 -6.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3392 3.4509 2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2887 3.4429 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 2.3274 1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 4.6174 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 4.9329 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2701 6.1003 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 5.8455 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3282 4.6378 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 4.4392 -2.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3655 3.2292 -2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5341 3.0411 -4.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2226 2.8326 -5.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4083 2.6442 -6.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0673 3.8080 -7.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1407 1.9675 3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9336 1.0710 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4146 2.7854 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1558 1.8267 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0022 3.3743 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6607 3.5922 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 2.4360 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6444 5.0398 3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2093 5.1704 2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4293 5.4943 4.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4733 4.2421 4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8366 3.8633 6.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 2.5010 5.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6428 4.9049 6.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7804 3.2473 7.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 3.7434 6.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2444 4.1782 4.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 1.5508 4.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2216 1.5033 6.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9747 2.1516 3.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9443 0.6353 4.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2814 1.7944 6.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1120 3.3664 5.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6794 2.7430 4.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9970 1.1302 4.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 1.4133 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2660 1.9278 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8342 2.7166 2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6446 0.1643 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1119 -1.4115 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 -1.7135 3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9184 -3.7060 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3982 -5.0601 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 -3.6005 3.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9127 -4.8629 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 -2.0755 2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 -3.0498 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 -1.5098 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2854 -3.6894 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 -2.0315 -3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 -0.8641 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9212 -3.7367 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 -4.1098 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 -6.4081 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1134 -5.9627 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7839 -5.4863 -2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1253 -5.9112 -2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 -8.1530 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5051 -7.7797 -3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2269 -7.7306 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5372 -9.2982 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8352 -9.2814 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3121 -7.6478 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8585 -8.7318 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7684 -10.2454 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5222 -9.8290 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6265 -8.2957 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 -11.0347 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 -9.3793 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4232 -9.0303 4.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2483 -10.5950 4.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 -9.9412 4.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 -11.4342 3.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 -11.2906 5.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 -1.2513 -4.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9054 -2.9569 -5.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9608 -2.2535 -4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1758 -3.6105 -3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0151 -2.4177 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 -2.0904 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 -0.1264 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 -0.1754 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5572 0.4067 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 0.4132 -4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8700 2.1706 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 2.1381 -3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0399 2.7295 -3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 2.6093 -4.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 4.4562 -3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 4.5951 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 6.3162 -3.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5326 5.3433 -3.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 5.3555 -6.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1911 4.0750 -5.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 6.2926 -5.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0919 5.9001 -7.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0136 7.1016 -6.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7993 4.5568 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 5.4946 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5058 5.1505 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 4.0312 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 6.3378 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3257 7.0275 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 6.7036 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 5.7385 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 3.7185 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3423 4.8980 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 4.2598 -3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9707 5.3111 -3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9404 2.3035 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 3.4094 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0680 3.8530 -4.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1284 2.1037 -4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 3.6360 -5.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7452 1.9025 -4.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9549 1.7231 -6.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 2.5246 -7.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 3.5458 -8.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4629 4.7393 -7.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1083 3.9885 -7.0193 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 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
28 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 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
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
33 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
16 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 0
2 81 1 0
3 82 1 0
3 83 1 0
4 84 1 0
4 85 1 0
5 86 1 0
5 87 1 0
6 88 1 0
6 89 1 0
7 90 1 0
7 91 1 0
8 92 1 0
8 93 1 0
9 94 1 0
9 95 1 0
10 96 1 0
10 97 1 0
11 98 1 0
11 99 1 0
15100 1 0
15101 1 0
16102 1 6
17103 1 0
17104 1 0
21105 1 0
23106 1 0
23107 1 0
24108 1 0
25109 1 0
26110 1 0
26111 1 0
30112 1 0
32113 1 0
32114 1 0
33115 1 6
34116 1 0
34117 1 0
38118 1 0
38119 1 0
39120 1 0
39121 1 0
40122 1 0
40123 1 0
41124 1 0
41125 1 0
42126 1 0
42127 1 0
43128 1 0
43129 1 0
44130 1 0
44131 1 0
45132 1 0
45133 1 0
46134 1 0
46135 1 0
47136 1 0
47137 1 0
48138 1 0
48139 1 0
48140 1 0
52141 1 0
52142 1 0
53143 1 0
53144 1 0
54145 1 0
54146 1 0
55147 1 0
55148 1 0
56149 1 0
56150 1 0
57151 1 0
57152 1 0
58153 1 0
58154 1 0
59155 1 0
59156 1 0
60157 1 0
60158 1 0
61159 1 0
61160 1 0
62161 1 0
62162 1 0
62163 1 0
66164 1 0
66165 1 0
67166 1 0
67167 1 0
68168 1 0
68169 1 0
69170 1 0
69171 1 0
70172 1 0
70173 1 0
71174 1 0
71175 1 0
72176 1 0
72177 1 0
73178 1 0
73179 1 0
74180 1 0
74181 1 0
75182 1 0
75183 1 0
76184 1 0
76185 1 0
76186 1 0
M END
3D SDF for #<Metabolite:0x00007f46e43779e0>
CL(12:0/12:0/12:0/12:0)
Mrv1652308101900192D
79 78 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
15.9205 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2064 -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
17.0371 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3229 -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
14.2018 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4877 -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
15.2903 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5761 -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 41 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 54 1 0 0 0 0
23 67 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
38 39 1 0 0 0 0
39 40 1 0 0 0 0
41 42 2 0 0 0 0
41 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
54 55 2 0 0 0 0
54 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
67 68 2 0 0 0 0
67 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
78 79 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0032272
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C57H110O17P2/c1-5-9-13-17-21-25-29-33-37-41-54(59)67-47-52(73-56(61)43-39-35-31-27-23-19-15-11-7-3)49-71-75(63,64)69-45-51(58)46-70-76(65,66)72-50-53(74-57(62)44-40-36-32-28-24-20-16-12-8-4)48-68-55(60)42-38-34-30-26-22-18-14-10-6-2/h51-53,58H,5-50H2,1-4H3,(H,63,64)(H,65,66)/t52-,53-/m1/s1
> <INCHI_KEY>
LNSKUBQTAKEJOP-TVALRIBFSA-N
> <FORMULA>
C57H110O17P2
> <MOLECULAR_WEIGHT>
1129.438
> <EXACT_MASS>
1128.721826078
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
186
> <JCHEM_AVERAGE_POLARIZABILITY>
129.45663703395428
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2,3-bis(dodecanoyloxy)propoxy][3-({[(2R)-2,3-bis(dodecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
7.85
> <JCHEM_LOGP>
16.60001842133333
> <ALOGPS_LOGS>
-6.34
> <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>
296.48570000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
62
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.12e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(dodecanoyloxy)propoxy(3-{[(2R)-2,3-bis(dodecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x00007f46e43779e0>HMDB0201179
RDKit 3D
CL(12:0/12:0/12:0/12:0)
186185 0 0 0 0 0 0 0 0999 V2000
-6.5579 2.0654 2.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5275 2.6451 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3698 3.2764 2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6090 4.4214 3.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3701 4.3953 4.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0278 3.6105 5.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 3.8534 6.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4734 3.5181 5.6395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2928 2.0413 5.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9920 1.7435 4.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 2.2695 5.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 1.8925 4.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3970 0.9948 3.8474 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6068 2.5393 4.9872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7950 2.2067 4.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 2.2338 2.8451 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1882 1.9274 2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5262 0.7412 2.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0671 0.1796 2.6059 P 0 0 0 0 0 5 0 0 0 0 0 0
8.0516 0.4158 3.7235 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5863 0.8483 1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9625 -1.4993 2.3828 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6585 -1.9287 2.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5258 -3.4161 2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1682 -4.1291 3.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0364 -3.7937 2.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3870 -3.0678 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7461 -3.4058 1.0749 P 0 0 0 0 0 5 0 0 0 0 0 0
1.5151 -4.8284 1.5855 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8275 -2.3850 2.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 -3.3303 -0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 -2.5555 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 -2.5872 -2.2061 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5259 -1.9517 -2.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 -2.5243 -1.6646 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9336 -3.8510 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3525 -4.6059 -2.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9977 -4.3199 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 -5.7688 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9233 -6.1700 -2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2468 -7.5891 -2.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2383 -8.3076 -1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0409 -8.4863 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7421 -9.1835 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 -9.2944 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3722 -9.9942 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 -10.0561 3.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1169 -10.7437 4.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8817 -2.0331 -2.9262 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6925 -2.7554 -3.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4404 -3.9940 -3.8469 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8545 -2.2491 -4.5446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0884 -2.4957 -3.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2576 -1.8395 -2.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5275 -0.4025 -2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5780 0.5046 -3.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0004 1.9756 -2.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 2.8632 -3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 4.3239 -3.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5131 5.2861 -4.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4304 5.0928 -5.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4695 6.1381 -6.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3392 3.4509 2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2887 3.4429 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 2.3274 1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 4.6174 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3764 4.9329 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2701 6.1003 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 5.8455 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3282 4.6378 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4939 4.4392 -2.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3655 3.2292 -2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5341 3.0411 -4.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2226 2.8326 -5.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4083 2.6442 -6.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0673 3.8080 -7.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1407 1.9675 3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9336 1.0710 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4146 2.7854 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1558 1.8267 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0022 3.3743 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6607 3.5922 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7986 2.4360 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6444 5.0398 3.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2093 5.1704 2.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4293 5.4943 4.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4733 4.2421 4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8366 3.8633 6.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1437 2.5010 5.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6428 4.9049 6.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7804 3.2473 7.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6613 3.7434 6.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2444 4.1782 4.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 1.5508 4.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2216 1.5033 6.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9747 2.1516 3.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9443 0.6353 4.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2814 1.7944 6.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1120 3.3664 5.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6794 2.7430 4.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9970 1.1302 4.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 1.4133 2.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2660 1.9278 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8342 2.7166 2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6446 0.1643 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1119 -1.4115 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 -1.7135 3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9184 -3.7060 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3982 -5.0601 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 -3.6005 3.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9127 -4.8629 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 -2.0755 2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7256 -3.0498 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2632 -1.5098 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2854 -3.6894 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 -2.0315 -3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4888 -0.8641 -2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9212 -3.7367 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7456 -4.1098 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4502 -6.4081 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1134 -5.9627 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7839 -5.4863 -2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1253 -5.9112 -2.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 -8.1530 -2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5051 -7.7797 -3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2269 -7.7306 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5372 -9.2982 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8352 -9.2814 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3121 -7.6478 0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8585 -8.7318 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7684 -10.2454 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5222 -9.8290 2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6265 -8.2957 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3360 -11.0347 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 -9.3793 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4232 -9.0303 4.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2483 -10.5950 4.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 -9.9412 4.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 -11.4342 3.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 -11.2906 5.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6816 -1.2513 -4.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9054 -2.9569 -5.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9608 -2.2535 -4.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1758 -3.6105 -3.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0151 -2.4177 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2960 -2.0904 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 -0.1264 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6070 -0.1754 -2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5572 0.4067 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 0.4132 -4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8700 2.1706 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0510 2.1381 -3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0399 2.7295 -3.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 2.6093 -4.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 4.4562 -3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 4.5951 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9630 6.3162 -3.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5326 5.3433 -3.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4240 5.3555 -6.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1911 4.0750 -5.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6332 6.2926 -5.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0919 5.9001 -7.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0136 7.1016 -6.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7993 4.5568 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3940 5.4946 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5058 5.1505 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 4.0312 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2749 6.3378 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3257 7.0275 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9973 6.7036 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 5.7385 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 3.7185 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3423 4.8980 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 4.2598 -3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9707 5.3111 -3.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9404 2.3035 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3594 3.4094 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0680 3.8530 -4.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1284 2.1037 -4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 3.6360 -5.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7452 1.9025 -4.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9549 1.7231 -6.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 2.5246 -7.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1367 3.5458 -8.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4629 4.7393 -7.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1083 3.9885 -7.0193 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 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 2 0
28 30 1 0
28 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
36 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
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
33 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
16 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 0
2 81 1 0
3 82 1 0
3 83 1 0
4 84 1 0
4 85 1 0
5 86 1 0
5 87 1 0
6 88 1 0
6 89 1 0
7 90 1 0
7 91 1 0
8 92 1 0
8 93 1 0
9 94 1 0
9 95 1 0
10 96 1 0
10 97 1 0
11 98 1 0
11 99 1 0
15100 1 0
15101 1 0
16102 1 6
17103 1 0
17104 1 0
21105 1 0
23106 1 0
23107 1 0
24108 1 0
25109 1 0
26110 1 0
26111 1 0
30112 1 0
32113 1 0
32114 1 0
33115 1 6
34116 1 0
34117 1 0
38118 1 0
38119 1 0
39120 1 0
39121 1 0
40122 1 0
40123 1 0
41124 1 0
41125 1 0
42126 1 0
42127 1 0
43128 1 0
43129 1 0
44130 1 0
44131 1 0
45132 1 0
45133 1 0
46134 1 0
46135 1 0
47136 1 0
47137 1 0
48138 1 0
48139 1 0
48140 1 0
52141 1 0
52142 1 0
53143 1 0
53144 1 0
54145 1 0
54146 1 0
55147 1 0
55148 1 0
56149 1 0
56150 1 0
57151 1 0
57152 1 0
58153 1 0
58154 1 0
59155 1 0
59156 1 0
60157 1 0
60158 1 0
61159 1 0
61160 1 0
62161 1 0
62162 1 0
62163 1 0
66164 1 0
66165 1 0
67166 1 0
67167 1 0
68168 1 0
68169 1 0
69170 1 0
69171 1 0
70172 1 0
70173 1 0
71174 1 0
71175 1 0
72176 1 0
72177 1 0
73178 1 0
73179 1 0
74180 1 0
74181 1 0
75182 1 0
75183 1 0
76184 1 0
76185 1 0
76186 1 0
M END
PDB for #<Metabolite:0x00007f46e43779e0>HEADER PROTEIN 10-AUG-19 NONE TITLE NULL COMPND MOLECULE: CL(12:0/12:0/12:0/12:0) 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 29.718 -9.075 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 28.385 -9.846 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 45.133 -13.578 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 30.469 -11.367 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 27.209 -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 41 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 54 CONECT 23 19 67 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 39 CONECT 39 38 40 CONECT 40 39 CONECT 41 13 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 CONECT 54 22 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 CONECT 67 23 68 69 CONECT 68 67 CONECT 69 67 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 79 CONECT 79 78 MASTER 0 0 0 0 0 0 0 0 79 0 156 0 END 3D PDB for #<Metabolite:0x00007f46e43779e0>COMPND HMDB0201179 HETATM 1 C1 UNL 1 -6.558 2.065 2.534 1.00 0.00 C HETATM 2 C2 UNL 1 -5.528 2.645 1.620 1.00 0.00 C HETATM 3 C3 UNL 1 -4.370 3.276 2.323 1.00 0.00 C HETATM 4 C4 UNL 1 -4.609 4.421 3.197 1.00 0.00 C HETATM 5 C5 UNL 1 -5.370 4.395 4.418 1.00 0.00 C HETATM 6 C6 UNL 1 -5.028 3.610 5.613 1.00 0.00 C HETATM 7 C7 UNL 1 -3.746 3.853 6.300 1.00 0.00 C HETATM 8 C8 UNL 1 -2.473 3.518 5.639 1.00 0.00 C HETATM 9 C9 UNL 1 -2.293 2.041 5.372 1.00 0.00 C HETATM 10 C10 UNL 1 -0.992 1.743 4.666 1.00 0.00 C HETATM 11 C11 UNL 1 0.190 2.269 5.449 1.00 0.00 C HETATM 12 C12 UNL 1 1.432 1.892 4.711 1.00 0.00 C HETATM 13 O1 UNL 1 1.397 0.995 3.847 1.00 0.00 O HETATM 14 O2 UNL 1 2.607 2.539 4.987 1.00 0.00 O HETATM 15 C13 UNL 1 3.795 2.207 4.329 1.00 0.00 C HETATM 16 C14 UNL 1 3.755 2.234 2.845 1.00 0.00 C HETATM 17 C15 UNL 1 5.188 1.927 2.360 1.00 0.00 C HETATM 18 O3 UNL 1 5.526 0.741 2.979 1.00 0.00 O HETATM 19 P1 UNL 1 7.067 0.180 2.606 1.00 0.00 P HETATM 20 O4 UNL 1 8.052 0.416 3.723 1.00 0.00 O HETATM 21 O5 UNL 1 7.586 0.848 1.142 1.00 0.00 O HETATM 22 O6 UNL 1 6.962 -1.499 2.383 1.00 0.00 O HETATM 23 C16 UNL 1 5.659 -1.929 2.384 1.00 0.00 C HETATM 24 C17 UNL 1 5.526 -3.416 2.176 1.00 0.00 C HETATM 25 O7 UNL 1 6.168 -4.129 3.174 1.00 0.00 O HETATM 26 C18 UNL 1 4.036 -3.794 2.158 1.00 0.00 C HETATM 27 O8 UNL 1 3.387 -3.068 1.155 1.00 0.00 O HETATM 28 P2 UNL 1 1.746 -3.406 1.075 1.00 0.00 P HETATM 29 O9 UNL 1 1.515 -4.828 1.586 1.00 0.00 O HETATM 30 O10 UNL 1 0.827 -2.385 2.068 1.00 0.00 O HETATM 31 O11 UNL 1 1.260 -3.330 -0.539 1.00 0.00 O HETATM 32 C19 UNL 1 0.138 -2.555 -0.733 1.00 0.00 C HETATM 33 C20 UNL 1 -0.199 -2.587 -2.206 1.00 0.00 C HETATM 34 C21 UNL 1 -1.526 -1.952 -2.461 1.00 0.00 C HETATM 35 O12 UNL 1 -2.531 -2.524 -1.665 1.00 0.00 O HETATM 36 C22 UNL 1 -2.934 -3.851 -1.684 1.00 0.00 C HETATM 37 O13 UNL 1 -2.352 -4.606 -2.499 1.00 0.00 O HETATM 38 C23 UNL 1 -3.998 -4.320 -0.772 1.00 0.00 C HETATM 39 C24 UNL 1 -4.359 -5.769 -0.899 1.00 0.00 C HETATM 40 C25 UNL 1 -4.923 -6.170 -2.217 1.00 0.00 C HETATM 41 C26 UNL 1 -5.247 -7.589 -2.427 1.00 0.00 C HETATM 42 C27 UNL 1 -6.238 -8.308 -1.628 1.00 0.00 C HETATM 43 C28 UNL 1 -6.041 -8.486 -0.168 1.00 0.00 C HETATM 44 C29 UNL 1 -4.742 -9.183 0.174 1.00 0.00 C HETATM 45 C30 UNL 1 -4.652 -9.294 1.678 1.00 0.00 C HETATM 46 C31 UNL 1 -3.372 -9.994 2.102 1.00 0.00 C HETATM 47 C32 UNL 1 -3.369 -10.056 3.614 1.00 0.00 C HETATM 48 C33 UNL 1 -2.117 -10.744 4.123 1.00 0.00 C HETATM 49 O14 UNL 1 0.882 -2.033 -2.926 1.00 0.00 O HETATM 50 C34 UNL 1 1.692 -2.755 -3.746 1.00 0.00 C HETATM 51 O15 UNL 1 1.440 -3.994 -3.847 1.00 0.00 O HETATM 52 C35 UNL 1 2.855 -2.249 -4.545 1.00 0.00 C HETATM 53 C36 UNL 1 4.088 -2.496 -3.762 1.00 0.00 C HETATM 54 C37 UNL 1 4.258 -1.840 -2.459 1.00 0.00 C HETATM 55 C38 UNL 1 4.527 -0.403 -2.428 1.00 0.00 C HETATM 56 C39 UNL 1 3.578 0.505 -3.086 1.00 0.00 C HETATM 57 C40 UNL 1 4.000 1.976 -2.861 1.00 0.00 C HETATM 58 C41 UNL 1 3.025 2.863 -3.582 1.00 0.00 C HETATM 59 C42 UNL 1 3.416 4.324 -3.404 1.00 0.00 C HETATM 60 C43 UNL 1 2.513 5.286 -4.093 1.00 0.00 C HETATM 61 C44 UNL 1 2.430 5.093 -5.594 1.00 0.00 C HETATM 62 C45 UNL 1 1.469 6.138 -6.120 1.00 0.00 C HETATM 63 O16 UNL 1 3.339 3.451 2.257 1.00 0.00 O HETATM 64 C46 UNL 1 2.289 3.443 1.328 1.00 0.00 C HETATM 65 O17 UNL 1 1.784 2.327 1.078 1.00 0.00 O HETATM 66 C47 UNL 1 1.743 4.617 0.640 1.00 0.00 C HETATM 67 C48 UNL 1 0.376 4.933 1.181 1.00 0.00 C HETATM 68 C49 UNL 1 -0.270 6.100 0.517 1.00 0.00 C HETATM 69 C50 UNL 1 -0.456 5.845 -0.963 1.00 0.00 C HETATM 70 C51 UNL 1 -1.328 4.638 -1.206 1.00 0.00 C HETATM 71 C52 UNL 1 -1.494 4.439 -2.698 1.00 0.00 C HETATM 72 C53 UNL 1 -2.365 3.229 -2.993 1.00 0.00 C HETATM 73 C54 UNL 1 -2.534 3.041 -4.474 1.00 0.00 C HETATM 74 C55 UNL 1 -1.223 2.833 -5.193 1.00 0.00 C HETATM 75 C56 UNL 1 -1.408 2.644 -6.670 1.00 0.00 C HETATM 76 C57 UNL 1 -2.067 3.808 -7.357 1.00 0.00 C HETATM 77 H1 UNL 1 -6.141 1.967 3.541 1.00 0.00 H HETATM 78 H2 UNL 1 -6.934 1.071 2.152 1.00 0.00 H HETATM 79 H3 UNL 1 -7.415 2.785 2.589 1.00 0.00 H HETATM 80 H4 UNL 1 -5.156 1.827 0.918 1.00 0.00 H HETATM 81 H5 UNL 1 -6.002 3.374 0.888 1.00 0.00 H HETATM 82 H6 UNL 1 -3.661 3.592 1.475 1.00 0.00 H HETATM 83 H7 UNL 1 -3.799 2.436 2.791 1.00 0.00 H HETATM 84 H8 UNL 1 -3.644 5.040 3.251 1.00 0.00 H HETATM 85 H9 UNL 1 -5.209 5.170 2.502 1.00 0.00 H HETATM 86 H10 UNL 1 -5.429 5.494 4.787 1.00 0.00 H HETATM 87 H11 UNL 1 -6.473 4.242 4.145 1.00 0.00 H HETATM 88 H12 UNL 1 -5.837 3.863 6.384 1.00 0.00 H HETATM 89 H13 UNL 1 -5.144 2.501 5.529 1.00 0.00 H HETATM 90 H14 UNL 1 -3.643 4.905 6.689 1.00 0.00 H HETATM 91 H15 UNL 1 -3.780 3.247 7.264 1.00 0.00 H HETATM 92 H16 UNL 1 -1.661 3.743 6.415 1.00 0.00 H HETATM 93 H17 UNL 1 -2.244 4.178 4.819 1.00 0.00 H HETATM 94 H18 UNL 1 -3.102 1.551 4.852 1.00 0.00 H HETATM 95 H19 UNL 1 -2.222 1.503 6.372 1.00 0.00 H HETATM 96 H20 UNL 1 -0.975 2.152 3.635 1.00 0.00 H HETATM 97 H21 UNL 1 -0.944 0.635 4.553 1.00 0.00 H HETATM 98 H22 UNL 1 0.281 1.794 6.440 1.00 0.00 H HETATM 99 H23 UNL 1 0.112 3.366 5.482 1.00 0.00 H HETATM 100 H24 UNL 1 4.679 2.743 4.757 1.00 0.00 H HETATM 101 H25 UNL 1 3.997 1.130 4.618 1.00 0.00 H HETATM 102 H26 UNL 1 3.150 1.413 2.441 1.00 0.00 H HETATM 103 H27 UNL 1 5.266 1.928 1.276 1.00 0.00 H HETATM 104 H28 UNL 1 5.834 2.717 2.806 1.00 0.00 H HETATM 105 H29 UNL 1 7.645 0.164 0.421 1.00 0.00 H HETATM 106 H30 UNL 1 5.112 -1.412 1.577 1.00 0.00 H HETATM 107 H31 UNL 1 5.216 -1.713 3.389 1.00 0.00 H HETATM 108 H32 UNL 1 5.918 -3.706 1.167 1.00 0.00 H HETATM 109 H33 UNL 1 6.398 -5.060 2.854 1.00 0.00 H HETATM 110 H34 UNL 1 3.574 -3.600 3.143 1.00 0.00 H HETATM 111 H35 UNL 1 3.913 -4.863 1.927 1.00 0.00 H HETATM 112 H36 UNL 1 1.381 -2.075 2.827 1.00 0.00 H HETATM 113 H37 UNL 1 -0.726 -3.050 -0.208 1.00 0.00 H HETATM 114 H38 UNL 1 0.263 -1.510 -0.393 1.00 0.00 H HETATM 115 H39 UNL 1 -0.285 -3.689 -2.440 1.00 0.00 H HETATM 116 H40 UNL 1 -1.853 -2.031 -3.518 1.00 0.00 H HETATM 117 H41 UNL 1 -1.489 -0.864 -2.186 1.00 0.00 H HETATM 118 H42 UNL 1 -4.921 -3.737 -0.989 1.00 0.00 H HETATM 119 H43 UNL 1 -3.746 -4.110 0.298 1.00 0.00 H HETATM 120 H44 UNL 1 -3.450 -6.408 -0.693 1.00 0.00 H HETATM 121 H45 UNL 1 -5.113 -5.963 -0.107 1.00 0.00 H HETATM 122 H46 UNL 1 -5.784 -5.486 -2.509 1.00 0.00 H HETATM 123 H47 UNL 1 -4.125 -5.911 -2.989 1.00 0.00 H HETATM 124 H48 UNL 1 -4.258 -8.153 -2.343 1.00 0.00 H HETATM 125 H49 UNL 1 -5.505 -7.780 -3.530 1.00 0.00 H HETATM 126 H50 UNL 1 -7.227 -7.731 -1.721 1.00 0.00 H HETATM 127 H51 UNL 1 -6.537 -9.298 -2.099 1.00 0.00 H HETATM 128 H52 UNL 1 -6.835 -9.281 0.130 1.00 0.00 H HETATM 129 H53 UNL 1 -6.312 -7.648 0.437 1.00 0.00 H HETATM 130 H54 UNL 1 -3.859 -8.732 -0.275 1.00 0.00 H HETATM 131 H55 UNL 1 -4.768 -10.245 -0.209 1.00 0.00 H HETATM 132 H56 UNL 1 -5.522 -9.829 2.108 1.00 0.00 H HETATM 133 H57 UNL 1 -4.626 -8.296 2.140 1.00 0.00 H HETATM 134 H58 UNL 1 -3.336 -11.035 1.711 1.00 0.00 H HETATM 135 H59 UNL 1 -2.517 -9.379 1.760 1.00 0.00 H HETATM 136 H60 UNL 1 -3.423 -9.030 4.046 1.00 0.00 H HETATM 137 H61 UNL 1 -4.248 -10.595 4.006 1.00 0.00 H HETATM 138 H62 UNL 1 -1.383 -9.941 4.334 1.00 0.00 H HETATM 139 H63 UNL 1 -1.731 -11.434 3.359 1.00 0.00 H HETATM 140 H64 UNL 1 -2.287 -11.291 5.053 1.00 0.00 H HETATM 141 H65 UNL 1 2.682 -1.251 -4.920 1.00 0.00 H HETATM 142 H66 UNL 1 2.905 -2.957 -5.433 1.00 0.00 H HETATM 143 H67 UNL 1 4.961 -2.254 -4.467 1.00 0.00 H HETATM 144 H68 UNL 1 4.176 -3.610 -3.605 1.00 0.00 H HETATM 145 H69 UNL 1 5.015 -2.418 -1.815 1.00 0.00 H HETATM 146 H70 UNL 1 3.296 -2.090 -1.863 1.00 0.00 H HETATM 147 H71 UNL 1 4.600 -0.126 -1.303 1.00 0.00 H HETATM 148 H72 UNL 1 5.607 -0.175 -2.735 1.00 0.00 H HETATM 149 H73 UNL 1 2.557 0.407 -2.740 1.00 0.00 H HETATM 150 H74 UNL 1 3.717 0.413 -4.195 1.00 0.00 H HETATM 151 H75 UNL 1 3.870 2.171 -1.772 1.00 0.00 H HETATM 152 H76 UNL 1 5.051 2.138 -3.102 1.00 0.00 H HETATM 153 H77 UNL 1 2.040 2.730 -3.084 1.00 0.00 H HETATM 154 H78 UNL 1 2.876 2.609 -4.629 1.00 0.00 H HETATM 155 H79 UNL 1 4.476 4.456 -3.689 1.00 0.00 H HETATM 156 H80 UNL 1 3.388 4.595 -2.307 1.00 0.00 H HETATM 157 H81 UNL 1 2.963 6.316 -3.956 1.00 0.00 H HETATM 158 H82 UNL 1 1.533 5.343 -3.603 1.00 0.00 H HETATM 159 H83 UNL 1 3.424 5.355 -6.061 1.00 0.00 H HETATM 160 H84 UNL 1 2.191 4.075 -5.900 1.00 0.00 H HETATM 161 H85 UNL 1 0.633 6.293 -5.394 1.00 0.00 H HETATM 162 H86 UNL 1 1.092 5.900 -7.131 1.00 0.00 H HETATM 163 H87 UNL 1 2.014 7.102 -6.165 1.00 0.00 H HETATM 164 H88 UNL 1 1.799 4.557 -0.452 1.00 0.00 H HETATM 165 H89 UNL 1 2.394 5.495 0.931 1.00 0.00 H HETATM 166 H90 UNL 1 0.506 5.151 2.272 1.00 0.00 H HETATM 167 H91 UNL 1 -0.271 4.031 1.137 1.00 0.00 H HETATM 168 H92 UNL 1 -1.275 6.338 0.972 1.00 0.00 H HETATM 169 H93 UNL 1 0.326 7.027 0.694 1.00 0.00 H HETATM 170 H94 UNL 1 -0.997 6.704 -1.450 1.00 0.00 H HETATM 171 H95 UNL 1 0.525 5.739 -1.461 1.00 0.00 H HETATM 172 H96 UNL 1 -0.961 3.719 -0.719 1.00 0.00 H HETATM 173 H97 UNL 1 -2.342 4.898 -0.789 1.00 0.00 H HETATM 174 H98 UNL 1 -0.484 4.260 -3.111 1.00 0.00 H HETATM 175 H99 UNL 1 -1.971 5.311 -3.176 1.00 0.00 H HETATM 176 HA0 UNL 1 -1.940 2.304 -2.575 1.00 0.00 H HETATM 177 HA1 UNL 1 -3.359 3.409 -2.551 1.00 0.00 H HETATM 178 HA2 UNL 1 -3.068 3.853 -4.979 1.00 0.00 H HETATM 179 HA3 UNL 1 -3.128 2.104 -4.620 1.00 0.00 H HETATM 180 HA4 UNL 1 -0.492 3.636 -5.035 1.00 0.00 H HETATM 181 HA5 UNL 1 -0.745 1.903 -4.802 1.00 0.00 H HETATM 182 HA6 UNL 1 -1.955 1.723 -6.942 1.00 0.00 H HETATM 183 HA7 UNL 1 -0.395 2.525 -7.121 1.00 0.00 H HETATM 184 HA8 UNL 1 -2.137 3.546 -8.435 1.00 0.00 H HETATM 185 HA9 UNL 1 -1.463 4.739 -7.315 1.00 0.00 H HETATM 186 HB0 UNL 1 -3.108 3.988 -7.019 1.00 0.00 H CONECT 1 2 77 78 79 CONECT 2 3 80 81 CONECT 3 4 82 83 CONECT 4 5 84 85 CONECT 5 6 86 87 CONECT 6 7 88 89 CONECT 7 8 90 91 CONECT 8 9 92 93 CONECT 9 10 94 95 CONECT 10 11 96 97 CONECT 11 12 98 99 CONECT 12 13 13 14 CONECT 14 15 CONECT 15 16 100 101 CONECT 16 17 63 102 CONECT 17 18 103 104 CONECT 18 19 CONECT 19 20 20 21 22 CONECT 21 105 CONECT 22 23 CONECT 23 24 106 107 CONECT 24 25 26 108 CONECT 25 109 CONECT 26 27 110 111 CONECT 27 28 CONECT 28 29 29 30 31 CONECT 30 112 CONECT 31 32 CONECT 32 33 113 114 CONECT 33 34 49 115 CONECT 34 35 116 117 CONECT 35 36 CONECT 36 37 37 38 CONECT 38 39 118 119 CONECT 39 40 120 121 CONECT 40 41 122 123 CONECT 41 42 124 125 CONECT 42 43 126 127 CONECT 43 44 128 129 CONECT 44 45 130 131 CONECT 45 46 132 133 CONECT 46 47 134 135 CONECT 47 48 136 137 CONECT 48 138 139 140 CONECT 49 50 CONECT 50 51 51 52 CONECT 52 53 141 142 CONECT 53 54 143 144 CONECT 54 55 145 146 CONECT 55 56 147 148 CONECT 56 57 149 150 CONECT 57 58 151 152 CONECT 58 59 153 154 CONECT 59 60 155 156 CONECT 60 61 157 158 CONECT 61 62 159 160 CONECT 62 161 162 163 CONECT 63 64 CONECT 64 65 65 66 CONECT 66 67 164 165 CONECT 67 68 166 167 CONECT 68 69 168 169 CONECT 69 70 170 171 CONECT 70 71 172 173 CONECT 71 72 174 175 CONECT 72 73 176 177 CONECT 73 74 178 179 CONECT 74 75 180 181 CONECT 75 76 182 183 CONECT 76 184 185 186 END SMILES for #<Metabolite:0x00007f46e43779e0>[H]C(O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC INCHI for #<Metabolite:0x00007f46e43779e0>InChI=1S/C57H110O17P2/c1-5-9-13-17-21-25-29-33-37-41-54(59)67-47-52(73-56(61)43-39-35-31-27-23-19-15-11-7-3)49-71-75(63,64)69-45-51(58)46-70-76(65,66)72-50-53(74-57(62)44-40-36-32-28-24-20-16-12-8-4)48-68-55(60)42-38-34-30-26-22-18-14-10-6-2/h51-53,58H,5-50H2,1-4H3,(H,63,64)(H,65,66)/t52-,53-/m1/s1 3D Structure for #<Metabolite:0x00007f46e43779e0> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C57H110O17P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1129.438 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1128.721826078 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2,3-bis(dodecanoyloxy)propoxy][3-({[(2R)-2,3-bis(dodecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2,3-bis(dodecanoyloxy)propoxy(3-{[(2R)-2,3-bis(dodecanoyloxy)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)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H110O17P2/c1-5-9-13-17-21-25-29-33-37-41-54(59)67-47-52(73-56(61)43-39-35-31-27-23-19-15-11-7-3)49-71-75(63,64)69-45-51(58)46-70-76(65,66)72-50-53(74-57(62)44-40-36-32-28-24-20-16-12-8-4)48-68-55(60)42-38-34-30-26-22-18-14-10-6-2/h51-53,58H,5-50H2,1-4H3,(H,63,64)(H,65,66)/t52-,53-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LNSKUBQTAKEJOP-TVALRIBFSA-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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reactions
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0201179 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 59695819 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102383108 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
