Showing metabocard for CL(12:0/14:0/16:0/16:0) (MMDBc0036923)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 07:17:50 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 20:23:15 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0036923 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(12:0/14:0/16:0/16:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(12:0/14:0/16:0/16:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(12:0/14:0/16:0/16:0) contains one chain of dodecanoic acid at the C1 position, one chain of tetradecanoic acid at the C2 position, two chains of hexadecanoic acid at the 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 18 carbons and possibly containing an unsaturation, or a cyclopropane group more than 100 possible CL molecular species are theoretically possible, 53 of these species having been characterized. 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:0x00007fdb3c909948>1'-[1-dodecanoyl,2-tetradecanoyl-sn-glycero-3-phospho],3'-[1,2-dihexadecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(12:0/14:0/16:0/16:0) Mrv1652310131722072D 89 88 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 15.6088 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8947 -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 12.7735 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0594 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3453 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6312 -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 13.8620 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1479 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4338 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7197 -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 56 1 0 0 0 0 23 73 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 53 54 1 0 0 0 0 54 55 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 73 74 2 0 0 0 0 73 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 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 M END 3D MOL for #<Metabolite:0x00007fdb3c909948>HMDB0203634
RDKit 3D
CL(12:0/14:0/16:0/16:0)
216215 0 0 0 0 0 0 0 0999 V2000
-9.3089 -5.9340 4.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2632 4.0449 -3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3163 2.7962 -5.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0876 7.5832 -7.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8681 8.4621 -5.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 8.8296 -5.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 7.0631 -5.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1857 8.1467 -3.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8533 6.9803 -3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2572 9.0714 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 8.8688 -3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0248 10.7902 -4.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7174 10.3057 -4.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8742 11.0883 -3.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3232 -3.0389 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9541 -4.0313 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8386 -1.6194 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5755 -3.3415 3.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 -2.0657 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6778 -3.6250 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0407 -2.3958 3.6592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0077 -2.0941 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4401 -0.0063 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 -0.4210 3.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6684 0.2068 2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2261 -0.0670 4.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7545 1.8838 3.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7577 2.0144 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5591 2.4895 5.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1714 2.7174 3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2698 4.1170 4.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6264 4.2222 2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5386 5.1422 3.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7590 5.0783 5.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4646 6.6126 3.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0920 6.4477 4.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 7.6195 5.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 8.6090 4.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9703 6.9450 2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 8.7360 3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8335 7.7149 4.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0127 -4.0845 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5631 -4.0468 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1181 -5.7263 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8565 -5.5852 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1973 -6.5507 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3960 -7.6158 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7104 -7.4549 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0561 -8.2004 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5140 -6.9474 -4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8624 -5.4643 -3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1623 -6.9018 -3.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 -5.3745 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 -5.8767 -5.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 -5.0410 -4.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3881 -4.0224 -4.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9098 -3.1831 -4.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4066 -4.1173 -6.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6876 -2.4558 -6.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1196 -2.5806 -5.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0693 -4.1261 -6.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4335 -1.2906 -7.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9956 -2.3051 -7.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1413 -3.8898 -9.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1588 -2.2642 -9.7774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 -1.6186 -9.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6571 -3.2322 -8.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 -4.2122 -10.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -2.4806 -11.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8986 -1.9644 -10.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1343 -3.7433 -10.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8944 -3.1302 -12.1361 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 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
23 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
32 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 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
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
37 53 1 0
53 54 1 0
54 55 2 0
54 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
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
20 69 1 0
69 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
1 87 1 0
1 88 1 0
1 89 1 0
2 90 1 0
2 91 1 0
3 92 1 0
3 93 1 0
4 94 1 0
4 95 1 0
5 96 1 0
5 97 1 0
6 98 1 0
6 99 1 0
7100 1 0
7101 1 0
8102 1 0
8103 1 0
9104 1 0
9105 1 0
10106 1 0
10107 1 0
11108 1 0
11109 1 0
12110 1 0
12111 1 0
13112 1 0
13113 1 0
14114 1 0
14115 1 0
15116 1 0
15117 1 0
19118 1 0
19119 1 0
20120 1 1
21121 1 0
21122 1 0
25123 1 0
27124 1 0
27125 1 0
28126 1 1
29127 1 0
30128 1 0
30129 1 0
34130 1 0
36131 1 0
36132 1 0
37133 1 1
38134 1 0
38135 1 0
42136 1 0
42137 1 0
43138 1 0
43139 1 0
44140 1 0
44141 1 0
45142 1 0
45143 1 0
46144 1 0
46145 1 0
47146 1 0
47147 1 0
48148 1 0
48149 1 0
49150 1 0
49151 1 0
50152 1 0
50153 1 0
51154 1 0
51155 1 0
52156 1 0
52157 1 0
52158 1 0
56159 1 0
56160 1 0
57161 1 0
57162 1 0
58163 1 0
58164 1 0
59165 1 0
59166 1 0
60167 1 0
60168 1 0
61169 1 0
61170 1 0
62171 1 0
62172 1 0
63173 1 0
63174 1 0
64175 1 0
64176 1 0
65177 1 0
65178 1 0
66179 1 0
66180 1 0
67181 1 0
67182 1 0
68183 1 0
68184 1 0
68185 1 0
72186 1 0
72187 1 0
73188 1 0
73189 1 0
74190 1 0
74191 1 0
75192 1 0
75193 1 0
76194 1 0
76195 1 0
77196 1 0
77197 1 0
78198 1 0
78199 1 0
79200 1 0
79201 1 0
80202 1 0
80203 1 0
81204 1 0
81205 1 0
82206 1 0
82207 1 0
83208 1 0
83209 1 0
84210 1 0
84211 1 0
85212 1 0
85213 1 0
86214 1 0
86215 1 0
86216 1 0
M END
3D SDF for #<Metabolite:0x00007fdb3c909948>
1'-[1-dodecanoyl,2-tetradecanoyl-sn-glycero-3-phospho],3'-[1,2-dihexadecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(12:0/14:0/16:0/16:0)
Mrv1652310131722072D
89 88 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
15.6088 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8947 -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
12.7735 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0594 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3453 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6312 -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
13.8620 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1479 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4338 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7197 -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 56 1 0 0 0 0
23 73 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
53 54 1 0 0 0 0
54 55 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
73 74 2 0 0 0 0
73 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
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0036923
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C67H130O17P2/c1-5-9-13-17-21-25-28-30-33-36-40-44-48-52-65(70)78-58-63(84-67(72)54-50-46-42-38-34-31-29-26-22-18-14-10-6-2)60-82-86(75,76)80-56-61(68)55-79-85(73,74)81-59-62(57-77-64(69)51-47-43-39-35-24-20-16-12-8-4)83-66(71)53-49-45-41-37-32-27-23-19-15-11-7-3/h61-63,68H,5-60H2,1-4H3,(H,73,74)(H,75,76)/t61-,62+,63+/m0/s1
> <INCHI_KEY>
IXBTUPNADBOPPM-WJOGUDKKSA-N
> <FORMULA>
C67H130O17P2
> <MOLECULAR_WEIGHT>
1269.708
> <EXACT_MASS>
1268.878326722
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
216
> <JCHEM_AVERAGE_POLARIZABILITY>
151.0116753288744
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2,3-bis(hexadecanoyloxy)propoxy][(2S)-3-({[(2R)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
8.60
> <JCHEM_LOGP>
21.045705071333323
> <ALOGPS_LOGS>
-7.00
> <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>
342.4957
> <JCHEM_ROTATABLE_BOND_COUNT>
72
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.26e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis(hexadecanoyloxy)propoxy((2S)-3-{[(2R)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x00007fdb3c909948>HMDB0203634
RDKit 3D
CL(12:0/14:0/16:0/16:0)
216215 0 0 0 0 0 0 0 0999 V2000
-9.3089 -5.9340 4.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1553 -5.5351 5.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0237 -4.0370 5.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8505 -3.7304 6.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6173 -2.2412 6.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3850 -2.0936 7.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1676 -0.6154 7.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9456 -0.3608 8.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 -0.8784 7.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5270 -0.5986 8.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 -1.0047 8.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 -2.4416 7.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3364 -2.7900 7.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6704 -1.9552 6.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 -2.3193 5.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2314 -1.3681 4.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for #<Metabolite:0x00007fdb3c909948>HEADER PROTEIN 13-OCT-17 NONE TITLE NULL COMPND MOLECULE: 1'-[1-dodecanoyl,2-tetradecanoyl-sn-glycero-3-phos SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-OCT-17 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 29.136 -12.139 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 27.803 -11.367 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 22.511 -18.343 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 19.845 -18.343 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 21.877 -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 56 CONECT 23 19 73 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 54 CONECT 54 53 55 CONECT 55 54 CONECT 56 22 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 CONECT 73 23 74 75 CONECT 74 73 CONECT 75 73 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 MASTER 0 0 0 0 0 0 0 0 89 0 176 0 END 3D PDB for #<Metabolite:0x00007fdb3c909948>COMPND HMDB0203634 HETATM 1 C1 UNL 1 -9.309 -5.934 4.387 1.00 0.00 C HETATM 2 C2 UNL 1 -8.155 -5.535 5.264 1.00 0.00 C HETATM 3 C3 UNL 1 -8.024 -4.037 5.385 1.00 0.00 C HETATM 4 C4 UNL 1 -6.851 -3.730 6.257 1.00 0.00 C HETATM 5 C5 UNL 1 -6.617 -2.241 6.457 1.00 0.00 C HETATM 6 C6 UNL 1 -5.385 -2.094 7.349 1.00 0.00 C HETATM 7 C7 UNL 1 -5.168 -0.615 7.574 1.00 0.00 C HETATM 8 C8 UNL 1 -3.946 -0.361 8.434 1.00 0.00 C HETATM 9 C9 UNL 1 -2.680 -0.878 7.777 1.00 0.00 C HETATM 10 C10 UNL 1 -1.527 -0.599 8.730 1.00 0.00 C HETATM 11 C11 UNL 1 -0.194 -1.005 8.191 1.00 0.00 C HETATM 12 C12 UNL 1 -0.050 -2.442 7.824 1.00 0.00 C HETATM 13 C13 UNL 1 1.336 -2.790 7.275 1.00 0.00 C HETATM 14 C14 UNL 1 1.670 -1.955 6.086 1.00 0.00 C HETATM 15 C15 UNL 1 3.009 -2.319 5.432 1.00 0.00 C HETATM 16 C16 UNL 1 3.231 -1.368 4.341 1.00 0.00 C HETATM 17 O1 UNL 1 2.724 -0.203 4.525 1.00 0.00 O HETATM 18 O2 UNL 1 3.912 -1.593 3.155 1.00 0.00 O HETATM 19 C17 UNL 1 3.981 -0.517 2.277 1.00 0.00 C HETATM 20 C18 UNL 1 4.694 -0.829 0.954 1.00 0.00 C HETATM 21 C19 UNL 1 4.636 0.444 0.188 1.00 0.00 C HETATM 22 O3 UNL 1 5.126 0.401 -1.113 1.00 0.00 O HETATM 23 P1 UNL 1 5.041 1.927 -1.832 1.00 0.00 P HETATM 24 O4 UNL 1 6.407 2.141 -2.501 1.00 0.00 O HETATM 25 O5 UNL 1 4.912 3.152 -0.676 1.00 0.00 O HETATM 26 O6 UNL 1 3.880 2.071 -3.018 1.00 0.00 O HETATM 27 C20 UNL 1 2.919 3.033 -2.766 1.00 0.00 C HETATM 28 C21 UNL 1 1.924 3.188 -3.901 1.00 0.00 C HETATM 29 O7 UNL 1 2.693 3.553 -5.041 1.00 0.00 O HETATM 30 C22 UNL 1 1.148 1.954 -4.216 1.00 0.00 C HETATM 31 O8 UNL 1 0.317 1.530 -3.195 1.00 0.00 O HETATM 32 P2 UNL 1 -0.524 0.155 -3.736 1.00 0.00 P HETATM 33 O9 UNL 1 -0.435 0.104 -5.242 1.00 0.00 O HETATM 34 O10 UNL 1 0.172 -1.243 -3.115 1.00 0.00 O HETATM 35 O11 UNL 1 -2.151 0.188 -3.259 1.00 0.00 O HETATM 36 C23 UNL 1 -2.520 -0.936 -2.553 1.00 0.00 C HETATM 37 C24 UNL 1 -3.984 -0.819 -2.102 1.00 0.00 C HETATM 38 C25 UNL 1 -4.955 -0.599 -3.176 1.00 0.00 C HETATM 39 O12 UNL 1 -4.670 0.645 -3.811 1.00 0.00 O HETATM 40 C26 UNL 1 -4.736 1.847 -3.158 1.00 0.00 C HETATM 41 O13 UNL 1 -5.075 1.912 -1.933 1.00 0.00 O HETATM 42 C27 UNL 1 -4.422 3.120 -3.817 1.00 0.00 C HETATM 43 C28 UNL 1 -4.267 3.030 -5.294 1.00 0.00 C HETATM 44 C29 UNL 1 -3.897 4.331 -5.969 1.00 0.00 C HETATM 45 C30 UNL 1 -2.567 4.782 -5.447 1.00 0.00 C HETATM 46 C31 UNL 1 -2.077 6.092 -6.052 1.00 0.00 C HETATM 47 C32 UNL 1 -0.713 6.353 -5.412 1.00 0.00 C HETATM 48 C33 UNL 1 -0.176 7.641 -5.930 1.00 0.00 C HETATM 49 C34 UNL 1 1.217 7.902 -5.352 1.00 0.00 C HETATM 50 C35 UNL 1 1.157 7.952 -3.868 1.00 0.00 C HETATM 51 C36 UNL 1 0.242 9.048 -3.409 1.00 0.00 C HETATM 52 C37 UNL 1 0.733 10.386 -3.925 1.00 0.00 C HETATM 53 O14 UNL 1 -4.195 -2.042 -1.349 1.00 0.00 O HETATM 54 C38 UNL 1 -4.115 -1.979 0.011 1.00 0.00 C HETATM 55 O15 UNL 1 -3.836 -0.809 0.487 1.00 0.00 O HETATM 56 C39 UNL 1 -4.294 -3.043 1.023 1.00 0.00 C HETATM 57 C40 UNL 1 -3.428 -2.562 2.253 1.00 0.00 C HETATM 58 C41 UNL 1 -2.016 -2.561 1.777 1.00 0.00 C HETATM 59 C42 UNL 1 -0.985 -1.951 2.655 1.00 0.00 C HETATM 60 C43 UNL 1 -1.323 -0.463 2.774 1.00 0.00 C HETATM 61 C44 UNL 1 -0.276 0.322 3.521 1.00 0.00 C HETATM 62 C45 UNL 1 -0.722 1.767 3.480 1.00 0.00 C HETATM 63 C46 UNL 1 0.275 2.725 4.068 1.00 0.00 C HETATM 64 C47 UNL 1 -0.328 4.116 3.905 1.00 0.00 C HETATM 65 C48 UNL 1 0.598 5.211 4.380 1.00 0.00 C HETATM 66 C49 UNL 1 -0.144 6.513 4.157 1.00 0.00 C HETATM 67 C50 UNL 1 0.684 7.697 4.553 1.00 0.00 C HETATM 68 C51 UNL 1 1.961 7.759 3.726 1.00 0.00 C HETATM 69 O16 UNL 1 3.968 -1.829 0.244 1.00 0.00 O HETATM 70 C52 UNL 1 4.375 -3.129 0.113 1.00 0.00 C HETATM 71 O17 UNL 1 5.452 -3.474 0.668 1.00 0.00 O HETATM 72 C53 UNL 1 3.640 -4.204 -0.640 1.00 0.00 C HETATM 73 C54 UNL 1 3.979 -5.549 -0.128 1.00 0.00 C HETATM 74 C55 UNL 1 3.359 -6.738 -0.732 1.00 0.00 C HETATM 75 C56 UNL 1 3.597 -7.194 -2.080 1.00 0.00 C HETATM 76 C57 UNL 1 3.251 -6.372 -3.258 1.00 0.00 C HETATM 77 C58 UNL 1 1.788 -5.991 -3.378 1.00 0.00 C HETATM 78 C59 UNL 1 1.575 -5.233 -4.643 1.00 0.00 C HETATM 79 C60 UNL 1 2.285 -3.935 -4.776 1.00 0.00 C HETATM 80 C61 UNL 1 2.026 -3.304 -6.175 1.00 0.00 C HETATM 81 C62 UNL 1 0.594 -3.100 -6.451 1.00 0.00 C HETATM 82 C63 UNL 1 0.151 -2.391 -7.656 1.00 0.00 C HETATM 83 C64 UNL 1 0.494 -2.810 -9.009 1.00 0.00 C HETATM 84 C65 UNL 1 1.922 -2.707 -9.384 1.00 0.00 C HETATM 85 C66 UNL 1 2.139 -3.168 -10.846 1.00 0.00 C HETATM 86 C67 UNL 1 3.630 -3.007 -11.085 1.00 0.00 C HETATM 87 H1 UNL 1 -9.401 -5.306 3.487 1.00 0.00 H HETATM 88 H2 UNL 1 -9.178 -7.019 4.130 1.00 0.00 H HETATM 89 H3 UNL 1 -10.298 -5.878 4.899 1.00 0.00 H HETATM 90 H4 UNL 1 -8.361 -5.965 6.282 1.00 0.00 H HETATM 91 H5 UNL 1 -7.218 -6.001 4.923 1.00 0.00 H HETATM 92 H6 UNL 1 -8.954 -3.649 5.873 1.00 0.00 H HETATM 93 H7 UNL 1 -7.964 -3.552 4.387 1.00 0.00 H HETATM 94 H8 UNL 1 -7.122 -4.119 7.287 1.00 0.00 H HETATM 95 H9 UNL 1 -5.943 -4.221 5.912 1.00 0.00 H HETATM 96 H10 UNL 1 -7.512 -1.829 6.934 1.00 0.00 H HETATM 97 H11 UNL 1 -6.497 -1.708 5.497 1.00 0.00 H HETATM 98 H12 UNL 1 -4.545 -2.634 6.924 1.00 0.00 H HETATM 99 H13 UNL 1 -5.679 -2.603 8.314 1.00 0.00 H HETATM 100 H14 UNL 1 -5.123 -0.093 6.610 1.00 0.00 H HETATM 101 H15 UNL 1 -6.059 -0.240 8.113 1.00 0.00 H HETATM 102 H16 UNL 1 -4.038 -0.819 9.417 1.00 0.00 H HETATM 103 H17 UNL 1 -3.833 0.732 8.566 1.00 0.00 H HETATM 104 H18 UNL 1 -2.780 -1.978 7.701 1.00 0.00 H HETATM 105 H19 UNL 1 -2.492 -0.460 6.789 1.00 0.00 H HETATM 106 H20 UNL 1 -1.695 -1.119 9.699 1.00 0.00 H HETATM 107 H21 UNL 1 -1.486 0.486 8.957 1.00 0.00 H HETATM 108 H22 UNL 1 0.087 -0.330 7.352 1.00 0.00 H HETATM 109 H23 UNL 1 0.555 -0.775 9.001 1.00 0.00 H HETATM 110 H24 UNL 1 -0.824 -2.743 7.094 1.00 0.00 H HETATM 111 H25 UNL 1 -0.134 -3.035 8.778 1.00 0.00 H HETATM 112 H26 UNL 1 2.047 -2.587 8.113 1.00 0.00 H HETATM 113 H27 UNL 1 1.349 -3.866 7.078 1.00 0.00 H HETATM 114 H28 UNL 1 1.762 -0.883 6.376 1.00 0.00 H HETATM 115 H29 UNL 1 0.849 -2.049 5.343 1.00 0.00 H HETATM 116 H30 UNL 1 3.778 -2.074 6.228 1.00 0.00 H HETATM 117 H31 UNL 1 2.992 -3.374 5.172 1.00 0.00 H HETATM 118 H32 UNL 1 4.620 0.269 2.786 1.00 0.00 H HETATM 119 H33 UNL 1 2.998 -0.061 2.124 1.00 0.00 H HETATM 120 H34 UNL 1 5.683 -1.161 1.257 1.00 0.00 H HETATM 121 H35 UNL 1 3.583 0.859 0.150 1.00 0.00 H HETATM 122 H36 UNL 1 5.219 1.241 0.713 1.00 0.00 H HETATM 123 H37 UNL 1 5.520 3.902 -0.845 1.00 0.00 H HETATM 124 H38 UNL 1 2.338 2.768 -1.864 1.00 0.00 H HETATM 125 H39 UNL 1 3.449 3.977 -2.561 1.00 0.00 H HETATM 126 H40 UNL 1 1.263 4.045 -3.703 1.00 0.00 H HETATM 127 H41 UNL 1 3.316 2.796 -5.202 1.00 0.00 H HETATM 128 H42 UNL 1 1.854 1.108 -4.490 1.00 0.00 H HETATM 129 H43 UNL 1 0.546 2.109 -5.121 1.00 0.00 H HETATM 130 H44 UNL 1 -0.380 -2.026 -3.323 1.00 0.00 H HETATM 131 H45 UNL 1 -1.907 -0.919 -1.609 1.00 0.00 H HETATM 132 H46 UNL 1 -2.346 -1.897 -3.039 1.00 0.00 H HETATM 133 H47 UNL 1 -3.941 0.057 -1.402 1.00 0.00 H HETATM 134 H48 UNL 1 -5.059 -1.415 -3.899 1.00 0.00 H HETATM 135 H49 UNL 1 -5.976 -0.442 -2.716 1.00 0.00 H HETATM 136 H50 UNL 1 -3.500 3.541 -3.372 1.00 0.00 H HETATM 137 H51 UNL 1 -5.231 3.861 -3.606 1.00 0.00 H HETATM 138 H52 UNL 1 -5.199 2.635 -5.755 1.00 0.00 H HETATM 139 H53 UNL 1 -3.451 2.317 -5.537 1.00 0.00 H HETATM 140 H54 UNL 1 -4.670 5.114 -5.726 1.00 0.00 H HETATM 141 H55 UNL 1 -3.878 4.173 -7.064 1.00 0.00 H HETATM 142 H56 UNL 1 -1.831 3.964 -5.628 1.00 0.00 H HETATM 143 H57 UNL 1 -2.631 4.893 -4.357 1.00 0.00 H HETATM 144 H58 UNL 1 -2.752 6.885 -5.730 1.00 0.00 H HETATM 145 H59 UNL 1 -1.941 5.985 -7.136 1.00 0.00 H HETATM 146 H60 UNL 1 -0.852 6.429 -4.307 1.00 0.00 H HETATM 147 H61 UNL 1 -0.057 5.496 -5.607 1.00 0.00 H HETATM 148 H62 UNL 1 -0.088 7.583 -7.057 1.00 0.00 H HETATM 149 H63 UNL 1 -0.868 8.462 -5.701 1.00 0.00 H HETATM 150 H64 UNL 1 1.582 8.830 -5.799 1.00 0.00 H HETATM 151 H65 UNL 1 1.880 7.063 -5.680 1.00 0.00 H HETATM 152 H66 UNL 1 2.186 8.147 -3.465 1.00 0.00 H HETATM 153 H67 UNL 1 0.853 6.980 -3.419 1.00 0.00 H HETATM 154 H68 UNL 1 0.257 9.071 -2.273 1.00 0.00 H HETATM 155 H69 UNL 1 -0.778 8.869 -3.728 1.00 0.00 H HETATM 156 H70 UNL 1 0.025 10.790 -4.677 1.00 0.00 H HETATM 157 H71 UNL 1 1.717 10.306 -4.410 1.00 0.00 H HETATM 158 H72 UNL 1 0.874 11.088 -3.066 1.00 0.00 H HETATM 159 H73 UNL 1 -5.323 -3.039 1.379 1.00 0.00 H HETATM 160 H74 UNL 1 -3.954 -4.031 0.709 1.00 0.00 H HETATM 161 H75 UNL 1 -3.839 -1.619 2.582 1.00 0.00 H HETATM 162 H76 UNL 1 -3.575 -3.342 3.013 1.00 0.00 H HETATM 163 H77 UNL 1 -1.910 -2.066 0.772 1.00 0.00 H HETATM 164 H78 UNL 1 -1.678 -3.625 1.568 1.00 0.00 H HETATM 165 H79 UNL 1 -1.041 -2.396 3.659 1.00 0.00 H HETATM 166 H80 UNL 1 0.008 -2.094 2.213 1.00 0.00 H HETATM 167 H81 UNL 1 -1.440 -0.006 1.772 1.00 0.00 H HETATM 168 H82 UNL 1 -2.328 -0.421 3.251 1.00 0.00 H HETATM 169 H83 UNL 1 0.668 0.207 2.954 1.00 0.00 H HETATM 170 H84 UNL 1 -0.226 -0.067 4.543 1.00 0.00 H HETATM 171 H85 UNL 1 -1.754 1.884 3.825 1.00 0.00 H HETATM 172 H86 UNL 1 -0.758 2.014 2.373 1.00 0.00 H HETATM 173 H87 UNL 1 0.559 2.490 5.099 1.00 0.00 H HETATM 174 H88 UNL 1 1.171 2.717 3.382 1.00 0.00 H HETATM 175 H89 UNL 1 -1.270 4.117 4.504 1.00 0.00 H HETATM 176 H90 UNL 1 -0.626 4.222 2.847 1.00 0.00 H HETATM 177 H91 UNL 1 1.539 5.142 3.792 1.00 0.00 H HETATM 178 H92 UNL 1 0.759 5.078 5.453 1.00 0.00 H HETATM 179 H93 UNL 1 -0.465 6.613 3.088 1.00 0.00 H HETATM 180 H94 UNL 1 -1.092 6.448 4.742 1.00 0.00 H HETATM 181 H95 UNL 1 0.942 7.619 5.631 1.00 0.00 H HETATM 182 H96 UNL 1 0.099 8.609 4.419 1.00 0.00 H HETATM 183 H97 UNL 1 1.970 6.945 2.988 1.00 0.00 H HETATM 184 H98 UNL 1 1.997 8.736 3.192 1.00 0.00 H HETATM 185 H99 UNL 1 2.834 7.715 4.405 1.00 0.00 H HETATM 186 HA0 UNL 1 4.013 -4.085 -1.677 1.00 0.00 H HETATM 187 HA1 UNL 1 2.563 -4.047 -0.666 1.00 0.00 H HETATM 188 HA2 UNL 1 5.118 -5.726 -0.184 1.00 0.00 H HETATM 189 HA3 UNL 1 3.857 -5.585 1.021 1.00 0.00 H HETATM 190 HA4 UNL 1 2.197 -6.551 -0.682 1.00 0.00 H HETATM 191 HA5 UNL 1 3.396 -7.616 0.019 1.00 0.00 H HETATM 192 HA6 UNL 1 4.710 -7.455 -2.222 1.00 0.00 H HETATM 193 HA7 UNL 1 3.056 -8.200 -2.235 1.00 0.00 H HETATM 194 HA8 UNL 1 3.514 -6.947 -4.228 1.00 0.00 H HETATM 195 HA9 UNL 1 3.862 -5.464 -3.370 1.00 0.00 H HETATM 196 HB0 UNL 1 1.162 -6.902 -3.367 1.00 0.00 H HETATM 197 HB1 UNL 1 1.553 -5.374 -2.480 1.00 0.00 H HETATM 198 HB2 UNL 1 1.769 -5.877 -5.552 1.00 0.00 H HETATM 199 HB3 UNL 1 0.455 -5.041 -4.731 1.00 0.00 H HETATM 200 HB4 UNL 1 3.388 -4.022 -4.638 1.00 0.00 H HETATM 201 HB5 UNL 1 1.910 -3.183 -4.036 1.00 0.00 H HETATM 202 HB6 UNL 1 2.407 -4.117 -6.864 1.00 0.00 H HETATM 203 HB7 UNL 1 2.688 -2.456 -6.268 1.00 0.00 H HETATM 204 HB8 UNL 1 0.120 -2.581 -5.567 1.00 0.00 H HETATM 205 HB9 UNL 1 0.069 -4.126 -6.457 1.00 0.00 H HETATM 206 HC0 UNL 1 0.433 -1.291 -7.511 1.00 0.00 H HETATM 207 HC1 UNL 1 -0.996 -2.305 -7.564 1.00 0.00 H HETATM 208 HC2 UNL 1 0.141 -3.890 -9.164 1.00 0.00 H HETATM 209 HC3 UNL 1 -0.159 -2.264 -9.777 1.00 0.00 H HETATM 210 HC4 UNL 1 2.205 -1.619 -9.410 1.00 0.00 H HETATM 211 HC5 UNL 1 2.657 -3.232 -8.817 1.00 0.00 H HETATM 212 HC6 UNL 1 1.849 -4.212 -10.971 1.00 0.00 H HETATM 213 HC7 UNL 1 1.563 -2.481 -11.498 1.00 0.00 H HETATM 214 HC8 UNL 1 3.899 -1.964 -10.758 1.00 0.00 H HETATM 215 HC9 UNL 1 4.134 -3.743 -10.420 1.00 0.00 H HETATM 216 HD0 UNL 1 3.894 -3.130 -12.136 1.00 0.00 H CONECT 1 2 87 88 89 CONECT 2 3 90 91 CONECT 3 4 92 93 CONECT 4 5 94 95 CONECT 5 6 96 97 CONECT 6 7 98 99 CONECT 7 8 100 101 CONECT 8 9 102 103 CONECT 9 10 104 105 CONECT 10 11 106 107 CONECT 11 12 108 109 CONECT 12 13 110 111 CONECT 13 14 112 113 CONECT 14 15 114 115 CONECT 15 16 116 117 CONECT 16 17 17 18 CONECT 18 19 CONECT 19 20 118 119 CONECT 20 21 69 120 CONECT 21 22 121 122 CONECT 22 23 CONECT 23 24 24 25 26 CONECT 25 123 CONECT 26 27 CONECT 27 28 124 125 CONECT 28 29 30 126 CONECT 29 127 CONECT 30 31 128 129 CONECT 31 32 CONECT 32 33 33 34 35 CONECT 34 130 CONECT 35 36 CONECT 36 37 131 132 CONECT 37 38 53 133 CONECT 38 39 134 135 CONECT 39 40 CONECT 40 41 41 42 CONECT 42 43 136 137 CONECT 43 44 138 139 CONECT 44 45 140 141 CONECT 45 46 142 143 CONECT 46 47 144 145 CONECT 47 48 146 147 CONECT 48 49 148 149 CONECT 49 50 150 151 CONECT 50 51 152 153 CONECT 51 52 154 155 CONECT 52 156 157 158 CONECT 53 54 CONECT 54 55 55 56 CONECT 56 57 159 160 CONECT 57 58 161 162 CONECT 58 59 163 164 CONECT 59 60 165 166 CONECT 60 61 167 168 CONECT 61 62 169 170 CONECT 62 63 171 172 CONECT 63 64 173 174 CONECT 64 65 175 176 CONECT 65 66 177 178 CONECT 66 67 179 180 CONECT 67 68 181 182 CONECT 68 183 184 185 CONECT 69 70 CONECT 70 71 71 72 CONECT 72 73 186 187 CONECT 73 74 188 189 CONECT 74 75 190 191 CONECT 75 76 192 193 CONECT 76 77 194 195 CONECT 77 78 196 197 CONECT 78 79 198 199 CONECT 79 80 200 201 CONECT 80 81 202 203 CONECT 81 82 204 205 CONECT 82 83 206 207 CONECT 83 84 208 209 CONECT 84 85 210 211 CONECT 85 86 212 213 CONECT 86 214 215 216 END SMILES for #<Metabolite:0x00007fdb3c909948>[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC INCHI for #<Metabolite:0x00007fdb3c909948>InChI=1S/C67H130O17P2/c1-5-9-13-17-21-25-28-30-33-36-40-44-48-52-65(70)78-58-63(84-67(72)54-50-46-42-38-34-31-29-26-22-18-14-10-6-2)60-82-86(75,76)80-56-61(68)55-79-85(73,74)81-59-62(57-77-64(69)51-47-43-39-35-24-20-16-12-8-4)83-66(71)53-49-45-41-37-32-27-23-19-15-11-7-3/h61-63,68H,5-60H2,1-4H3,(H,73,74)(H,75,76)/t61-,62+,63+/m0/s1 3D Structure for #<Metabolite:0x00007fdb3c909948> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C67H130O17P2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1269.708 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1268.878326722 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2,3-bis(hexadecanoyloxy)propoxy][(2S)-3-({[(2R)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2,3-bis(hexadecanoyloxy)propoxy((2S)-3-{[(2R)-3-(dodecanoyloxy)-2-(tetradecanoyloxy)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)CCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H130O17P2/c1-5-9-13-17-21-25-28-30-33-36-40-44-48-52-65(70)78-58-63(84-67(72)54-50-46-42-38-34-31-29-26-22-18-14-10-6-2)60-82-86(75,76)80-56-61(68)55-79-85(73,74)81-59-62(57-77-64(69)51-47-43-39-35-24-20-16-12-8-4)83-66(71)53-49-45-41-37-32-27-23-19-15-11-7-3/h61-63,68H,5-60H2,1-4H3,(H,73,74)(H,75,76)/t61-,62+,63+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IXBTUPNADBOPPM-WJOGUDKKSA-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 | 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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| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0203634 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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