Showing metabocard for CL(8:0/a-15:0/i-16:0/a-21:0) (HMDB0122045)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-09-11 18:40:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:29:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0122045 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(8:0/a-15:0/i-16:0/a-21:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(8:0/a-15:0/i-16:0/a-21:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(8:0/a-15:0/i-16:0/a-21:0) contains one chain of octanoic acid at the C1 position, one chain of 12-methyltetradecanoic acid at the C2 position, one chain of 14-methylpentadecanoic acid at the C3 position, one chain of 18-methyleicosanoic acid at the C4 position. Cardiolipins are known to be present in all mammalian cells especially cells with a high number of mitochondria. De novo synthesis of Cardiolipins begins with condensing phosphatidic acid (PA) with cytidine-5’-triphosphate (CTP) to form cytidine-diphosphate-1,2-diacyl-sn-glycerol (CDP- DG). Glycerol-3-phosphate is subsequently added to this newly formed CDP-DG molecule to form phosphatidylglycerol phosphate (PGP), which is immediately dephosphorylated to form PG. The final step is the process of condensing the PG molecule with another CDP-DG molecule to form a new cardiolipin, which is catalyzed by cardiolipin synthase. All new cardiolipins will immediately undergo a series remodeling resulting in the common cardiolipin compositions. (PMID:16442164 ). Cardiolipin synthase shows no selectivity for fatty acyl chains used in the de novo synthesis of cardiolipin (PMID:16442164 ). Tafazzin is an important enzyme in the remodeling of cardiolipins, and opposite to cardiolipin synthase, it shows strong acyl specificity. This suggest that the specificity in cardiolipin composition is achieved through the remodeling steps. Mutation in the tafazzin gene disrupts the remodeling of cardiolipin and is the cause of Barth syndrome (BTHS), a X-linked human disease (PMID: 16973164 ). BTHS patients seems to lack acyl specificity and as a result, there are many potential cardiolipin species that can exists (PMID: 16226238 ). Common fatty acyl chains determined through methods such as gas chromatography and high-performance liquid chromatography are used to generate various cardiolipins and a representative molecule is chosen from each variation. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0122045 (CL(8:0/a-15:0/i-16:0/a-21:0))
1'-[1-octanoyl,2-12-methyltetradecanoyl-sn-glycero-3-phospho],3'-[1-14-methylpentadecanoyl,2-18-methyleicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(8:0/a-15:0/i-16:0/a-21:0)
Mrv1652309111720402D
91 90 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0122045 (CL(8:0/a-15:0/i-16:0/a-21:0))HMDB0122045
RDKit 3D
CL(8:0/a-15:0/i-16:0/a-21:0)
222221 0 0 0 0 0 0 0 0999 V2000
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-4.4792 0.9367 -3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 0.6029 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 0.9999 -2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 -1.5847 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2152 -1.2992 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3678 -0.7568 -4.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 -0.9751 -4.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9133 -3.3063 -3.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1502 -3.1673 -3.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 -4.1059 -5.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1469 -2.6459 -5.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1708 -1.2671 -6.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 -2.7137 -7.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4915 -2.5556 -5.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6145 -3.9211 -6.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 -2.4204 -8.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2125 -1.0546 -6.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8507 -3.6771 -6.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4114 -2.0967 -7.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6722 -2.9142 -4.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1833 -0.4824 -4.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8770 -0.2366 -5.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4228 -0.5854 -4.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1213 -2.4988 -4.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2167 -2.0960 -6.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7805 -3.8128 -5.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4698 6.6922 2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3305 7.2085 3.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6908 4.7653 3.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9829 5.1383 3.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6896 4.8384 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2777 4.3800 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0089 2.4155 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3723 2.4883 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7360 3.4207 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 3.3434 3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4405 0.9418 3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2092 0.8806 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 0.1219 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2248 1.5609 3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6535 1.5491 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7169 3.0040 1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 1.9680 2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1374 0.5639 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 2.2078 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6990 3.4869 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8827 0.8772 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2839 2.2868 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7492 2.6453 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4508 3.8104 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8765 1.3283 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4658 3.0169 -3.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3933 2.1533 -2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0976 3.8325 -3.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3417 1.4062 -5.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 2.8031 -5.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1371 4.3272 -5.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3491 3.0653 -5.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2453 1.7257 -7.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3004 3.5484 -8.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6455 4.1472 -6.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0132 2.4286 -7.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1041 4.5303 -8.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 3.0916 -9.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1883 2.9046 -8.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9375 3.6422 -6.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3913 1.9118 -7.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4254 -1.9127 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6729 -2.3653 -0.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6587 -4.3073 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4120 -4.1200 0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8302 -3.3743 3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 -3.3033 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4717 -5.1364 4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7481 -5.5942 2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7056 -6.0081 3.4761 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4175 -7.1998 3.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1994 -6.2243 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1089 -7.4954 1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6668 -8.7311 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0386 -7.6041 2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4758 -9.1041 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1050 -9.4960 0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1578 -6.9203 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0669 -8.1935 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9586 -7.7970 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0108 -6.4473 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2422 -6.7233 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6877 -5.0847 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8106 -4.7882 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7473 -6.3647 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8156 -4.2419 -2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8109 -4.3151 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 -6.2078 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9467 -4.5308 -3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9478 -4.9424 -1.8783 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 2 0
8 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 2 0
15 17 1 0
15 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
24 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 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 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
46 48 1 0
29 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
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
12 72 1 0
72 73 1 0
73 74 2 0
73 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
85 87 1 0
87 88 1 0
1 89 1 0
1 90 1 0
1 91 1 0
2 92 1 0
2 93 1 0
3 94 1 0
3 95 1 0
4 96 1 0
4 97 1 0
5 98 1 0
5 99 1 0
6100 1 0
6101 1 0
7102 1 0
7103 1 0
11104 1 0
11105 1 0
12106 1 6
13107 1 0
13108 1 0
17109 1 0
19110 1 0
19111 1 0
20112 1 6
21113 1 0
22114 1 0
22115 1 0
26116 1 0
28117 1 0
28118 1 0
29119 1 6
30120 1 0
30121 1 0
34122 1 0
34123 1 0
35124 1 0
35125 1 0
36126 1 0
36127 1 0
37128 1 0
37129 1 0
38130 1 0
38131 1 0
39132 1 0
39133 1 0
40134 1 0
40135 1 0
41136 1 0
41137 1 0
42138 1 0
42139 1 0
43140 1 0
43141 1 0
44142 1 0
44143 1 0
45144 1 0
45145 1 0
46146 1 0
47147 1 0
47148 1 0
47149 1 0
48150 1 0
48151 1 0
48152 1 0
52153 1 0
52154 1 0
53155 1 0
53156 1 0
54157 1 0
54158 1 0
55159 1 0
55160 1 0
56161 1 0
56162 1 0
57163 1 0
57164 1 0
58165 1 0
58166 1 0
59167 1 0
59168 1 0
60169 1 0
60170 1 0
61171 1 0
61172 1 0
62173 1 0
62174 1 0
63175 1 0
63176 1 0
64177 1 0
64178 1 0
65179 1 0
65180 1 0
66181 1 0
66182 1 0
67183 1 0
67184 1 0
68185 1 0
69186 1 0
69187 1 0
69188 1 0
70189 1 0
70190 1 0
71191 1 0
71192 1 0
71193 1 0
75194 1 0
75195 1 0
76196 1 0
76197 1 0
77198 1 0
77199 1 0
78200 1 0
78201 1 0
79202 1 0
79203 1 0
80204 1 0
80205 1 0
81206 1 0
81207 1 0
82208 1 0
82209 1 0
83210 1 0
83211 1 0
84212 1 0
84213 1 0
85214 1 0
86215 1 0
86216 1 0
86217 1 0
87218 1 0
87219 1 0
88220 1 0
88221 1 0
88222 1 0
M END
3D SDF for HMDB0122045 (CL(8:0/a-15:0/i-16:0/a-21:0))
1'-[1-octanoyl,2-12-methyltetradecanoyl-sn-glycero-3-phospho],3'-[1-14-methylpentadecanoyl,2-18-methyleicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(8:0/a-15:0/i-16:0/a-21:0)
Mrv1652309111720402D
91 90 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
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
15.6088 -5.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8947 -6.0909 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
11.3453 -10.2387 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
11.0056 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2915 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5774 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5774 -10.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8632 -10.6710 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 37 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 53 1 0 0 0 0
23 70 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
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
70 71 2 0 0 0 0
70 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
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
88 90 1 0 0 0 0
90 91 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0122045
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC(C)CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C69H134O17P2/c1-8-11-12-33-43-50-66(71)79-56-64(85-69(74)53-46-39-32-26-25-29-36-42-49-62(7)10-3)58-83-87(75,76)81-54-63(70)55-82-88(77,78)84-59-65(57-80-67(72)51-44-37-30-23-20-19-21-27-34-40-47-60(4)5)86-68(73)52-45-38-31-24-18-16-14-13-15-17-22-28-35-41-48-61(6)9-2/h60-65,70H,8-59H2,1-7H3,(H,75,76)(H,77,78)/t61?,62?,63-,64+,65+/m0/s1
> <INCHI_KEY>
VYTVNKYEPNJCTD-NMRGXEAOSA-N
> <FORMULA>
C69H134O17P2
> <MOLECULAR_WEIGHT>
1297.762
> <EXACT_MASS>
1296.909626851
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
222
> <JCHEM_AVERAGE_POLARIZABILITY>
154.74138546522755
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(18-methylicosanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.40
> <JCHEM_LOGP>
21.462193695333333
> <ALOGPS_LOGS>
-7.38
> <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>
351.5405
> <JCHEM_ROTATABLE_BOND_COUNT>
71
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.41e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propoxy)phosphoryl]oxy}propoxy((2R)-2-[(18-methylicosanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0122045 (CL(8:0/a-15:0/i-16:0/a-21:0))HMDB0122045
RDKit 3D
CL(8:0/a-15:0/i-16:0/a-21:0)
222221 0 0 0 0 0 0 0 0999 V2000
-4.3528 -3.7012 5.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8722 -3.9662 5.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2432 -3.1902 6.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7755 -3.5265 6.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0134 -2.8171 7.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1061 -1.3263 7.8713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4272 -0.7760 6.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8551 -1.0745 6.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5991 -1.6914 7.1445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4268 -0.6433 5.1697 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7715 -0.8499 4.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0122 -0.2398 3.4174 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7528 1.2483 3.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6273 1.9165 4.2761 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3947 3.5657 4.3435 P 0 0 0 0 0 5 0 0 0 0 0 0
5.7557 4.2539 4.4086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6184 3.9237 5.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 4.1900 3.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2271 4.8939 2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2564 5.3893 1.1086 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8885 6.1046 0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 6.1938 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 6.4378 0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0795 7.3596 1.1558 P 0 0 0 0 0 5 0 0 0 0 0 0
0.0789 8.7583 0.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 7.5796 2.8449 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5960 6.7362 0.6592 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 7.8083 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7944 7.4999 -0.0331 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0392 6.8831 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7099 5.4887 -1.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 4.8004 -2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4616 5.4797 -3.5633 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 3.3707 -2.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8317 2.5082 -2.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5783 1.0647 -2.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3378 0.4906 -2.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2196 -0.9615 -2.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 -1.2544 -3.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0962 -2.7460 -4.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1556 -2.9914 -5.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0954 -2.3664 -6.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6958 -2.8223 -6.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3201 -2.1657 -6.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7237 -2.5944 -6.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 -2.2922 -5.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 -0.8298 -5.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 -2.7549 -5.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5320 6.7909 0.9722 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6130 7.3142 1.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9669 8.5014 1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3969 6.6159 2.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9825 5.1820 2.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1878 4.3719 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7495 2.9205 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2702 2.8392 2.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8791 1.3917 2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4141 1.2094 2.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5252 1.9075 1.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0793 1.6721 1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 2.3772 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7209 1.9593 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7333 2.7245 -1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 2.4221 -2.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3624 2.7760 -3.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2854 2.4901 -4.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3116 3.2403 -5.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0932 2.8420 -7.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2973 3.2299 -7.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1308 3.4292 -8.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5033 2.9558 -7.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1132 -0.9139 2.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4740 -1.6625 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6706 -1.8065 1.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 -2.3230 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3285 -3.8241 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0029 -3.9144 2.5222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7615 -5.2551 3.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7581 -6.3302 2.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 -6.9003 1.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1054 -7.9874 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4042 -8.6330 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9430 -7.6693 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1918 -7.0356 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8444 -6.1174 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1374 -5.5567 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1217 -4.9448 -1.5829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 -5.1901 -2.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 -3.6497 6.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8508 -4.5075 5.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4801 -2.7433 5.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7365 -5.0419 5.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 -3.7051 4.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 -2.1219 6.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6854 -3.5115 7.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -3.3235 5.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6713 -4.6199 7.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5124 -3.1013 8.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0198 -3.1673 7.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5620 -0.9107 8.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1108 -0.9594 8.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 -1.1914 5.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2380 0.3199 6.5686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9292 -1.9483 4.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4799 -0.4201 5.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0479 -0.3976 3.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6958 1.4863 3.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9942 1.6014 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 3.1324 6.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9098 4.1749 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8466 5.6770 2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8261 4.4842 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6455 5.7674 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4710 7.1350 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6462 5.5778 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6746 7.1766 3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9162 8.4453 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 8.4916 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3331 8.5303 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3338 7.3625 -2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0448 7.0775 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5412 3.2253 -3.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 3.0148 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8083 2.8627 -2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8841 2.5971 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4433 0.4780 -2.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4792 0.9367 -3.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3019 0.6029 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4316 0.9999 -2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 -1.5847 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2152 -1.2992 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3678 -0.7568 -4.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2104 -0.9751 -4.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9133 -3.3063 -3.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
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86216 1 0
86217 1 0
87218 1 0
87219 1 0
88220 1 0
88221 1 0
88222 1 0
M END
PDB for HMDB0122045 (CL(8:0/a-15:0/i-16:0/a-21:0))HEADER PROTEIN 11-SEP-17 NONE TITLE NULL COMPND MOLECULE: 1'-[1-octanoyl,2-12-methyltetradecanoyl-sn-glycero SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-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 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 45.133 -13.578 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 30.469 -11.367 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 29.136 -12.139 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 29.136 -10.599 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 27.803 -11.370 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 22.511 -18.343 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 21.178 -19.112 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 20.544 -20.688 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 19.211 -19.917 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 17.878 -20.688 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 17.878 -19.148 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 16.545 -19.919 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 37 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 53 CONECT 23 19 70 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 CONECT 37 13 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 CONECT 53 22 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 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 67 CONECT 67 66 68 69 CONECT 68 67 CONECT 69 67 CONECT 70 23 71 72 CONECT 71 70 CONECT 72 70 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 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 90 CONECT 89 88 CONECT 90 88 91 CONECT 91 90 MASTER 0 0 0 0 0 0 0 0 91 0 180 0 END 3D PDB for HMDB0122045 (CL(8:0/a-15:0/i-16:0/a-21:0))COMPND HMDB0122045 HETATM 1 C1 UNL 1 -4.353 -3.701 5.637 1.00 0.00 C HETATM 2 C2 UNL 1 -2.872 -3.966 5.734 1.00 0.00 C HETATM 3 C3 UNL 1 -2.243 -3.190 6.887 1.00 0.00 C HETATM 4 C4 UNL 1 -0.776 -3.527 6.886 1.00 0.00 C HETATM 5 C5 UNL 1 -0.013 -2.817 7.986 1.00 0.00 C HETATM 6 C6 UNL 1 -0.106 -1.326 7.871 1.00 0.00 C HETATM 7 C7 UNL 1 0.427 -0.776 6.581 1.00 0.00 C HETATM 8 C8 UNL 1 1.855 -1.074 6.352 1.00 0.00 C HETATM 9 O1 UNL 1 2.599 -1.691 7.145 1.00 0.00 O HETATM 10 O2 UNL 1 2.427 -0.643 5.170 1.00 0.00 O HETATM 11 C9 UNL 1 3.771 -0.850 4.803 1.00 0.00 C HETATM 12 C10 UNL 1 4.012 -0.240 3.417 1.00 0.00 C HETATM 13 C11 UNL 1 3.753 1.248 3.439 1.00 0.00 C HETATM 14 O3 UNL 1 4.627 1.917 4.276 1.00 0.00 O HETATM 15 P1 UNL 1 4.395 3.566 4.343 1.00 0.00 P HETATM 16 O4 UNL 1 5.756 4.254 4.409 1.00 0.00 O HETATM 17 O5 UNL 1 3.618 3.924 5.823 1.00 0.00 O HETATM 18 O6 UNL 1 3.458 4.190 3.105 1.00 0.00 O HETATM 19 C12 UNL 1 4.227 4.894 2.160 1.00 0.00 C HETATM 20 C13 UNL 1 3.256 5.389 1.109 1.00 0.00 C HETATM 21 O7 UNL 1 3.888 6.105 0.089 1.00 0.00 O HETATM 22 C14 UNL 1 2.123 6.194 1.697 1.00 0.00 C HETATM 23 O8 UNL 1 1.206 6.438 0.644 1.00 0.00 O HETATM 24 P2 UNL 1 -0.079 7.360 1.156 1.00 0.00 P HETATM 25 O9 UNL 1 0.079 8.758 0.561 1.00 0.00 O HETATM 26 O10 UNL 1 -0.090 7.580 2.845 1.00 0.00 O HETATM 27 O11 UNL 1 -1.596 6.736 0.659 1.00 0.00 O HETATM 28 C15 UNL 1 -2.406 7.808 0.365 1.00 0.00 C HETATM 29 C16 UNL 1 -3.794 7.500 -0.033 1.00 0.00 C HETATM 30 C17 UNL 1 -4.039 6.883 -1.347 1.00 0.00 C HETATM 31 O12 UNL 1 -3.710 5.489 -1.436 1.00 0.00 O HETATM 32 C18 UNL 1 -3.957 4.800 -2.619 1.00 0.00 C HETATM 33 O13 UNL 1 -4.462 5.480 -3.563 1.00 0.00 O HETATM 34 C19 UNL 1 -3.691 3.371 -2.864 1.00 0.00 C HETATM 35 C20 UNL 1 -4.832 2.508 -2.379 1.00 0.00 C HETATM 36 C21 UNL 1 -4.578 1.065 -2.670 1.00 0.00 C HETATM 37 C22 UNL 1 -3.338 0.491 -2.079 1.00 0.00 C HETATM 38 C23 UNL 1 -3.220 -0.961 -2.370 1.00 0.00 C HETATM 39 C24 UNL 1 -3.220 -1.254 -3.830 1.00 0.00 C HETATM 40 C25 UNL 1 -3.096 -2.746 -4.107 1.00 0.00 C HETATM 41 C26 UNL 1 -3.156 -2.991 -5.571 1.00 0.00 C HETATM 42 C27 UNL 1 -2.095 -2.366 -6.408 1.00 0.00 C HETATM 43 C28 UNL 1 -0.696 -2.822 -6.079 1.00 0.00 C HETATM 44 C29 UNL 1 0.320 -2.166 -6.989 1.00 0.00 C HETATM 45 C30 UNL 1 1.724 -2.594 -6.724 1.00 0.00 C HETATM 46 C31 UNL 1 2.209 -2.292 -5.328 1.00 0.00 C HETATM 47 C32 UNL 1 2.168 -0.830 -5.018 1.00 0.00 C HETATM 48 C33 UNL 1 3.670 -2.755 -5.290 1.00 0.00 C HETATM 49 O14 UNL 1 -4.532 6.791 0.972 1.00 0.00 O HETATM 50 C34 UNL 1 -5.613 7.314 1.641 1.00 0.00 C HETATM 51 O15 UNL 1 -5.967 8.501 1.332 1.00 0.00 O HETATM 52 C35 UNL 1 -6.397 6.616 2.690 1.00 0.00 C HETATM 53 C36 UNL 1 -5.982 5.182 2.879 1.00 0.00 C HETATM 54 C37 UNL 1 -6.188 4.372 1.646 1.00 0.00 C HETATM 55 C38 UNL 1 -5.750 2.921 1.778 1.00 0.00 C HETATM 56 C39 UNL 1 -4.270 2.839 2.105 1.00 0.00 C HETATM 57 C40 UNL 1 -3.879 1.392 2.161 1.00 0.00 C HETATM 58 C41 UNL 1 -2.414 1.209 2.489 1.00 0.00 C HETATM 59 C42 UNL 1 -1.525 1.908 1.485 1.00 0.00 C HETATM 60 C43 UNL 1 -0.079 1.672 1.858 1.00 0.00 C HETATM 61 C44 UNL 1 0.866 2.377 0.927 1.00 0.00 C HETATM 62 C45 UNL 1 0.721 1.959 -0.503 1.00 0.00 C HETATM 63 C46 UNL 1 1.733 2.725 -1.327 1.00 0.00 C HETATM 64 C47 UNL 1 1.700 2.422 -2.783 1.00 0.00 C HETATM 65 C48 UNL 1 0.362 2.776 -3.386 1.00 0.00 C HETATM 66 C49 UNL 1 0.285 2.490 -4.853 1.00 0.00 C HETATM 67 C50 UNL 1 1.312 3.240 -5.673 1.00 0.00 C HETATM 68 C51 UNL 1 1.093 2.842 -7.131 1.00 0.00 C HETATM 69 C52 UNL 1 -0.297 3.230 -7.519 1.00 0.00 C HETATM 70 C53 UNL 1 2.131 3.429 -8.034 1.00 0.00 C HETATM 71 C54 UNL 1 3.503 2.956 -7.632 1.00 0.00 C HETATM 72 O16 UNL 1 3.113 -0.914 2.561 1.00 0.00 O HETATM 73 C55 UNL 1 3.474 -1.663 1.478 1.00 0.00 C HETATM 74 O17 UNL 1 4.671 -1.806 1.155 1.00 0.00 O HETATM 75 C56 UNL 1 2.427 -2.323 0.663 1.00 0.00 C HETATM 76 C57 UNL 1 2.328 -3.824 1.088 1.00 0.00 C HETATM 77 C58 UNL 1 2.003 -3.914 2.522 1.00 0.00 C HETATM 78 C59 UNL 1 1.762 -5.255 3.060 1.00 0.00 C HETATM 79 C60 UNL 1 2.758 -6.330 2.951 1.00 0.00 C HETATM 80 C61 UNL 1 3.047 -6.900 1.602 1.00 0.00 C HETATM 81 C62 UNL 1 4.105 -7.987 1.719 1.00 0.00 C HETATM 82 C63 UNL 1 4.404 -8.633 0.437 1.00 0.00 C HETATM 83 C64 UNL 1 4.943 -7.669 -0.593 1.00 0.00 C HETATM 84 C65 UNL 1 6.192 -7.036 -0.113 1.00 0.00 C HETATM 85 C66 UNL 1 6.844 -6.117 -1.057 1.00 0.00 C HETATM 86 C67 UNL 1 8.137 -5.557 -0.409 1.00 0.00 C HETATM 87 C68 UNL 1 6.122 -4.945 -1.583 1.00 0.00 C HETATM 88 C69 UNL 1 4.897 -5.190 -2.395 1.00 0.00 C HETATM 89 H1 UNL 1 -4.784 -3.650 6.642 1.00 0.00 H HETATM 90 H2 UNL 1 -4.851 -4.507 5.053 1.00 0.00 H HETATM 91 H3 UNL 1 -4.480 -2.743 5.092 1.00 0.00 H HETATM 92 H4 UNL 1 -2.736 -5.042 5.942 1.00 0.00 H HETATM 93 H5 UNL 1 -2.323 -3.705 4.801 1.00 0.00 H HETATM 94 H6 UNL 1 -2.430 -2.122 6.688 1.00 0.00 H HETATM 95 H7 UNL 1 -2.685 -3.511 7.851 1.00 0.00 H HETATM 96 H8 UNL 1 -0.330 -3.323 5.888 1.00 0.00 H HETATM 97 H9 UNL 1 -0.671 -4.620 7.072 1.00 0.00 H HETATM 98 H10 UNL 1 -0.512 -3.101 8.937 1.00 0.00 H HETATM 99 H11 UNL 1 1.020 -3.167 7.995 1.00 0.00 H HETATM 100 H12 UNL 1 0.562 -0.911 8.681 1.00 0.00 H HETATM 101 H13 UNL 1 -1.111 -0.959 8.109 1.00 0.00 H HETATM 102 H14 UNL 1 -0.131 -1.191 5.694 1.00 0.00 H HETATM 103 H15 UNL 1 0.238 0.320 6.569 1.00 0.00 H HETATM 104 H16 UNL 1 3.929 -1.948 4.711 1.00 0.00 H HETATM 105 H17 UNL 1 4.480 -0.420 5.530 1.00 0.00 H HETATM 106 H18 UNL 1 5.048 -0.398 3.101 1.00 0.00 H HETATM 107 H19 UNL 1 2.696 1.486 3.591 1.00 0.00 H HETATM 108 H20 UNL 1 3.994 1.601 2.395 1.00 0.00 H HETATM 109 H21 UNL 1 3.443 3.132 6.358 1.00 0.00 H HETATM 110 H22 UNL 1 4.910 4.175 1.652 1.00 0.00 H HETATM 111 H23 UNL 1 4.847 5.677 2.592 1.00 0.00 H HETATM 112 H24 UNL 1 2.826 4.484 0.648 1.00 0.00 H HETATM 113 H25 UNL 1 3.646 5.767 -0.804 1.00 0.00 H HETATM 114 H26 UNL 1 2.471 7.135 2.157 1.00 0.00 H HETATM 115 H27 UNL 1 1.646 5.578 2.485 1.00 0.00 H HETATM 116 H28 UNL 1 0.675 7.177 3.288 1.00 0.00 H HETATM 117 H29 UNL 1 -1.916 8.445 -0.421 1.00 0.00 H HETATM 118 H30 UNL 1 -2.464 8.492 1.265 1.00 0.00 H HETATM 119 H31 UNL 1 -4.333 8.530 -0.098 1.00 0.00 H HETATM 120 H32 UNL 1 -3.334 7.363 -2.088 1.00 0.00 H HETATM 121 H33 UNL 1 -5.045 7.078 -1.766 1.00 0.00 H HETATM 122 H34 UNL 1 -3.541 3.225 -3.952 1.00 0.00 H HETATM 123 H35 UNL 1 -2.764 3.015 -2.377 1.00 0.00 H HETATM 124 H36 UNL 1 -5.808 2.863 -2.734 1.00 0.00 H HETATM 125 H37 UNL 1 -4.884 2.597 -1.255 1.00 0.00 H HETATM 126 H38 UNL 1 -5.443 0.478 -2.294 1.00 0.00 H HETATM 127 H39 UNL 1 -4.479 0.937 -3.791 1.00 0.00 H HETATM 128 H40 UNL 1 -3.302 0.603 -0.964 1.00 0.00 H HETATM 129 H41 UNL 1 -2.432 1.000 -2.494 1.00 0.00 H HETATM 130 H42 UNL 1 -3.957 -1.585 -1.804 1.00 0.00 H HETATM 131 H43 UNL 1 -2.215 -1.299 -1.976 1.00 0.00 H HETATM 132 H44 UNL 1 -2.368 -0.757 -4.304 1.00 0.00 H HETATM 133 H45 UNL 1 -4.210 -0.975 -4.269 1.00 0.00 H HETATM 134 H46 UNL 1 -3.913 -3.306 -3.616 1.00 0.00 H HETATM 135 H47 UNL 1 -2.150 -3.167 -3.703 1.00 0.00 H HETATM 136 H48 UNL 1 -3.107 -4.106 -5.781 1.00 0.00 H HETATM 137 H49 UNL 1 -4.147 -2.646 -5.983 1.00 0.00 H HETATM 138 H50 UNL 1 -2.171 -1.267 -6.465 1.00 0.00 H HETATM 139 H51 UNL 1 -2.285 -2.714 -7.466 1.00 0.00 H HETATM 140 H52 UNL 1 -0.492 -2.556 -5.025 1.00 0.00 H HETATM 141 H53 UNL 1 -0.615 -3.921 -6.158 1.00 0.00 H HETATM 142 H54 UNL 1 0.015 -2.420 -8.022 1.00 0.00 H HETATM 143 H55 UNL 1 0.212 -1.055 -6.902 1.00 0.00 H HETATM 144 H56 UNL 1 1.851 -3.677 -6.886 1.00 0.00 H HETATM 145 H57 UNL 1 2.411 -2.097 -7.446 1.00 0.00 H HETATM 146 H58 UNL 1 1.672 -2.914 -4.606 1.00 0.00 H HETATM 147 H59 UNL 1 3.183 -0.482 -4.760 1.00 0.00 H HETATM 148 H60 UNL 1 1.877 -0.237 -5.933 1.00 0.00 H HETATM 149 H61 UNL 1 1.423 -0.585 -4.224 1.00 0.00 H HETATM 150 H62 UNL 1 4.121 -2.499 -4.307 1.00 0.00 H HETATM 151 H63 UNL 1 4.217 -2.096 -6.027 1.00 0.00 H HETATM 152 H64 UNL 1 3.781 -3.813 -5.539 1.00 0.00 H HETATM 153 H65 UNL 1 -7.470 6.692 2.358 1.00 0.00 H HETATM 154 H66 UNL 1 -6.330 7.209 3.615 1.00 0.00 H HETATM 155 H67 UNL 1 -6.691 4.765 3.655 1.00 0.00 H HETATM 156 H68 UNL 1 -4.983 5.138 3.319 1.00 0.00 H HETATM 157 H69 UNL 1 -5.690 4.838 0.775 1.00 0.00 H HETATM 158 H70 UNL 1 -7.278 4.380 1.406 1.00 0.00 H HETATM 159 H71 UNL 1 -6.009 2.415 0.832 1.00 0.00 H HETATM 160 H72 UNL 1 -6.372 2.488 2.589 1.00 0.00 H HETATM 161 H73 UNL 1 -3.736 3.421 1.358 1.00 0.00 H HETATM 162 H74 UNL 1 -4.077 3.343 3.090 1.00 0.00 H HETATM 163 H75 UNL 1 -4.441 0.942 3.026 1.00 0.00 H HETATM 164 H76 UNL 1 -4.209 0.881 1.262 1.00 0.00 H HETATM 165 H77 UNL 1 -2.204 0.122 2.468 1.00 0.00 H HETATM 166 H78 UNL 1 -2.225 1.561 3.519 1.00 0.00 H HETATM 167 H79 UNL 1 -1.654 1.549 0.468 1.00 0.00 H HETATM 168 H80 UNL 1 -1.717 3.004 1.619 1.00 0.00 H HETATM 169 H81 UNL 1 0.056 1.968 2.911 1.00 0.00 H HETATM 170 H82 UNL 1 0.137 0.564 1.821 1.00 0.00 H HETATM 171 H83 UNL 1 1.899 2.208 1.320 1.00 0.00 H HETATM 172 H84 UNL 1 0.699 3.487 1.052 1.00 0.00 H HETATM 173 H85 UNL 1 0.883 0.877 -0.579 1.00 0.00 H HETATM 174 H86 UNL 1 -0.284 2.287 -0.848 1.00 0.00 H HETATM 175 H87 UNL 1 2.749 2.645 -0.884 1.00 0.00 H HETATM 176 H88 UNL 1 1.451 3.810 -1.188 1.00 0.00 H HETATM 177 H89 UNL 1 1.877 1.328 -2.904 1.00 0.00 H HETATM 178 H90 UNL 1 2.466 3.017 -3.341 1.00 0.00 H HETATM 179 H91 UNL 1 -0.393 2.153 -2.875 1.00 0.00 H HETATM 180 H92 UNL 1 0.098 3.833 -3.142 1.00 0.00 H HETATM 181 H93 UNL 1 0.342 1.406 -5.015 1.00 0.00 H HETATM 182 H94 UNL 1 -0.714 2.803 -5.248 1.00 0.00 H HETATM 183 H95 UNL 1 1.137 4.327 -5.622 1.00 0.00 H HETATM 184 H96 UNL 1 2.349 3.065 -5.360 1.00 0.00 H HETATM 185 H97 UNL 1 1.245 1.726 -7.167 1.00 0.00 H HETATM 186 H98 UNL 1 -0.300 3.548 -8.598 1.00 0.00 H HETATM 187 H99 UNL 1 -0.645 4.147 -6.960 1.00 0.00 H HETATM 188 HA0 UNL 1 -1.013 2.429 -7.313 1.00 0.00 H HETATM 189 HA1 UNL 1 2.104 4.530 -8.054 1.00 0.00 H HETATM 190 HA2 UNL 1 1.880 3.092 -9.067 1.00 0.00 H HETATM 191 HA3 UNL 1 4.188 2.905 -8.498 1.00 0.00 H HETATM 192 HA4 UNL 1 3.938 3.642 -6.876 1.00 0.00 H HETATM 193 HA5 UNL 1 3.391 1.912 -7.260 1.00 0.00 H HETATM 194 HA6 UNL 1 1.425 -1.913 0.779 1.00 0.00 H HETATM 195 HA7 UNL 1 2.673 -2.365 -0.404 1.00 0.00 H HETATM 196 HA8 UNL 1 1.659 -4.307 0.383 1.00 0.00 H HETATM 197 HA9 UNL 1 3.412 -4.120 0.980 1.00 0.00 H HETATM 198 HB0 UNL 1 2.830 -3.374 3.086 1.00 0.00 H HETATM 199 HB1 UNL 1 1.053 -3.303 2.721 1.00 0.00 H HETATM 200 HB2 UNL 1 1.472 -5.136 4.166 1.00 0.00 H HETATM 201 HB3 UNL 1 0.748 -5.594 2.634 1.00 0.00 H HETATM 202 HB4 UNL 1 3.706 -6.008 3.476 1.00 0.00 H HETATM 203 HB5 UNL 1 2.417 -7.200 3.610 1.00 0.00 H HETATM 204 HB6 UNL 1 3.199 -6.224 0.785 1.00 0.00 H HETATM 205 HB7 UNL 1 2.109 -7.495 1.299 1.00 0.00 H HETATM 206 HB8 UNL 1 3.667 -8.731 2.440 1.00 0.00 H HETATM 207 HB9 UNL 1 5.039 -7.604 2.186 1.00 0.00 H HETATM 208 HC0 UNL 1 3.476 -9.104 -0.001 1.00 0.00 H HETATM 209 HC1 UNL 1 5.105 -9.496 0.566 1.00 0.00 H HETATM 210 HC2 UNL 1 4.158 -6.920 -0.747 1.00 0.00 H HETATM 211 HC3 UNL 1 5.067 -8.194 -1.573 1.00 0.00 H HETATM 212 HC4 UNL 1 6.959 -7.797 0.209 1.00 0.00 H HETATM 213 HC5 UNL 1 6.011 -6.447 0.840 1.00 0.00 H HETATM 214 HC6 UNL 1 7.242 -6.723 -1.936 1.00 0.00 H HETATM 215 HC7 UNL 1 8.688 -5.085 -1.256 1.00 0.00 H HETATM 216 HC8 UNL 1 7.811 -4.788 0.302 1.00 0.00 H HETATM 217 HC9 UNL 1 8.747 -6.365 0.003 1.00 0.00 H HETATM 218 HD0 UNL 1 6.816 -4.242 -2.144 1.00 0.00 H HETATM 219 HD1 UNL 1 5.811 -4.315 -0.699 1.00 0.00 H HETATM 220 HD2 UNL 1 4.896 -6.208 -2.823 1.00 0.00 H HETATM 221 HD3 UNL 1 4.947 -4.531 -3.338 1.00 0.00 H HETATM 222 HD4 UNL 1 3.948 -4.942 -1.878 1.00 0.00 H CONECT 1 2 89 90 91 CONECT 2 3 92 93 CONECT 3 4 94 95 CONECT 4 5 96 97 CONECT 5 6 98 99 CONECT 6 7 100 101 CONECT 7 8 102 103 CONECT 8 9 9 10 CONECT 10 11 CONECT 11 12 104 105 CONECT 12 13 72 106 CONECT 13 14 107 108 CONECT 14 15 CONECT 15 16 16 17 18 CONECT 17 109 CONECT 18 19 CONECT 19 20 110 111 CONECT 20 21 22 112 CONECT 21 113 CONECT 22 23 114 115 CONECT 23 24 CONECT 24 25 25 26 27 CONECT 26 116 CONECT 27 28 CONECT 28 29 117 118 CONECT 29 30 49 119 CONECT 30 31 120 121 CONECT 31 32 CONECT 32 33 33 34 CONECT 34 35 122 123 CONECT 35 36 124 125 CONECT 36 37 126 127 CONECT 37 38 128 129 CONECT 38 39 130 131 CONECT 39 40 132 133 CONECT 40 41 134 135 CONECT 41 42 136 137 CONECT 42 43 138 139 CONECT 43 44 140 141 CONECT 44 45 142 143 CONECT 45 46 144 145 CONECT 46 47 48 146 CONECT 47 147 148 149 CONECT 48 150 151 152 CONECT 49 50 CONECT 50 51 51 52 CONECT 52 53 153 154 CONECT 53 54 155 156 CONECT 54 55 157 158 CONECT 55 56 159 160 CONECT 56 57 161 162 CONECT 57 58 163 164 CONECT 58 59 165 166 CONECT 59 60 167 168 CONECT 60 61 169 170 CONECT 61 62 171 172 CONECT 62 63 173 174 CONECT 63 64 175 176 CONECT 64 65 177 178 CONECT 65 66 179 180 CONECT 66 67 181 182 CONECT 67 68 183 184 CONECT 68 69 70 185 CONECT 69 186 187 188 CONECT 70 71 189 190 CONECT 71 191 192 193 CONECT 72 73 CONECT 73 74 74 75 CONECT 75 76 194 195 CONECT 76 77 196 197 CONECT 77 78 198 199 CONECT 78 79 200 201 CONECT 79 80 202 203 CONECT 80 81 204 205 CONECT 81 82 206 207 CONECT 82 83 208 209 CONECT 83 84 210 211 CONECT 84 85 212 213 CONECT 85 86 87 214 CONECT 86 215 216 217 CONECT 87 88 218 219 CONECT 88 220 221 222 END SMILES for HMDB0122045 (CL(8:0/a-15:0/i-16:0/a-21:0))[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC(C)CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC INCHI for HMDB0122045 (CL(8:0/a-15:0/i-16:0/a-21:0))InChI=1S/C69H134O17P2/c1-8-11-12-33-43-50-66(71)79-56-64(85-69(74)53-46-39-32-26-25-29-36-42-49-62(7)10-3)58-83-87(75,76)81-54-63(70)55-82-88(77,78)84-59-65(57-80-67(72)51-44-37-30-23-20-19-21-27-34-40-47-60(4)5)86-68(73)52-45-38-31-24-18-16-14-13-15-17-22-28-35-41-48-61(6)9-2/h60-65,70H,8-59H2,1-7H3,(H,75,76)(H,77,78)/t61?,62?,63-,64+,65+/m0/s1 3D Structure for HMDB0122045 (CL(8:0/a-15:0/i-16:0/a-21:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C69H134O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1297.762 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1296.909626851 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S)-2-hydroxy-3-({hydroxy[(2R)-2-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propoxy]phosphoryl}oxy)propoxy][(2R)-2-[(18-methylicosanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-hydroxy-3-{[hydroxy((2R)-2-[(12-methyltetradecanoyl)oxy]-3-(octanoyloxy)propoxy)phosphoryl]oxy}propoxy((2R)-2-[(18-methylicosanoyl)oxy]-3-[(14-methylpentadecanoyl)oxy]propoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC(C)CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H134O17P2/c1-8-11-12-33-43-50-66(71)79-56-64(85-69(74)53-46-39-32-26-25-29-36-42-49-62(7)10-3)58-83-87(75,76)81-54-63(70)55-82-88(77,78)84-59-65(57-80-67(72)51-44-37-30-23-20-19-21-27-34-40-47-60(4)5)86-68(73)52-45-38-31-24-18-16-14-13-15-17-22-28-35-41-48-61(6)9-2/h60-65,70H,8-59H2,1-7H3,(H,75,76)(H,77,78)/t61?,62?,63-,64+,65+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VYTVNKYEPNJCTD-NMRGXEAOSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Health effect
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| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS Spectra
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | 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 | 131828642 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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