Showing metabocard for CL(8:0/10:0/10:0/a-21:0) (HMDB0117452)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-09-11 03:29:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:27:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0117452 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(8:0/10:0/10:0/a-21:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(8:0/10:0/10:0/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(8:0/10:0/10:0/a-21:0) contains one chain of octanoic acid at the C1 position, two chains of decanoic acid at the C2 and C3 positions, 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 HMDB0117452 (CL(8:0/10:0/10:0/a-21:0))
1'-[1-octanoyl,2-decanoyl-sn-glycero-3-phospho],3'-[1-decanoyl,2-18-methyleicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(8:0/10:0/10:0/a-21:0)
Mrv1652309111705292D
80 79 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
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M END
3D MOL for HMDB0117452 (CL(8:0/10:0/10:0/a-21:0))HMDB0117452
RDKit 3D
CL(8:0/10:0/10:0/a-21:0)
189188 0 0 0 0 0 0 0 0999 V2000
6.6420 5.9114 2.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3357 6.1869 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8097 6.3570 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1323 5.0884 1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 5.1760 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1261 6.2843 2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 6.4023 2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0738 5.1618 2.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5865 5.3776 2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0103 5.6589 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9627 6.8187 0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3241 3.4412 -1.2321 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.4547 -0.3386 2.1247 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 1.1072 3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2974 0.6769 4.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1483 -0.9070 6.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0927 -2.4162 8.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -2.8923 10.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1517 -0.3532 -2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6417 -1.7435 -2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 -2.2721 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 -3.6993 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4718 -4.1494 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 -4.2489 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 -5.2633 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8620 -5.5150 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4160 -4.4452 -1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1687 -4.0711 -4.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4003 4.8476 3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7630 5.9898 2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1186 6.6024 3.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8179 7.0962 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6058 5.2891 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 7.2254 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5281 6.6113 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5318 4.2270 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3769 4.9055 2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2061 4.2062 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 5.3161 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 7.2461 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 6.1522 3.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3151 7.2439 3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1575 4.9698 3.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 4.2703 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9081 -2.0392 8.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -3.2965 7.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -2.0210 10.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 -3.2984 10.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 -4.8988 10.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 -3.6581 10.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5452 -4.1086 9.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1381 0.8856 -2.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7444 2.3754 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 0.4071 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6457 1.9862 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 1.6000 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4458 0.3726 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 -0.4725 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 -0.0370 -3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 -2.3734 -2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 -1.7799 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 -2.2367 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0382 -1.5806 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7928 -3.7580 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1797 -4.3563 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 -5.1846 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9855 -3.5422 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4333 -3.2319 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0919 -4.4212 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 -6.2903 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8097 -5.1378 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 -6.3905 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9141 -5.9571 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3864 -4.1199 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7994 -3.5685 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7375 -5.5915 -3.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4201 -5.8213 -3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5465 -4.5832 -5.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1019 -3.6222 -3.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0630 -2.2606 -3.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8374 -2.2929 -5.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 -4.0696 -4.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 -3.9303 -6.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 -1.5852 -4.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3788 -0.5093 -6.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4507 -1.8083 -7.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0224 -0.7628 -7.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2739 -1.7941 -6.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1638 -3.1960 -7.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7098 -4.4759 -6.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0454 -3.1061 -5.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5009 -3.9601 -4.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
17 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
26 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
31 43 1 0
43 44 1 0
44 45 2 0
44 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
52 53 1 0
53 54 1 0
14 55 1 0
55 56 1 0
56 57 2 0
56 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
69 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 0
2 82 1 0
3 83 1 0
3 84 1 0
4 85 1 0
4 86 1 0
5 87 1 0
5 88 1 0
6 89 1 0
6 90 1 0
7 91 1 0
7 92 1 0
8 93 1 0
8 94 1 0
9 95 1 0
9 96 1 0
13 97 1 0
13 98 1 0
14 99 1 6
15100 1 0
15101 1 0
19102 1 0
21103 1 0
21104 1 0
22105 1 1
23106 1 0
24107 1 0
24108 1 0
28109 1 0
30110 1 0
30111 1 0
31112 1 6
32113 1 0
32114 1 0
36115 1 0
36116 1 0
37117 1 0
37118 1 0
38119 1 0
38120 1 0
39121 1 0
39122 1 0
40123 1 0
40124 1 0
41125 1 0
41126 1 0
42127 1 0
42128 1 0
42129 1 0
46130 1 0
46131 1 0
47132 1 0
47133 1 0
48134 1 0
48135 1 0
49136 1 0
49137 1 0
50138 1 0
50139 1 0
51140 1 0
51141 1 0
52142 1 0
52143 1 0
53144 1 0
53145 1 0
54146 1 0
54147 1 0
54148 1 0
58149 1 0
58150 1 0
59151 1 0
59152 1 0
60153 1 0
60154 1 0
61155 1 0
61156 1 0
62157 1 0
62158 1 0
63159 1 0
63160 1 0
64161 1 0
64162 1 0
65163 1 0
65164 1 0
66165 1 0
66166 1 0
67167 1 0
67168 1 0
68169 1 0
68170 1 0
69171 1 0
69172 1 0
70173 1 0
70174 1 0
71175 1 0
71176 1 0
72177 1 0
72178 1 0
73179 1 0
73180 1 0
74181 1 0
75182 1 0
75183 1 0
75184 1 0
76185 1 0
76186 1 0
77187 1 0
77188 1 0
77189 1 0
M END
3D SDF for HMDB0117452 (CL(8:0/10:0/10:0/a-21:0))
1'-[1-octanoyl,2-decanoyl-sn-glycero-3-phospho],3'-[1-decanoyl,2-18-methyleicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(8:0/10:0/10:0/a-21:0)
Mrv1652309111705292D
80 79 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
21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3430 -8.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6288 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9147 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9159 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7173 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0032 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2890 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5749 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8608 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1467 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4326 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7185 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0044 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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 48 1 0 0 0 0
23 59 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
48 49 2 0 0 0 0
48 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
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
59 60 2 0 0 0 0
59 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
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
77 79 1 0 0 0 0
79 80 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0117452
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C58H112O17P2/c1-6-10-13-16-26-32-37-42-56(61)69-48-54(75-58(63)44-39-34-29-25-23-21-19-18-20-22-24-28-31-35-40-51(5)9-4)50-73-77(66,67)71-46-52(59)45-70-76(64,65)72-49-53(47-68-55(60)41-36-30-15-12-8-3)74-57(62)43-38-33-27-17-14-11-7-2/h51-54,59H,6-50H2,1-5H3,(H,64,65)(H,66,67)/t51?,52-,53+,54+/m0/s1
> <INCHI_KEY>
KMPFIDCBUKSQFB-DGDUMBPVSA-N
> <FORMULA>
C58H112O17P2
> <MOLECULAR_WEIGHT>
1143.465
> <EXACT_MASS>
1142.737476142
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
189
> <JCHEM_AVERAGE_POLARIZABILITY>
132.29294327697193
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-3-(decanoyloxy)-2-[(18-methylicosanoyl)oxy]propoxy][(2S)-3-({[(2R)-2-(decanoyloxy)-3-(octanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
7.85
> <JCHEM_LOGP>
16.887037517666663
> <ALOGPS_LOGS>
-6.54
> <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>
301.03430000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
62
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.28e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(decanoyloxy)-2-[(18-methylicosanoyl)oxy]propoxy((2S)-3-{[(2R)-2-(decanoyloxy)-3-(octanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0117452 (CL(8:0/10:0/10:0/a-21:0))HMDB0117452
RDKit 3D
CL(8:0/10:0/10:0/a-21:0)
189188 0 0 0 0 0 0 0 0999 V2000
6.6420 5.9114 2.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3357 6.1869 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8097 6.3570 1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1323 5.0884 1.7111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 5.1760 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1261 6.2843 2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6082 6.4023 2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0738 5.1618 2.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5865 5.3776 2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0103 5.6589 1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9627 6.8187 0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 4.6437 0.6226 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8887 4.8712 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3241 3.4412 -1.2321 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5969 3.0948 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2080 1.9056 -0.9691 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7639 1.8908 -0.2833 P 0 0 0 0 0 5 0 0 0 0 0 0
-7.0086 3.2002 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8862 1.9370 -1.5796 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1179 0.6171 0.6829 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0998 -0.2837 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5385 -1.4436 1.7745 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6266 -2.0514 1.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3948 -2.3210 1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4605 -3.4532 2.7526 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8476 -4.1440 2.7340 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.5122 -4.3784 4.1796 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0121 -5.6434 1.9886 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8816 -3.1587 1.8872 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5823 -3.2486 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2615 -1.9496 0.7843 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9919 -2.2028 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0388 -1.2023 -1.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7858 -1.4794 -2.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3801 -2.6120 -2.6263 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9708 -0.5759 -3.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9826 -1.1415 -4.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3802 -0.4602 -5.8966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 -0.1978 -7.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2948 0.6882 -6.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6827 2.1153 -6.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3893 2.8989 -6.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6578 -0.8516 1.5812 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7734 -0.0449 2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4547 -0.3386 2.1247 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 1.1072 3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2974 0.6769 4.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0063 0.0975 5.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1670 -0.3194 6.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 -0.9070 6.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 -1.3614 8.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0927 -2.4162 8.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 -2.8923 10.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9939 -3.9519 10.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1527 2.6988 -1.0791 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3376 2.4155 -2.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0618 1.7233 -2.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5226 1.1489 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9082 0.6781 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1517 -0.3532 -2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6417 -1.7435 -2.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 -2.2721 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8868 -3.6993 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4718 -4.1494 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9261 -4.2489 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7127 -5.2633 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8620 -5.5150 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4160 -4.4452 -1.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1687 -4.0711 -4.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2911 -2.9028 -4.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8650 -2.7108 -6.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0296 -3.5909 -5.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4003 4.8476 3.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7630 5.9898 2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1186 6.6024 3.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8179 7.0962 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6058 5.2891 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5525 7.2254 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5281 6.6113 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5318 4.2270 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3769 4.9055 2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2061 4.2062 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3160 5.3161 0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 7.2461 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 6.1522 3.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3151 7.2439 3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3123 6.6126 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1575 4.9698 3.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2109 4.2703 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0771 4.4289 3.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9142 0.5324 -5.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0993 0.2701 -7.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1622 -1.1762 -7.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8779 0.8251 -7.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4596 0.3706 -6.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2107 2.1784 -5.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3127 2.6003 -7.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6706 2.3593 -5.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 3.9178 -5.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 3.0213 -7.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1069 1.5289 2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 1.9399 3.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 -0.0893 4.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6431 1.5295 5.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2493 -0.7851 4.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7804 0.8675 4.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 -1.0254 6.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4291 0.5908 7.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 -0.2063 6.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 -1.8367 6.3110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1549 -1.7399 8.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9193 -0.4955 9.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9081 -2.0392 8.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 -3.2965 7.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -2.0210 10.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 -3.2984 10.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 -4.8988 10.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 -3.6581 10.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7444 2.3754 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 0.4071 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6457 1.9862 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 1.6000 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4458 0.3726 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 -0.4725 -2.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 -0.0370 -3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9074 -2.3734 -2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5352 -1.7799 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3785 -2.2367 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0382 -1.5806 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7928 -3.7580 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1797 -4.3563 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 -5.1846 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9855 -3.5422 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4333 -3.2319 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0919 -4.4212 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 -6.2903 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8097 -5.1378 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 -6.3905 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9141 -5.9571 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3864 -4.1199 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7994 -3.5685 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7375 -5.5915 -3.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4201 -5.8213 -3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5465 -4.5832 -5.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.0630 -2.2606 -3.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4582 -4.0696 -4.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 -3.9303 -6.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 -1.5852 -4.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3788 -0.5093 -6.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4507 -1.8083 -7.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0224 -0.7628 -7.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2739 -1.7941 -6.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1638 -3.1960 -7.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7098 -4.4759 -6.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0454 -3.1061 -5.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5009 -3.9601 -4.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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9 10 1 0
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12 13 1 0
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15100 1 0
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19102 1 0
21103 1 0
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22105 1 1
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28109 1 0
30110 1 0
30111 1 0
31112 1 6
32113 1 0
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36115 1 0
36116 1 0
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38120 1 0
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40123 1 0
40124 1 0
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50138 1 0
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77188 1 0
77189 1 0
M END
PDB for HMDB0117452 (CL(8:0/10:0/10:0/a-21:0))HEADER PROTEIN 11-SEP-17 NONE TITLE NULL COMPND MOLECULE: 1'-[1-octanoyl,2-decanoyl-sn-glycero-3-phospho],3' 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 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 20.544 -20.688 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 19.211 -19.917 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 17.878 -20.688 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 17.878 -19.148 0.000 0.00 0.00 C+0 HETATM 80 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 48 CONECT 23 19 59 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 CONECT 48 22 49 50 CONECT 49 48 CONECT 50 48 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 CONECT 59 23 60 61 CONECT 60 59 CONECT 61 59 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 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 CONECT 80 79 MASTER 0 0 0 0 0 0 0 0 80 0 158 0 END 3D PDB for HMDB0117452 (CL(8:0/10:0/10:0/a-21:0))COMPND HMDB0117452 HETATM 1 C1 UNL 1 6.642 5.911 2.799 1.00 0.00 C HETATM 2 C2 UNL 1 6.336 6.187 1.355 1.00 0.00 C HETATM 3 C3 UNL 1 4.810 6.357 1.253 1.00 0.00 C HETATM 4 C4 UNL 1 4.132 5.088 1.711 1.00 0.00 C HETATM 5 C5 UNL 1 2.640 5.176 1.620 1.00 0.00 C HETATM 6 C6 UNL 1 2.126 6.284 2.473 1.00 0.00 C HETATM 7 C7 UNL 1 0.608 6.402 2.424 1.00 0.00 C HETATM 8 C8 UNL 1 -0.074 5.162 2.898 1.00 0.00 C HETATM 9 C9 UNL 1 -1.586 5.378 2.816 1.00 0.00 C HETATM 10 C10 UNL 1 -2.010 5.659 1.445 1.00 0.00 C HETATM 11 O1 UNL 1 -1.963 6.819 0.984 1.00 0.00 O HETATM 12 O2 UNL 1 -2.475 4.644 0.623 1.00 0.00 O HETATM 13 C11 UNL 1 -2.889 4.871 -0.708 1.00 0.00 C HETATM 14 C12 UNL 1 -3.324 3.441 -1.232 1.00 0.00 C HETATM 15 C13 UNL 1 -4.597 3.095 -0.639 1.00 0.00 C HETATM 16 O3 UNL 1 -5.208 1.906 -0.969 1.00 0.00 O HETATM 17 P1 UNL 1 -6.764 1.891 -0.283 1.00 0.00 P HETATM 18 O4 UNL 1 -7.009 3.200 0.481 1.00 0.00 O HETATM 19 O5 UNL 1 -7.886 1.937 -1.580 1.00 0.00 O HETATM 20 O6 UNL 1 -7.118 0.617 0.683 1.00 0.00 O HETATM 21 C14 UNL 1 -6.100 -0.284 0.832 1.00 0.00 C HETATM 22 C15 UNL 1 -6.539 -1.444 1.775 1.00 0.00 C HETATM 23 O7 UNL 1 -7.627 -2.051 1.168 1.00 0.00 O HETATM 24 C16 UNL 1 -5.395 -2.321 1.987 1.00 0.00 C HETATM 25 O8 UNL 1 -5.460 -3.453 2.753 1.00 0.00 O HETATM 26 P2 UNL 1 -3.848 -4.144 2.734 1.00 0.00 P HETATM 27 O9 UNL 1 -3.512 -4.378 4.180 1.00 0.00 O HETATM 28 O10 UNL 1 -4.012 -5.643 1.989 1.00 0.00 O HETATM 29 O11 UNL 1 -2.882 -3.159 1.887 1.00 0.00 O HETATM 30 C17 UNL 1 -1.582 -3.249 1.698 1.00 0.00 C HETATM 31 C18 UNL 1 -1.262 -1.950 0.784 1.00 0.00 C HETATM 32 C19 UNL 1 -1.992 -2.203 -0.444 1.00 0.00 C HETATM 33 O12 UNL 1 -2.039 -1.202 -1.444 1.00 0.00 O HETATM 34 C20 UNL 1 -2.786 -1.479 -2.573 1.00 0.00 C HETATM 35 O13 UNL 1 -3.380 -2.612 -2.626 1.00 0.00 O HETATM 36 C21 UNL 1 -2.971 -0.576 -3.747 1.00 0.00 C HETATM 37 C22 UNL 1 -3.983 -1.142 -4.674 1.00 0.00 C HETATM 38 C23 UNL 1 -4.380 -0.460 -5.897 1.00 0.00 C HETATM 39 C24 UNL 1 -3.460 -0.198 -7.004 1.00 0.00 C HETATM 40 C25 UNL 1 -2.295 0.688 -6.860 1.00 0.00 C HETATM 41 C26 UNL 1 -2.683 2.115 -6.481 1.00 0.00 C HETATM 42 C27 UNL 1 -1.389 2.899 -6.417 1.00 0.00 C HETATM 43 O14 UNL 1 -1.658 -0.852 1.581 1.00 0.00 O HETATM 44 C28 UNL 1 -0.773 -0.045 2.255 1.00 0.00 C HETATM 45 O15 UNL 1 0.455 -0.339 2.125 1.00 0.00 O HETATM 46 C29 UNL 1 -1.141 1.107 3.100 1.00 0.00 C HETATM 47 C30 UNL 1 -1.297 0.677 4.566 1.00 0.00 C HETATM 48 C31 UNL 1 -0.006 0.098 5.038 1.00 0.00 C HETATM 49 C32 UNL 1 -0.167 -0.319 6.488 1.00 0.00 C HETATM 50 C33 UNL 1 1.148 -0.907 6.921 1.00 0.00 C HETATM 51 C34 UNL 1 1.140 -1.361 8.359 1.00 0.00 C HETATM 52 C35 UNL 1 0.093 -2.416 8.563 1.00 0.00 C HETATM 53 C36 UNL 1 0.080 -2.892 10.012 1.00 0.00 C HETATM 54 C37 UNL 1 -0.994 -3.952 10.177 1.00 0.00 C HETATM 55 O16 UNL 1 -2.153 2.699 -1.079 1.00 0.00 O HETATM 56 C38 UNL 1 -1.338 2.416 -2.158 1.00 0.00 C HETATM 57 O17 UNL 1 -1.810 2.862 -3.279 1.00 0.00 O HETATM 58 C39 UNL 1 -0.062 1.723 -2.211 1.00 0.00 C HETATM 59 C40 UNL 1 0.523 1.149 -0.975 1.00 0.00 C HETATM 60 C41 UNL 1 1.908 0.678 -1.276 1.00 0.00 C HETATM 61 C42 UNL 1 2.152 -0.353 -2.277 1.00 0.00 C HETATM 62 C43 UNL 1 1.642 -1.743 -2.018 1.00 0.00 C HETATM 63 C44 UNL 1 2.280 -2.272 -0.751 1.00 0.00 C HETATM 64 C45 UNL 1 1.887 -3.699 -0.433 1.00 0.00 C HETATM 65 C46 UNL 1 2.472 -4.149 0.851 1.00 0.00 C HETATM 66 C47 UNL 1 3.926 -4.249 1.010 1.00 0.00 C HETATM 67 C48 UNL 1 4.713 -5.263 0.335 1.00 0.00 C HETATM 68 C49 UNL 1 4.862 -5.515 -1.072 1.00 0.00 C HETATM 69 C50 UNL 1 5.416 -4.445 -1.947 1.00 0.00 C HETATM 70 C51 UNL 1 5.630 -5.037 -3.353 1.00 0.00 C HETATM 71 C52 UNL 1 6.169 -4.071 -4.324 1.00 0.00 C HETATM 72 C53 UNL 1 5.291 -2.903 -4.686 1.00 0.00 C HETATM 73 C54 UNL 1 4.011 -3.373 -5.347 1.00 0.00 C HETATM 74 C55 UNL 1 3.149 -2.227 -5.726 1.00 0.00 C HETATM 75 C56 UNL 1 3.859 -1.282 -6.702 1.00 0.00 C HETATM 76 C57 UNL 1 1.865 -2.711 -6.374 1.00 0.00 C HETATM 77 C58 UNL 1 1.030 -3.591 -5.508 1.00 0.00 C HETATM 78 H1 UNL 1 6.400 4.848 3.017 1.00 0.00 H HETATM 79 H2 UNL 1 7.763 5.990 2.903 1.00 0.00 H HETATM 80 H3 UNL 1 6.119 6.602 3.479 1.00 0.00 H HETATM 81 H4 UNL 1 6.818 7.096 0.974 1.00 0.00 H HETATM 82 H5 UNL 1 6.606 5.289 0.739 1.00 0.00 H HETATM 83 H6 UNL 1 4.552 7.225 1.916 1.00 0.00 H HETATM 84 H7 UNL 1 4.528 6.611 0.227 1.00 0.00 H HETATM 85 H8 UNL 1 4.532 4.227 1.117 1.00 0.00 H HETATM 86 H9 UNL 1 4.377 4.905 2.795 1.00 0.00 H HETATM 87 H10 UNL 1 2.206 4.206 2.004 1.00 0.00 H HETATM 88 H11 UNL 1 2.316 5.316 0.547 1.00 0.00 H HETATM 89 H12 UNL 1 2.580 7.246 2.114 1.00 0.00 H HETATM 90 H13 UNL 1 2.449 6.152 3.520 1.00 0.00 H HETATM 91 H14 UNL 1 0.315 7.244 3.089 1.00 0.00 H HETATM 92 H15 UNL 1 0.312 6.613 1.375 1.00 0.00 H HETATM 93 H16 UNL 1 0.158 4.970 3.958 1.00 0.00 H HETATM 94 H17 UNL 1 0.211 4.270 2.301 1.00 0.00 H HETATM 95 H18 UNL 1 -1.828 6.245 3.439 1.00 0.00 H HETATM 96 H19 UNL 1 -2.077 4.429 3.175 1.00 0.00 H HETATM 97 H20 UNL 1 -1.994 5.088 -1.314 1.00 0.00 H HETATM 98 H21 UNL 1 -3.722 5.560 -0.825 1.00 0.00 H HETATM 99 H22 UNL 1 -3.439 3.657 -2.345 1.00 0.00 H HETATM 100 H23 UNL 1 -4.505 3.199 0.484 1.00 0.00 H HETATM 101 H24 UNL 1 -5.348 3.931 -0.871 1.00 0.00 H HETATM 102 H25 UNL 1 -7.678 1.153 -2.167 1.00 0.00 H HETATM 103 H26 UNL 1 -5.159 0.171 1.208 1.00 0.00 H HETATM 104 H27 UNL 1 -5.863 -0.750 -0.163 1.00 0.00 H HETATM 105 H28 UNL 1 -6.927 -0.919 2.668 1.00 0.00 H HETATM 106 H29 UNL 1 -8.434 -2.045 1.742 1.00 0.00 H HETATM 107 H30 UNL 1 -4.476 -1.696 2.254 1.00 0.00 H HETATM 108 H31 UNL 1 -5.084 -2.702 0.954 1.00 0.00 H HETATM 109 H32 UNL 1 -3.258 -6.212 2.284 1.00 0.00 H HETATM 110 H33 UNL 1 -0.891 -3.216 2.537 1.00 0.00 H HETATM 111 H34 UNL 1 -1.304 -4.070 1.008 1.00 0.00 H HETATM 112 H35 UNL 1 -0.188 -2.004 0.737 1.00 0.00 H HETATM 113 H36 UNL 1 -1.452 -3.065 -0.970 1.00 0.00 H HETATM 114 H37 UNL 1 -3.031 -2.569 -0.245 1.00 0.00 H HETATM 115 H38 UNL 1 -3.215 0.443 -3.452 1.00 0.00 H HETATM 116 H39 UNL 1 -1.971 -0.581 -4.250 1.00 0.00 H HETATM 117 H40 UNL 1 -3.695 -2.219 -4.964 1.00 0.00 H HETATM 118 H41 UNL 1 -4.918 -1.337 -4.039 1.00 0.00 H HETATM 119 H42 UNL 1 -4.914 0.532 -5.683 1.00 0.00 H HETATM 120 H43 UNL 1 -5.260 -1.043 -6.364 1.00 0.00 H HETATM 121 H44 UNL 1 -4.099 0.270 -7.838 1.00 0.00 H HETATM 122 H45 UNL 1 -3.162 -1.176 -7.516 1.00 0.00 H HETATM 123 H46 UNL 1 -1.878 0.825 -7.925 1.00 0.00 H HETATM 124 H47 UNL 1 -1.460 0.371 -6.252 1.00 0.00 H HETATM 125 H48 UNL 1 -3.211 2.178 -5.533 1.00 0.00 H HETATM 126 H49 UNL 1 -3.313 2.600 -7.262 1.00 0.00 H HETATM 127 H50 UNL 1 -0.671 2.359 -5.790 1.00 0.00 H HETATM 128 H51 UNL 1 -1.554 3.918 -5.986 1.00 0.00 H HETATM 129 H52 UNL 1 -0.931 3.021 -7.415 1.00 0.00 H HETATM 130 H53 UNL 1 -2.107 1.529 2.807 1.00 0.00 H HETATM 131 H54 UNL 1 -0.395 1.940 3.030 1.00 0.00 H HETATM 132 H55 UNL 1 -2.078 -0.089 4.615 1.00 0.00 H HETATM 133 H56 UNL 1 -1.643 1.530 5.183 1.00 0.00 H HETATM 134 H57 UNL 1 0.249 -0.785 4.405 1.00 0.00 H HETATM 135 H58 UNL 1 0.780 0.867 4.925 1.00 0.00 H HETATM 136 H59 UNL 1 -1.010 -1.025 6.563 1.00 0.00 H HETATM 137 H60 UNL 1 -0.429 0.591 7.058 1.00 0.00 H HETATM 138 H61 UNL 1 1.967 -0.206 6.745 1.00 0.00 H HETATM 139 H62 UNL 1 1.366 -1.837 6.311 1.00 0.00 H HETATM 140 H63 UNL 1 2.155 -1.740 8.598 1.00 0.00 H HETATM 141 H64 UNL 1 0.919 -0.495 9.027 1.00 0.00 H HETATM 142 H65 UNL 1 -0.908 -2.039 8.311 1.00 0.00 H HETATM 143 H66 UNL 1 0.302 -3.296 7.900 1.00 0.00 H HETATM 144 H67 UNL 1 -0.113 -2.021 10.646 1.00 0.00 H HETATM 145 H68 UNL 1 1.096 -3.298 10.266 1.00 0.00 H HETATM 146 H69 UNL 1 -0.474 -4.899 10.492 1.00 0.00 H HETATM 147 H70 UNL 1 -1.690 -3.658 10.994 1.00 0.00 H HETATM 148 H71 UNL 1 -1.545 -4.109 9.221 1.00 0.00 H HETATM 149 H72 UNL 1 -0.138 0.886 -2.983 1.00 0.00 H HETATM 150 H73 UNL 1 0.744 2.375 -2.703 1.00 0.00 H HETATM 151 H74 UNL 1 -0.099 0.407 -0.471 1.00 0.00 H HETATM 152 H75 UNL 1 0.646 1.986 -0.227 1.00 0.00 H HETATM 153 H76 UNL 1 2.480 1.600 -1.591 1.00 0.00 H HETATM 154 H77 UNL 1 2.446 0.373 -0.319 1.00 0.00 H HETATM 155 H78 UNL 1 3.280 -0.473 -2.367 1.00 0.00 H HETATM 156 H79 UNL 1 1.874 -0.037 -3.327 1.00 0.00 H HETATM 157 H80 UNL 1 1.907 -2.373 -2.890 1.00 0.00 H HETATM 158 H81 UNL 1 0.535 -1.780 -1.960 1.00 0.00 H HETATM 159 H82 UNL 1 3.379 -2.237 -0.852 1.00 0.00 H HETATM 160 H83 UNL 1 2.038 -1.581 0.085 1.00 0.00 H HETATM 161 H84 UNL 1 0.793 -3.758 -0.398 1.00 0.00 H HETATM 162 H85 UNL 1 2.180 -4.356 -1.300 1.00 0.00 H HETATM 163 H86 UNL 1 2.035 -5.185 1.047 1.00 0.00 H HETATM 164 H87 UNL 1 1.986 -3.542 1.682 1.00 0.00 H HETATM 165 H88 UNL 1 4.433 -3.232 0.902 1.00 0.00 H HETATM 166 H89 UNL 1 4.092 -4.421 2.139 1.00 0.00 H HETATM 167 H90 UNL 1 4.498 -6.290 0.844 1.00 0.00 H HETATM 168 H91 UNL 1 5.810 -5.138 0.748 1.00 0.00 H HETATM 169 H92 UNL 1 5.586 -6.390 -1.191 1.00 0.00 H HETATM 170 H93 UNL 1 3.914 -5.957 -1.488 1.00 0.00 H HETATM 171 H94 UNL 1 6.386 -4.120 -1.520 1.00 0.00 H HETATM 172 H95 UNL 1 4.799 -3.568 -2.108 1.00 0.00 H HETATM 173 H96 UNL 1 4.738 -5.591 -3.684 1.00 0.00 H HETATM 174 H97 UNL 1 6.420 -5.821 -3.198 1.00 0.00 H HETATM 175 H98 UNL 1 6.547 -4.583 -5.236 1.00 0.00 H HETATM 176 H99 UNL 1 7.102 -3.622 -3.866 1.00 0.00 H HETATM 177 HA0 UNL 1 5.063 -2.261 -3.823 1.00 0.00 H HETATM 178 HA1 UNL 1 5.837 -2.293 -5.430 1.00 0.00 H HETATM 179 HA2 UNL 1 3.458 -4.070 -4.714 1.00 0.00 H HETATM 180 HA3 UNL 1 4.280 -3.930 -6.270 1.00 0.00 H HETATM 181 HA4 UNL 1 2.866 -1.585 -4.874 1.00 0.00 H HETATM 182 HA5 UNL 1 4.379 -0.509 -6.134 1.00 0.00 H HETATM 183 HA6 UNL 1 4.451 -1.808 -7.451 1.00 0.00 H HETATM 184 HA7 UNL 1 3.022 -0.763 -7.256 1.00 0.00 H HETATM 185 HA8 UNL 1 1.274 -1.794 -6.644 1.00 0.00 H HETATM 186 HA9 UNL 1 2.164 -3.196 -7.328 1.00 0.00 H HETATM 187 HB0 UNL 1 0.710 -4.476 -6.138 1.00 0.00 H HETATM 188 HB1 UNL 1 0.045 -3.106 -5.238 1.00 0.00 H HETATM 189 HB2 UNL 1 1.501 -3.960 -4.598 1.00 0.00 H CONECT 1 2 78 79 80 CONECT 2 3 81 82 CONECT 3 4 83 84 CONECT 4 5 85 86 CONECT 5 6 87 88 CONECT 6 7 89 90 CONECT 7 8 91 92 CONECT 8 9 93 94 CONECT 9 10 95 96 CONECT 10 11 11 12 CONECT 12 13 CONECT 13 14 97 98 CONECT 14 15 55 99 CONECT 15 16 100 101 CONECT 16 17 CONECT 17 18 18 19 20 CONECT 19 102 CONECT 20 21 CONECT 21 22 103 104 CONECT 22 23 24 105 CONECT 23 106 CONECT 24 25 107 108 CONECT 25 26 CONECT 26 27 27 28 29 CONECT 28 109 CONECT 29 30 CONECT 30 31 110 111 CONECT 31 32 43 112 CONECT 32 33 113 114 CONECT 33 34 CONECT 34 35 35 36 CONECT 36 37 115 116 CONECT 37 38 117 118 CONECT 38 39 119 120 CONECT 39 40 121 122 CONECT 40 41 123 124 CONECT 41 42 125 126 CONECT 42 127 128 129 CONECT 43 44 CONECT 44 45 45 46 CONECT 46 47 130 131 CONECT 47 48 132 133 CONECT 48 49 134 135 CONECT 49 50 136 137 CONECT 50 51 138 139 CONECT 51 52 140 141 CONECT 52 53 142 143 CONECT 53 54 144 145 CONECT 54 146 147 148 CONECT 55 56 CONECT 56 57 57 58 CONECT 58 59 149 150 CONECT 59 60 151 152 CONECT 60 61 153 154 CONECT 61 62 155 156 CONECT 62 63 157 158 CONECT 63 64 159 160 CONECT 64 65 161 162 CONECT 65 66 163 164 CONECT 66 67 165 166 CONECT 67 68 167 168 CONECT 68 69 169 170 CONECT 69 70 171 172 CONECT 70 71 173 174 CONECT 71 72 175 176 CONECT 72 73 177 178 CONECT 73 74 179 180 CONECT 74 75 76 181 CONECT 75 182 183 184 CONECT 76 77 185 186 CONECT 77 187 188 189 END SMILES for HMDB0117452 (CL(8:0/10:0/10:0/a-21:0))[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC INCHI for HMDB0117452 (CL(8:0/10:0/10:0/a-21:0))InChI=1S/C58H112O17P2/c1-6-10-13-16-26-32-37-42-56(61)69-48-54(75-58(63)44-39-34-29-25-23-21-19-18-20-22-24-28-31-35-40-51(5)9-4)50-73-77(66,67)71-46-52(59)45-70-76(64,65)72-49-53(47-68-55(60)41-36-30-15-12-8-3)74-57(62)43-38-33-27-17-14-11-7-2/h51-54,59H,6-50H2,1-5H3,(H,64,65)(H,66,67)/t51?,52-,53+,54+/m0/s1 3D Structure for HMDB0117452 (CL(8:0/10:0/10:0/a-21:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H112O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1143.465 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1142.737476142 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-3-(decanoyloxy)-2-[(18-methylicosanoyl)oxy]propoxy][(2S)-3-({[(2R)-2-(decanoyloxy)-3-(octanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-3-(decanoyloxy)-2-[(18-methylicosanoyl)oxy]propoxy((2S)-3-{[(2R)-2-(decanoyloxy)-3-(octanoyloxy)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)CCCCCCC)OC(=O)CCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H112O17P2/c1-6-10-13-16-26-32-37-42-56(61)69-48-54(75-58(63)44-39-34-29-25-23-21-19-18-20-22-24-28-31-35-40-51(5)9-4)50-73-77(66,67)71-46-52(59)45-70-76(64,65)72-49-53(47-68-55(60)41-36-30-15-12-8-3)74-57(62)43-38-33-27-17-14-11-7-2/h51-54,59H,6-50H2,1-5H3,(H,64,65)(H,66,67)/t51?,52-,53+,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KMPFIDCBUKSQFB-DGDUMBPVSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131824061 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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