Showing metabocard for CL(8:0/8:0/13:0/13:0) (HMDB0116962)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-09-11 02:29:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:26:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0116962 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(8:0/8:0/13:0/13:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(8:0/8:0/13:0/13:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(8:0/8:0/13:0/13:0) contains two chains of octanoic acid at the C1 and C2 positions, two chains of tridecanoic acid at the C3 and C4 positions. 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 HMDB0116962 (CL(8:0/8:0/13:0/13:0))1'-[1,2-dioctanoyl-sn-glycero-3-phospho],3'-[1,2-ditridecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(8:0/8:0/13:0/13:0) Mrv1652309111704292D 73 72 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 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 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 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 46 1 0 0 0 0 23 60 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 46 47 2 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 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 60 61 2 0 0 0 0 60 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 M END 3D MOL for HMDB0116962 (CL(8:0/8:0/13:0/13:0))HMDB0116962
RDKit 3D
CL(8:0/8:0/13:0/13:0)
168167 0 0 0 0 0 0 0 0999 V2000
4.8553 9.8917 5.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 9.8282 4.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 8.6795 3.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6381 8.9777 2.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1642 5.4583 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 5.2811 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 4.1378 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2911 2.8399 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 1.7410 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1785 0.3545 -2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8130 -4.4786 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1990 -6.2598 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2597 -6.4693 -2.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 -7.6542 -2.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4561 -0.2867 -5.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.1883 8.8521 5.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.6273 2.5877 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5858 2.3672 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6299 -2.6119 -6.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7500 -5.2341 -7.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4748 4.9034 3.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 3.9207 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 4.8241 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 3.8228 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 2.4427 3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 2.0521 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 3.1390 4.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
20 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
29 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 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
34 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
17 56 1 0
56 57 1 0
57 58 2 0
57 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
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
2 75 1 0
3 76 1 0
3 77 1 0
4 78 1 0
4 79 1 0
5 80 1 0
5 81 1 0
6 82 1 0
6 83 1 0
7 84 1 0
7 85 1 0
8 86 1 0
8 87 1 0
9 88 1 0
9 89 1 0
10 90 1 0
10 91 1 0
11 92 1 0
11 93 1 0
12 94 1 0
12 95 1 0
16 96 1 0
16 97 1 0
17 98 1 1
18 99 1 0
18100 1 0
22101 1 0
24102 1 0
24103 1 0
25104 1 6
26105 1 0
27106 1 0
27107 1 0
31108 1 0
33109 1 0
33110 1 0
34111 1 1
35112 1 0
35113 1 0
39114 1 0
39115 1 0
40116 1 0
40117 1 0
41118 1 0
41119 1 0
42120 1 0
42121 1 0
43122 1 0
43123 1 0
44124 1 0
44125 1 0
45126 1 0
45127 1 0
45128 1 0
49129 1 0
49130 1 0
50131 1 0
50132 1 0
51133 1 0
51134 1 0
52135 1 0
52136 1 0
53137 1 0
53138 1 0
54139 1 0
54140 1 0
55141 1 0
55142 1 0
55143 1 0
59144 1 0
59145 1 0
60146 1 0
60147 1 0
61148 1 0
61149 1 0
62150 1 0
62151 1 0
63152 1 0
63153 1 0
64154 1 0
64155 1 0
65156 1 0
65157 1 0
66158 1 0
66159 1 0
67160 1 0
67161 1 0
68162 1 0
68163 1 0
69164 1 0
69165 1 0
70166 1 0
70167 1 0
70168 1 0
M END
3D SDF for HMDB0116962 (CL(8:0/8:0/13:0/13:0))
1'-[1,2-dioctanoyl-sn-glycero-3-phospho],3'-[1,2-ditridecanoyl-sn-glycero-3-phospho]-sn-glycerol CL(8:0/8:0/13:0/13:0)
Mrv1652309111704292D
73 72 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
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
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
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 46 1 0 0 0 0
23 60 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
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
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
60 61 2 0 0 0 0
60 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
M END
> <DATABASE_ID>
HMDB0116962
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C51H98O17P2/c1-5-9-13-17-19-21-23-25-29-32-36-49(54)62-42-47(68-51(56)38-34-30-26-24-22-20-18-14-10-6-2)44-66-70(59,60)64-40-45(52)39-63-69(57,58)65-43-46(67-50(55)37-33-28-16-12-8-4)41-61-48(53)35-31-27-15-11-7-3/h45-47,52H,5-44H2,1-4H3,(H,57,58)(H,59,60)/t45-,46+,47+/m0/s1
> <INCHI_KEY>
ZCGTZXBREQJGMD-WEDPTRSYSA-N
> <FORMULA>
C51H98O17P2
> <MOLECULAR_WEIGHT>
1045.276
> <EXACT_MASS>
1044.627925692
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
168
> <JCHEM_AVERAGE_POLARIZABILITY>
117.72892471486503
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2,3-bis(octanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2,3-bis(tridecanoyloxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
7.23
> <JCHEM_LOGP>
13.93260643133333
> <ALOGPS_LOGS>
-6.02
> <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>
268.87970000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
56
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2,3-bis(octanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2,3-bis(tridecanoyloxy)propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0116962 (CL(8:0/8:0/13:0/13:0))HMDB0116962
RDKit 3D
CL(8:0/8:0/13:0/13:0)
168167 0 0 0 0 0 0 0 0999 V2000
4.8553 9.8917 5.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 9.8282 4.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 8.6795 3.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6381 8.9777 2.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7245 7.8590 1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0696 6.5621 2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1642 5.4583 1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 5.2811 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 4.1378 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2911 2.8399 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 1.7410 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0006 1.4966 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1785 0.3545 -2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 -0.2110 -2.5032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1337 -0.1311 -3.1234 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 -1.1938 -4.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8368 -1.4311 -4.6750 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8977 -2.6985 -5.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3022 -3.7159 -4.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3530 -5.2329 -5.3672 P 0 0 0 0 0 5 0 0 0 0 0 0
2.7433 -5.8107 -5.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9599 -5.0513 -6.9950 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2046 -6.2671 -4.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7429 -6.6725 -5.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7880 -7.5556 -4.9109 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1675 -8.6650 -4.3712 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 -6.7574 -3.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6222 -6.3304 -2.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3399 -5.4243 -1.6596 P 0 0 0 0 0 5 0 0 0 0 0 0
-3.7705 -5.9353 -1.4533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 -3.7903 -2.1044 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5311 -5.6516 -0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3719 -4.3856 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6359 -4.5681 1.7423 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5086 -5.4494 2.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7013 -4.7564 2.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 -3.6104 3.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7204 -3.1046 4.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0427 -2.8867 3.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7781 -1.6883 4.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0498 -0.9759 5.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7649 -0.4601 3.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0313 0.2427 4.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7744 0.7755 3.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1590 -0.3182 2.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6170 -5.1577 1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8130 -4.4786 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 -3.3502 2.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1608 -4.9701 1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1990 -6.2598 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6265 -6.6632 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4904 -5.7092 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1710 -5.3684 -1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2597 -6.4693 -2.7388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4019 -7.6542 -2.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4561 -0.2867 -5.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 0.3552 -5.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4214 -0.1328 -4.1036 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1068 1.5802 -5.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3953 2.1569 -5.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4600 2.5518 -3.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8361 3.1440 -3.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9240 3.4957 -2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 4.4920 -1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1698 4.7035 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2065 5.6927 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4262 5.9231 1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2749 4.6711 2.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8833 4.1082 2.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8032 2.8505 3.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1883 8.8521 5.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8456 10.4562 6.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5996 10.3701 4.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7490 9.5384 5.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 10.7881 4.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7639 7.7730 4.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 8.5465 3.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4331 9.9355 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 8.9895 3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4993 8.0934 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7454 7.8174 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2147 6.3157 3.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9785 6.6455 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4684 4.5032 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9685 5.7085 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 6.1791 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 5.0187 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6633 4.4456 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9654 4.0315 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3228 2.8729 0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6273 2.5877 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 0.7814 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0755 2.0363 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 1.2247 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5858 2.3672 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 -1.0982 -4.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 -2.1138 -3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0736 -1.6474 -3.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6299 -2.6119 -6.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1324 -2.9434 -5.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 -5.2341 -7.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2250 -7.3275 -6.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2166 -5.8604 -6.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4717 -7.8906 -5.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8040 -9.3554 -4.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9981 -5.8743 -4.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3339 -7.3946 -3.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4735 -3.1981 -1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7711 -3.7825 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3254 -3.8815 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5222 -3.5780 2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 -6.3720 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 -5.7391 3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 -3.5417 4.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4387 -2.4611 2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2735 -2.0793 5.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1065 -0.9927 4.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7850 -0.0906 5.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7359 -1.6281 5.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0601 -1.2406 3.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1343 0.3174 3.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7088 -0.3904 4.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7433 1.1206 4.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6815 1.3320 3.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1471 1.5252 2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2627 -0.6487 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9108 0.0660 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6031 -1.1777 2.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7229 -5.1444 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7662 -4.2426 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5758 -6.2061 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7372 -7.0706 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0607 -6.7370 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7121 -7.7342 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5258 -6.1728 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6351 -4.8051 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9588 -4.6185 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2175 -4.7936 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0004 -5.9692 -3.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3435 -6.7185 -2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 -7.4468 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0638 -7.9817 -3.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0387 -8.4805 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2721 1.2679 -6.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2630 2.3120 -5.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1935 1.3864 -5.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 3.0660 -5.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 1.6581 -3.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6349 3.2577 -3.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9159 4.0386 -4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5591 2.3578 -3.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7331 2.5567 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9600 3.7824 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0395 5.4273 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 4.0821 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2082 5.0651 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0696 3.7030 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 5.3691 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3521 6.6497 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7167 6.6903 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4828 6.3097 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 4.9034 3.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9994 3.9207 2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 4.8241 2.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 3.8228 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8225 2.4427 3.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 2.0521 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 3.1390 4.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
20 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
29 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 2 0
37 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
34 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
17 56 1 0
56 57 1 0
57 58 2 0
57 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
1 71 1 0
1 72 1 0
1 73 1 0
2 74 1 0
2 75 1 0
3 76 1 0
3 77 1 0
4 78 1 0
4 79 1 0
5 80 1 0
5 81 1 0
6 82 1 0
6 83 1 0
7 84 1 0
7 85 1 0
8 86 1 0
8 87 1 0
9 88 1 0
9 89 1 0
10 90 1 0
10 91 1 0
11 92 1 0
11 93 1 0
12 94 1 0
12 95 1 0
16 96 1 0
16 97 1 0
17 98 1 1
18 99 1 0
18100 1 0
22101 1 0
24102 1 0
24103 1 0
25104 1 6
26105 1 0
27106 1 0
27107 1 0
31108 1 0
33109 1 0
33110 1 0
34111 1 1
35112 1 0
35113 1 0
39114 1 0
39115 1 0
40116 1 0
40117 1 0
41118 1 0
41119 1 0
42120 1 0
42121 1 0
43122 1 0
43123 1 0
44124 1 0
44125 1 0
45126 1 0
45127 1 0
45128 1 0
49129 1 0
49130 1 0
50131 1 0
50132 1 0
51133 1 0
51134 1 0
52135 1 0
52136 1 0
53137 1 0
53138 1 0
54139 1 0
54140 1 0
55141 1 0
55142 1 0
55143 1 0
59144 1 0
59145 1 0
60146 1 0
60147 1 0
61148 1 0
61149 1 0
62150 1 0
62151 1 0
63152 1 0
63153 1 0
64154 1 0
64155 1 0
65156 1 0
65157 1 0
66158 1 0
66159 1 0
67160 1 0
67161 1 0
68162 1 0
68163 1 0
69164 1 0
69165 1 0
70166 1 0
70167 1 0
70168 1 0
M END
PDB for HMDB0116962 (CL(8:0/8:0/13:0/13:0))HEADER PROTEIN 11-SEP-17 NONE TITLE NULL COMPND MOLECULE: 1'-[1,2-dioctanoyl-sn-glycero-3-phospho],3'-[1,2-d 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 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 25.876 -20.688 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 46 CONECT 23 19 60 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 CONECT 46 22 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 CONECT 60 23 61 62 CONECT 61 60 CONECT 62 60 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 MASTER 0 0 0 0 0 0 0 0 73 0 144 0 END 3D PDB for HMDB0116962 (CL(8:0/8:0/13:0/13:0))COMPND HMDB0116962 HETATM 1 C1 UNL 1 4.855 9.892 5.368 1.00 0.00 C HETATM 2 C2 UNL 1 3.498 9.828 4.714 1.00 0.00 C HETATM 3 C3 UNL 1 3.559 8.679 3.702 1.00 0.00 C HETATM 4 C4 UNL 1 4.638 8.978 2.687 1.00 0.00 C HETATM 5 C5 UNL 1 4.725 7.859 1.664 1.00 0.00 C HETATM 6 C6 UNL 1 5.070 6.562 2.325 1.00 0.00 C HETATM 7 C7 UNL 1 5.164 5.458 1.325 1.00 0.00 C HETATM 8 C8 UNL 1 3.848 5.281 0.632 1.00 0.00 C HETATM 9 C9 UNL 1 3.926 4.138 -0.371 1.00 0.00 C HETATM 10 C10 UNL 1 4.291 2.840 0.288 1.00 0.00 C HETATM 11 C11 UNL 1 4.312 1.741 -0.724 1.00 0.00 C HETATM 12 C12 UNL 1 3.001 1.497 -1.412 1.00 0.00 C HETATM 13 C13 UNL 1 3.178 0.354 -2.362 1.00 0.00 C HETATM 14 O1 UNL 1 4.293 -0.211 -2.503 1.00 0.00 O HETATM 15 O2 UNL 1 2.134 -0.131 -3.123 1.00 0.00 O HETATM 16 C14 UNL 1 2.205 -1.194 -4.032 1.00 0.00 C HETATM 17 C15 UNL 1 0.837 -1.431 -4.675 1.00 0.00 C HETATM 18 C16 UNL 1 0.898 -2.698 -5.489 1.00 0.00 C HETATM 19 O3 UNL 1 1.302 -3.716 -4.591 1.00 0.00 O HETATM 20 P1 UNL 1 1.353 -5.233 -5.367 1.00 0.00 P HETATM 21 O4 UNL 1 2.743 -5.811 -5.286 1.00 0.00 O HETATM 22 O5 UNL 1 0.960 -5.051 -6.995 1.00 0.00 O HETATM 23 O6 UNL 1 0.205 -6.267 -4.657 1.00 0.00 O HETATM 24 C17 UNL 1 -0.743 -6.673 -5.569 1.00 0.00 C HETATM 25 C18 UNL 1 -1.788 -7.556 -4.911 1.00 0.00 C HETATM 26 O7 UNL 1 -1.168 -8.665 -4.371 1.00 0.00 O HETATM 27 C19 UNL 1 -2.533 -6.757 -3.838 1.00 0.00 C HETATM 28 O8 UNL 1 -1.622 -6.330 -2.870 1.00 0.00 O HETATM 29 P2 UNL 1 -2.340 -5.424 -1.660 1.00 0.00 P HETATM 30 O9 UNL 1 -3.771 -5.935 -1.453 1.00 0.00 O HETATM 31 O10 UNL 1 -2.432 -3.790 -2.104 1.00 0.00 O HETATM 32 O11 UNL 1 -1.531 -5.652 -0.208 1.00 0.00 O HETATM 33 C20 UNL 1 -1.372 -4.386 0.405 1.00 0.00 C HETATM 34 C21 UNL 1 -0.636 -4.568 1.742 1.00 0.00 C HETATM 35 C22 UNL 1 -1.509 -5.449 2.568 1.00 0.00 C HETATM 36 O12 UNL 1 -2.701 -4.756 2.880 1.00 0.00 O HETATM 37 C23 UNL 1 -2.785 -3.610 3.617 1.00 0.00 C HETATM 38 O13 UNL 1 -1.720 -3.105 4.077 1.00 0.00 O HETATM 39 C24 UNL 1 -4.043 -2.887 3.937 1.00 0.00 C HETATM 40 C25 UNL 1 -3.778 -1.688 4.824 1.00 0.00 C HETATM 41 C26 UNL 1 -5.050 -0.976 5.134 1.00 0.00 C HETATM 42 C27 UNL 1 -5.765 -0.460 3.917 1.00 0.00 C HETATM 43 C28 UNL 1 -7.031 0.243 4.365 1.00 0.00 C HETATM 44 C29 UNL 1 -7.774 0.775 3.157 1.00 0.00 C HETATM 45 C30 UNL 1 -8.159 -0.318 2.201 1.00 0.00 C HETATM 46 O14 UNL 1 0.617 -5.158 1.408 1.00 0.00 O HETATM 47 C31 UNL 1 1.813 -4.479 1.681 1.00 0.00 C HETATM 48 O15 UNL 1 1.676 -3.350 2.224 1.00 0.00 O HETATM 49 C32 UNL 1 3.161 -4.970 1.394 1.00 0.00 C HETATM 50 C33 UNL 1 3.199 -6.260 0.600 1.00 0.00 C HETATM 51 C34 UNL 1 4.626 -6.663 0.398 1.00 0.00 C HETATM 52 C35 UNL 1 5.490 -5.709 -0.328 1.00 0.00 C HETATM 53 C36 UNL 1 5.171 -5.368 -1.726 1.00 0.00 C HETATM 54 C37 UNL 1 5.260 -6.469 -2.739 1.00 0.00 C HETATM 55 C38 UNL 1 4.402 -7.654 -2.559 1.00 0.00 C HETATM 56 O16 UNL 1 0.456 -0.287 -5.351 1.00 0.00 O HETATM 57 C39 UNL 1 -0.726 0.355 -5.007 1.00 0.00 C HETATM 58 O17 UNL 1 -1.421 -0.133 -4.104 1.00 0.00 O HETATM 59 C40 UNL 1 -1.107 1.580 -5.718 1.00 0.00 C HETATM 60 C41 UNL 1 -2.395 2.157 -5.258 1.00 0.00 C HETATM 61 C42 UNL 1 -2.460 2.552 -3.811 1.00 0.00 C HETATM 62 C43 UNL 1 -3.836 3.144 -3.477 1.00 0.00 C HETATM 63 C44 UNL 1 -3.924 3.496 -2.016 1.00 0.00 C HETATM 64 C45 UNL 1 -2.916 4.492 -1.550 1.00 0.00 C HETATM 65 C46 UNL 1 -3.170 4.704 -0.057 1.00 0.00 C HETATM 66 C47 UNL 1 -2.207 5.693 0.537 1.00 0.00 C HETATM 67 C48 UNL 1 -2.426 5.923 1.998 1.00 0.00 C HETATM 68 C49 UNL 1 -2.275 4.671 2.808 1.00 0.00 C HETATM 69 C50 UNL 1 -0.883 4.108 2.625 1.00 0.00 C HETATM 70 C51 UNL 1 -0.803 2.850 3.469 1.00 0.00 C HETATM 71 H1 UNL 1 5.188 8.852 5.584 1.00 0.00 H HETATM 72 H2 UNL 1 4.846 10.456 6.316 1.00 0.00 H HETATM 73 H3 UNL 1 5.600 10.370 4.707 1.00 0.00 H HETATM 74 H4 UNL 1 2.749 9.538 5.473 1.00 0.00 H HETATM 75 H5 UNL 1 3.278 10.788 4.234 1.00 0.00 H HETATM 76 H6 UNL 1 3.764 7.773 4.300 1.00 0.00 H HETATM 77 H7 UNL 1 2.582 8.547 3.234 1.00 0.00 H HETATM 78 H8 UNL 1 4.433 9.936 2.177 1.00 0.00 H HETATM 79 H9 UNL 1 5.632 8.989 3.214 1.00 0.00 H HETATM 80 H10 UNL 1 5.499 8.093 0.913 1.00 0.00 H HETATM 81 H11 UNL 1 3.745 7.817 1.145 1.00 0.00 H HETATM 82 H12 UNL 1 4.215 6.316 3.023 1.00 0.00 H HETATM 83 H13 UNL 1 5.979 6.646 2.951 1.00 0.00 H HETATM 84 H14 UNL 1 5.468 4.503 1.826 1.00 0.00 H HETATM 85 H15 UNL 1 5.969 5.708 0.596 1.00 0.00 H HETATM 86 H16 UNL 1 3.572 6.179 0.038 1.00 0.00 H HETATM 87 H17 UNL 1 3.072 5.019 1.365 1.00 0.00 H HETATM 88 H18 UNL 1 4.663 4.446 -1.142 1.00 0.00 H HETATM 89 H19 UNL 1 2.965 4.031 -0.883 1.00 0.00 H HETATM 90 H20 UNL 1 5.323 2.873 0.722 1.00 0.00 H HETATM 91 H21 UNL 1 3.627 2.588 1.135 1.00 0.00 H HETATM 92 H22 UNL 1 4.670 0.781 -0.282 1.00 0.00 H HETATM 93 H23 UNL 1 5.075 2.036 -1.498 1.00 0.00 H HETATM 94 H24 UNL 1 2.263 1.225 -0.601 1.00 0.00 H HETATM 95 H25 UNL 1 2.586 2.367 -1.930 1.00 0.00 H HETATM 96 H26 UNL 1 2.991 -1.098 -4.782 1.00 0.00 H HETATM 97 H27 UNL 1 2.413 -2.114 -3.439 1.00 0.00 H HETATM 98 H28 UNL 1 0.074 -1.647 -3.872 1.00 0.00 H HETATM 99 H29 UNL 1 1.630 -2.612 -6.297 1.00 0.00 H HETATM 100 H30 UNL 1 -0.132 -2.943 -5.828 1.00 0.00 H HETATM 101 H31 UNL 1 1.750 -5.234 -7.590 1.00 0.00 H HETATM 102 H32 UNL 1 -0.225 -7.328 -6.314 1.00 0.00 H HETATM 103 H33 UNL 1 -1.217 -5.860 -6.146 1.00 0.00 H HETATM 104 H34 UNL 1 -2.472 -7.891 -5.705 1.00 0.00 H HETATM 105 H35 UNL 1 -1.804 -9.355 -4.063 1.00 0.00 H HETATM 106 H36 UNL 1 -2.998 -5.874 -4.313 1.00 0.00 H HETATM 107 H37 UNL 1 -3.334 -7.395 -3.440 1.00 0.00 H HETATM 108 H38 UNL 1 -2.474 -3.198 -1.324 1.00 0.00 H HETATM 109 H39 UNL 1 -0.771 -3.783 -0.274 1.00 0.00 H HETATM 110 H40 UNL 1 -2.325 -3.882 0.582 1.00 0.00 H HETATM 111 H41 UNL 1 -0.522 -3.578 2.189 1.00 0.00 H HETATM 112 H42 UNL 1 -1.792 -6.372 2.008 1.00 0.00 H HETATM 113 H43 UNL 1 -1.044 -5.739 3.539 1.00 0.00 H HETATM 114 H44 UNL 1 -4.836 -3.542 4.330 1.00 0.00 H HETATM 115 H45 UNL 1 -4.439 -2.461 2.977 1.00 0.00 H HETATM 116 H46 UNL 1 -3.274 -2.079 5.725 1.00 0.00 H HETATM 117 H47 UNL 1 -3.107 -0.993 4.278 1.00 0.00 H HETATM 118 H48 UNL 1 -4.785 -0.091 5.764 1.00 0.00 H HETATM 119 H49 UNL 1 -5.736 -1.628 5.734 1.00 0.00 H HETATM 120 H50 UNL 1 -6.060 -1.241 3.209 1.00 0.00 H HETATM 121 H51 UNL 1 -5.134 0.317 3.416 1.00 0.00 H HETATM 122 H52 UNL 1 -7.709 -0.390 4.945 1.00 0.00 H HETATM 123 H53 UNL 1 -6.743 1.121 4.961 1.00 0.00 H HETATM 124 H54 UNL 1 -8.682 1.332 3.469 1.00 0.00 H HETATM 125 H55 UNL 1 -7.147 1.525 2.603 1.00 0.00 H HETATM 126 H56 UNL 1 -7.263 -0.649 1.635 1.00 0.00 H HETATM 127 H57 UNL 1 -8.911 0.066 1.486 1.00 0.00 H HETATM 128 H58 UNL 1 -8.603 -1.178 2.749 1.00 0.00 H HETATM 129 H59 UNL 1 3.723 -5.144 2.334 1.00 0.00 H HETATM 130 H60 UNL 1 3.766 -4.243 0.800 1.00 0.00 H HETATM 131 H61 UNL 1 2.576 -6.206 -0.291 1.00 0.00 H HETATM 132 H62 UNL 1 2.737 -7.071 1.234 1.00 0.00 H HETATM 133 H63 UNL 1 5.061 -6.737 1.449 1.00 0.00 H HETATM 134 H64 UNL 1 4.712 -7.734 0.047 1.00 0.00 H HETATM 135 H65 UNL 1 6.526 -6.173 -0.336 1.00 0.00 H HETATM 136 H66 UNL 1 5.635 -4.805 0.326 1.00 0.00 H HETATM 137 H67 UNL 1 5.959 -4.619 -2.061 1.00 0.00 H HETATM 138 H68 UNL 1 4.218 -4.794 -1.829 1.00 0.00 H HETATM 139 H69 UNL 1 5.000 -5.969 -3.730 1.00 0.00 H HETATM 140 H70 UNL 1 6.344 -6.718 -2.878 1.00 0.00 H HETATM 141 H71 UNL 1 3.499 -7.447 -2.006 1.00 0.00 H HETATM 142 H72 UNL 1 4.064 -7.982 -3.599 1.00 0.00 H HETATM 143 H73 UNL 1 5.039 -8.480 -2.168 1.00 0.00 H HETATM 144 H74 UNL 1 -1.272 1.268 -6.797 1.00 0.00 H HETATM 145 H75 UNL 1 -0.263 2.312 -5.691 1.00 0.00 H HETATM 146 H76 UNL 1 -3.193 1.386 -5.470 1.00 0.00 H HETATM 147 H77 UNL 1 -2.644 3.066 -5.868 1.00 0.00 H HETATM 148 H78 UNL 1 -2.384 1.658 -3.180 1.00 0.00 H HETATM 149 H79 UNL 1 -1.635 3.258 -3.536 1.00 0.00 H HETATM 150 H80 UNL 1 -3.916 4.039 -4.119 1.00 0.00 H HETATM 151 H81 UNL 1 -4.559 2.358 -3.690 1.00 0.00 H HETATM 152 H82 UNL 1 -3.733 2.557 -1.417 1.00 0.00 H HETATM 153 H83 UNL 1 -4.960 3.782 -1.727 1.00 0.00 H HETATM 154 H84 UNL 1 -3.039 5.427 -2.120 1.00 0.00 H HETATM 155 H85 UNL 1 -1.908 4.082 -1.714 1.00 0.00 H HETATM 156 H86 UNL 1 -4.208 5.065 0.080 1.00 0.00 H HETATM 157 H87 UNL 1 -3.070 3.703 0.456 1.00 0.00 H HETATM 158 H88 UNL 1 -1.158 5.369 0.347 1.00 0.00 H HETATM 159 H89 UNL 1 -2.352 6.650 -0.036 1.00 0.00 H HETATM 160 H90 UNL 1 -1.717 6.690 2.379 1.00 0.00 H HETATM 161 H91 UNL 1 -3.483 6.310 2.111 1.00 0.00 H HETATM 162 H92 UNL 1 -2.475 4.903 3.882 1.00 0.00 H HETATM 163 H93 UNL 1 -2.999 3.921 2.457 1.00 0.00 H HETATM 164 H94 UNL 1 -0.114 4.824 2.936 1.00 0.00 H HETATM 165 H95 UNL 1 -0.695 3.823 1.579 1.00 0.00 H HETATM 166 H96 UNL 1 -1.823 2.443 3.666 1.00 0.00 H HETATM 167 H97 UNL 1 -0.198 2.052 3.002 1.00 0.00 H HETATM 168 H98 UNL 1 -0.381 3.139 4.451 1.00 0.00 H CONECT 1 2 71 72 73 CONECT 2 3 74 75 CONECT 3 4 76 77 CONECT 4 5 78 79 CONECT 5 6 80 81 CONECT 6 7 82 83 CONECT 7 8 84 85 CONECT 8 9 86 87 CONECT 9 10 88 89 CONECT 10 11 90 91 CONECT 11 12 92 93 CONECT 12 13 94 95 CONECT 13 14 14 15 CONECT 15 16 CONECT 16 17 96 97 CONECT 17 18 56 98 CONECT 18 19 99 100 CONECT 19 20 CONECT 20 21 21 22 23 CONECT 22 101 CONECT 23 24 CONECT 24 25 102 103 CONECT 25 26 27 104 CONECT 26 105 CONECT 27 28 106 107 CONECT 28 29 CONECT 29 30 30 31 32 CONECT 31 108 CONECT 32 33 CONECT 33 34 109 110 CONECT 34 35 46 111 CONECT 35 36 112 113 CONECT 36 37 CONECT 37 38 38 39 CONECT 39 40 114 115 CONECT 40 41 116 117 CONECT 41 42 118 119 CONECT 42 43 120 121 CONECT 43 44 122 123 CONECT 44 45 124 125 CONECT 45 126 127 128 CONECT 46 47 CONECT 47 48 48 49 CONECT 49 50 129 130 CONECT 50 51 131 132 CONECT 51 52 133 134 CONECT 52 53 135 136 CONECT 53 54 137 138 CONECT 54 55 139 140 CONECT 55 141 142 143 CONECT 56 57 CONECT 57 58 58 59 CONECT 59 60 144 145 CONECT 60 61 146 147 CONECT 61 62 148 149 CONECT 62 63 150 151 CONECT 63 64 152 153 CONECT 64 65 154 155 CONECT 65 66 156 157 CONECT 66 67 158 159 CONECT 67 68 160 161 CONECT 68 69 162 163 CONECT 69 70 164 165 CONECT 70 166 167 168 END SMILES for HMDB0116962 (CL(8:0/8:0/13:0/13:0))[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC INCHI for HMDB0116962 (CL(8:0/8:0/13:0/13:0))InChI=1S/C51H98O17P2/c1-5-9-13-17-19-21-23-25-29-32-36-49(54)62-42-47(68-51(56)38-34-30-26-24-22-20-18-14-10-6-2)44-66-70(59,60)64-40-45(52)39-63-69(57,58)65-43-46(67-50(55)37-33-28-16-12-8-4)41-61-48(53)35-31-27-15-11-7-3/h45-47,52H,5-44H2,1-4H3,(H,57,58)(H,59,60)/t45-,46+,47+/m0/s1 3D Structure for HMDB0116962 (CL(8:0/8:0/13:0/13:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H98O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1045.276 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1044.627925692 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S)-3-({[(2R)-2,3-bis(octanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2,3-bis(tridecanoyloxy)propoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-3-{[(2R)-2,3-bis(octanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2,3-bis(tridecanoyloxy)propoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H98O17P2/c1-5-9-13-17-19-21-23-25-29-32-36-49(54)62-42-47(68-51(56)38-34-30-26-24-22-20-18-14-10-6-2)44-66-70(59,60)64-40-45(52)39-63-69(57,58)65-43-46(67-50(55)37-33-28-16-12-8-4)41-61-48(53)35-31-27-15-11-7-3/h45-47,52H,5-44H2,1-4H3,(H,57,58)(H,59,60)/t45-,46+,47+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZCGTZXBREQJGMD-WEDPTRSYSA-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 | 131823571 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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