Showing metabocard for CL(8:0/16:0/i-17:0/20:0) (HMDB0122628)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-09-11 19:45:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:29:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0122628 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(8:0/16:0/i-17:0/20:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(8:0/16:0/i-17:0/20:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(8:0/16:0/i-17:0/20:0) contains one chain of octanoic acid at the C1 position, one chain of hexadecanoic acid at the C2 position, one chain of 15-methylhexadecanoic acid at the C3 position, one chain of eicosanoic 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 HMDB0122628 (CL(8:0/16:0/i-17:0/20:0))
1'-[1-octanoyl,2-hexadecanoyl-sn-glycero-3-phospho],3'-[1-15-methylhexadecanoyl,2-eicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(8:0/16:0/i-17:0/20:0)
Mrv1652309111721452D
92 91 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0122628 (CL(8:0/16:0/i-17:0/20:0))HMDB0122628
RDKit 3D
CL(8:0/16:0/i-17:0/20:0)
225224 0 0 0 0 0 0 0 0999 V2000
4.7948 6.4693 -7.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1363 4.4092 -6.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 3.9069 -5.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0711 4.8611 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0855 4.2569 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3855 4.7913 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4693 0.4639 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1383 1.9372 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 1.5384 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9262 -1.9540 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2014 -0.7364 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8721 -0.1014 4.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4874 -1.3304 4.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 -1.7458 4.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2234 -3.0235 4.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7011 -3.3147 6.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 -3.0240 6.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8234 -2.0074 7.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6045 -0.8117 7.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8240 0.1490 7.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1666 -0.0957 5.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9466 -2.0902 7.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5242 -2.2107 5.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8554 -1.5873 5.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3794 -0.3073 6.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2193 0.3976 4.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7735 -0.2997 3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8192 2.0516 5.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3249 1.4066 5.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3884 1.7611 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7829 2.4779 3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8424 3.3849 3.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2682 4.1053 4.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3675 5.4524 2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5400 4.1506 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8118 5.6453 3.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8591 4.4864 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1499 3.9304 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8778 3.1522 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4817 5.8315 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7172 7.1289 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0513 6.4385 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 0.0077 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 -0.8668 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9571 -0.7280 -4.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 -2.5725 -3.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0135 -1.1417 -5.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9497 -2.5779 -5.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 -0.1424 -5.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 -1.7045 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5403 -2.7181 -3.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8810 -2.9115 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 -4.7671 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8292 -6.3113 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3255 -6.4035 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4714 -4.2335 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7495 -4.0395 2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0551 -4.0838 5.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2836 -5.6689 5.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6193 -5.8371 4.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6484 -6.3329 3.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0611 -4.1530 2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1623 -3.7171 3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5339 -6.2115 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4739 -5.6816 3.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2403 -4.1122 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2570 -3.7066 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4282 -5.7421 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4934 -6.3187 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4822 -4.7470 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8262 -5.2978 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0967 -3.7125 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 -10.0157 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9080 -8.7297 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 -9.6470 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8684 -8.2215 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 -11.1409 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1061 -10.2725 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4394 -10.9457 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0415 -9.8947 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7240 -8.9302 -3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9999 -9.0127 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7466 -7.1629 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4884 -7.2180 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0932 -6.8065 -3.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4811 -6.9080 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2685 -4.7717 -2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6132 -4.8551 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1945 -4.8894 -3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8136 -4.6189 -4.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2158 -2.5213 -3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8418 -2.4287 -4.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8580 -2.9835 -2.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2282 -2.9484 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 -0.6400 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9421 -0.5568 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8889 -0.9749 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5280 -1.1218 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6641 1.3459 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3067 1.1472 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0006 0.6352 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9374 2.3390 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3785 1.3488 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 2 0
26 28 1 0
28 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 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
23 44 1 0
44 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
46 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
55 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 2 0
63 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
60 72 1 0
72 73 1 0
73 74 2 0
73 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
1 90 1 0
1 91 1 0
1 92 1 0
2 93 1 0
2 94 1 0
3 95 1 0
3 96 1 0
4 97 1 0
4 98 1 0
5 99 1 0
5100 1 0
6101 1 0
6102 1 0
7103 1 0
7104 1 0
8105 1 0
8106 1 0
9107 1 0
9108 1 0
10109 1 0
10110 1 0
11111 1 0
11112 1 0
12113 1 0
12114 1 0
13115 1 0
13116 1 0
14117 1 0
14118 1 0
15119 1 0
15120 1 0
16121 1 0
16122 1 0
17123 1 0
17124 1 0
18125 1 0
18126 1 0
19127 1 0
19128 1 0
23129 1 1
24130 1 0
24131 1 0
28132 1 0
28133 1 0
29134 1 0
29135 1 0
30136 1 0
30137 1 0
31138 1 0
31139 1 0
32140 1 0
32141 1 0
33142 1 0
33143 1 0
34144 1 0
34145 1 0
35146 1 0
35147 1 0
36148 1 0
36149 1 0
37150 1 0
37151 1 0
38152 1 0
38153 1 0
39154 1 0
39155 1 0
40156 1 0
40157 1 0
41158 1 0
42159 1 0
42160 1 0
42161 1 0
43162 1 0
43163 1 0
43164 1 0
44165 1 0
44166 1 0
48167 1 0
50168 1 0
50169 1 0
51170 1 6
52171 1 0
53172 1 0
53173 1 0
57174 1 0
59175 1 0
59176 1 0
60177 1 1
61178 1 0
61179 1 0
65180 1 0
65181 1 0
66182 1 0
66183 1 0
67184 1 0
67185 1 0
68186 1 0
68187 1 0
69188 1 0
69189 1 0
70190 1 0
70191 1 0
71192 1 0
71193 1 0
71194 1 0
75195 1 0
75196 1 0
76197 1 0
76198 1 0
77199 1 0
77200 1 0
78201 1 0
78202 1 0
79203 1 0
79204 1 0
80205 1 0
80206 1 0
81207 1 0
81208 1 0
82209 1 0
82210 1 0
83211 1 0
83212 1 0
84213 1 0
84214 1 0
85215 1 0
85216 1 0
86217 1 0
86218 1 0
87219 1 0
87220 1 0
88221 1 0
88222 1 0
89223 1 0
89224 1 0
89225 1 0
M END
3D SDF for HMDB0122628 (CL(8:0/16:0/i-17:0/20:0))
1'-[1-octanoyl,2-hexadecanoyl-sn-glycero-3-phospho],3'-[1-15-methylhexadecanoyl,2-eicosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(8:0/16:0/i-17:0/20:0)
Mrv1652309111721452D
92 91 0 0 1 0 999 V2000
28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3984 -7.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.9258 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4528 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.3440 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2253 -7.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5639 -7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6598 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6987 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7374 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6210 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7762 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8926 -6.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4795 -6.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.9759 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9410 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9798 -9.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0186 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9022 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0574 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1458 -10.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7327 -10.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1285 -9.3528 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.1285 -8.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.7090 -10.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0617 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1782 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1782 -7.2742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.4641 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7500 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0358 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3217 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6076 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8935 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1794 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4653 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7512 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0371 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3229 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6088 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8947 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1806 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4665 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3430 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3430 -8.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6288 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9147 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2006 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4865 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7723 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0582 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3441 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6300 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9159 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2018 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4877 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7735 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0594 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3453 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6312 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6312 -9.0019 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
8.8632 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
9 8 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 1 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
12 28 1 0 0 0 0
13 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 54 1 0 0 0 0
23 72 1 0 0 0 0
25 4 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 21 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
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
69 71 1 0 0 0 0
72 73 2 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0122628
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C70H136O17P2/c1-6-9-12-15-17-19-21-23-24-25-26-28-32-37-41-46-51-56-70(75)87-66(60-81-68(73)54-49-44-39-35-33-29-30-34-38-43-47-52-63(4)5)62-85-89(78,79)83-58-64(71)57-82-88(76,77)84-61-65(59-80-67(72)53-48-42-14-11-8-3)86-69(74)55-50-45-40-36-31-27-22-20-18-16-13-10-7-2/h63-66,71H,6-62H2,1-5H3,(H,76,77)(H,78,79)/t64-,65+,66+/m0/s1
> <INCHI_KEY>
QGIGXBHHTNOGGT-GLCCOQBGSA-N
> <FORMULA>
C70H136O17P2
> <MOLECULAR_WEIGHT>
1311.789
> <EXACT_MASS>
1310.925276915
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
225
> <JCHEM_AVERAGE_POLARIZABILITY>
157.73715073973221
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-3-({[(2R)-2-(hexadecanoyloxy)-3-(octanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-(icosanoyloxy)-3-[(15-methylhexadecanoyl)oxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.66
> <JCHEM_LOGP>
22.22186149766667
> <ALOGPS_LOGS>
-7.26
> <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>
356.24629999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
74
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.21e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(2R)-2-(hexadecanoyloxy)-3-(octanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-(icosanoyloxy)-3-[(15-methylhexadecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0122628 (CL(8:0/16:0/i-17:0/20:0))HMDB0122628
RDKit 3D
CL(8:0/16:0/i-17:0/20:0)
225224 0 0 0 0 0 0 0 0999 V2000
4.7948 6.4693 -7.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2803 5.5303 -6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1151 5.0931 -5.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1363 4.4092 -6.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9534 3.9069 -5.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1968 5.0056 -4.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0486 4.4194 -4.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9351 3.6515 -4.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0376 3.0326 -4.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0141 3.8201 -3.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9547 4.7226 -3.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6750 5.9258 -4.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 7.1395 -4.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7082 7.8410 -3.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6925 7.1321 -1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 7.0335 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 6.3898 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3369 5.0026 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6507 4.3326 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4008 2.8610 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2605 2.3122 1.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2364 2.2777 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7112 1.0240 0.6843 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5033 1.1459 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2051 -0.0471 1.7981 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2984 0.0843 2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5170 1.2257 3.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2298 -0.9766 3.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4705 -1.0885 4.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 -2.1209 4.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9166 -2.4984 6.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3804 -1.4788 7.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5824 -0.6315 6.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7468 -1.4655 6.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0096 -0.7935 5.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0974 0.1734 4.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3931 1.4604 4.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6861 2.3298 3.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9475 3.6152 3.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0357 4.5675 2.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3566 5.1084 2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3393 4.0902 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1625 6.2238 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4548 0.1663 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5684 0.6486 -1.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3668 -0.5078 -2.6388 P 0 0 0 0 0 5 0 0 0 0 0 0
-0.8521 -1.8586 -2.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 -0.1612 -4.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2586 -0.7281 -3.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3971 -1.5917 -4.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8811 -1.8378 -4.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5620 -0.7024 -4.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 -2.4707 -3.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7137 -3.5979 -2.8215 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2460 -4.3687 -1.4221 P 0 0 0 0 0 5 0 0 0 0 0 0
4.0242 -5.6300 -1.7827 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2658 -3.3846 -0.5102 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8573 -4.8312 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 -5.4322 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -5.8698 1.3706 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1103 -4.7378 1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8442 -5.2711 2.8439 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7436 -4.4185 3.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7202 -3.1923 3.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7438 -4.8888 4.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9499 -5.4697 3.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7091 -4.5261 2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9021 -5.3087 2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7667 -4.5066 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9019 -5.4302 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8608 -4.7421 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1625 -6.7810 0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1005 -8.0804 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 -8.4733 2.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 -9.0226 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3526 -9.1387 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0660 -10.1437 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1170 -9.9361 -1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8647 -8.8525 -2.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5432 -7.4406 -1.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 -6.5809 -2.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3050 -5.1055 -2.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1995 -4.3953 -3.5969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2649 -2.9206 -3.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8441 -2.5476 -2.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9365 -1.0280 -1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5396 -0.6432 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6548 0.8717 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2584 1.3289 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5824 7.2257 -7.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9015 7.0224 -6.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5513 5.9377 -8.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0635 5.9960 -5.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 4.6042 -6.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6697 5.9738 -4.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4805 4.3195 -4.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7870 5.1038 -7.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6294 3.5385 -6.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 3.1975 -4.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3177 3.2750 -6.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8015 5.6976 -4.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6954 5.6536 -5.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3971 5.2796 -3.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4939 3.7913 -3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 2.8575 -5.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3336 4.3261 -5.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5180 2.1793 -4.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4779 2.4116 -3.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4379 4.3344 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6126 3.0568 -2.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8745 4.7818 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 4.0123 -4.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1415 5.7631 -5.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6921 6.3232 -5.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9767 6.9846 -3.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9364 7.9062 -4.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7314 8.2273 -3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1137 8.7858 -2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2042 7.8610 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 6.1758 -1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6455 6.4732 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 8.0732 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 7.0221 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0915 6.7467 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5145 4.3227 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0711 4.8611 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0855 4.2569 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3855 4.7913 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4693 0.4639 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1383 1.9372 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 1.5384 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9262 -1.9540 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2014 -0.7364 2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8721 -0.1014 4.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4874 -1.3304 4.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 -1.7458 4.1964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2234 -3.0235 4.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7011 -3.3147 6.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 -3.0240 6.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8234 -2.0074 7.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6045 -0.8117 7.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8240 0.1490 7.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1666 -0.0957 5.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9466 -2.0902 7.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5242 -2.2107 5.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8554 -1.5873 5.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3794 -0.3073 6.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2193 0.3976 4.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7735 -0.2997 3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8192 2.0516 5.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3249 1.4066 5.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3884 1.7611 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7829 2.4779 3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8424 3.3849 3.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2682 4.1053 4.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3675 5.4524 2.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5400 4.1506 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8118 5.6453 3.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8591 4.4864 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1499 3.9304 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8778 3.1522 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4817 5.8315 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7172 7.1289 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0513 6.4385 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 0.0077 -0.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 -0.8668 -0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9571 -0.7280 -4.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9321 -2.5725 -3.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0135 -1.1417 -5.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9497 -2.5779 -5.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9962 -0.1424 -5.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4444 -1.7045 -2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5403 -2.7181 -3.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8810 -2.9115 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 -4.7671 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8292 -6.3113 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3255 -6.4035 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
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68187 1 0
69188 1 0
69189 1 0
70190 1 0
70191 1 0
71192 1 0
71193 1 0
71194 1 0
75195 1 0
75196 1 0
76197 1 0
76198 1 0
77199 1 0
77200 1 0
78201 1 0
78202 1 0
79203 1 0
79204 1 0
80205 1 0
80206 1 0
81207 1 0
81208 1 0
82209 1 0
82210 1 0
83211 1 0
83212 1 0
84213 1 0
84214 1 0
85215 1 0
85216 1 0
86217 1 0
86218 1 0
87219 1 0
87220 1 0
88221 1 0
88222 1 0
89223 1 0
89224 1 0
89225 1 0
M END
PDB for HMDB0122628 (CL(8:0/16:0/i-17:0/20:0))HEADER PROTEIN 11-SEP-17 NONE TITLE NULL COMPND MOLECULE: 1'-[1-octanoyl,2-hexadecanoyl-sn-glycero-3-phospho SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-17 0 HETATM 1 C UNK 0 54.096 -16.519 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 53.010 -14.755 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 53.995 -12.932 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 53.112 -18.342 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 52.909 -11.168 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 54.554 -14.223 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 51.453 -14.080 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 49.765 -8.809 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 47.971 -9.845 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 46.177 -8.809 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 51.559 -9.845 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 44.382 -9.845 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 46.466 -11.369 0.000 0.00 0.00 O+0 HETATM 14 H UNK 0 49.428 -11.448 0.000 0.00 0.00 H+0 HETATM 15 P UNK 0 53.848 -9.088 0.000 0.00 0.00 P+0 HETATM 16 O UNK 0 55.955 -9.688 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 53.848 -6.668 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 46.557 -17.306 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 44.762 -18.342 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 42.968 -17.306 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 48.351 -18.342 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 41.174 -18.342 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 43.206 -19.918 0.000 0.00 0.00 O+0 HETATM 24 H UNK 0 46.168 -19.997 0.000 0.00 0.00 H+0 HETATM 25 P UNK 0 50.640 -17.459 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 50.640 -15.919 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 49.857 -19.431 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 43.049 -9.075 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 43.049 -7.635 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 41.716 -9.846 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 40.382 -9.075 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 39.049 -9.846 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 37.716 -9.075 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 36.384 -9.846 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 35.050 -9.075 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.717 -9.846 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 45.133 -13.578 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 30.469 -11.367 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 29.136 -12.139 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 27.803 -11.367 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 26.470 -12.139 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 25.137 -11.367 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 22.511 -18.343 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 19.845 -18.343 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 19.845 -16.803 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 20.544 -20.688 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 19.211 -19.917 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 17.878 -20.688 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 16.545 -19.917 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 6 7 3 CONECT 3 2 5 CONECT 4 1 25 CONECT 5 3 15 CONECT 6 2 CONECT 7 2 CONECT 8 9 11 CONECT 9 8 13 14 10 CONECT 10 9 12 CONECT 11 8 15 CONECT 12 10 28 CONECT 13 9 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 54 CONECT 23 19 72 CONECT 24 19 CONECT 25 4 26 27 21 CONECT 26 25 CONECT 27 25 CONECT 28 12 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 CONECT 37 13 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 CONECT 54 22 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 CONECT 72 23 73 74 CONECT 73 72 CONECT 74 72 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 CONECT 78 77 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 MASTER 0 0 0 0 0 0 0 0 92 0 182 0 END 3D PDB for HMDB0122628 (CL(8:0/16:0/i-17:0/20:0))COMPND HMDB0122628 HETATM 1 C1 UNL 1 4.795 6.469 -7.344 1.00 0.00 C HETATM 2 C2 UNL 1 5.280 5.530 -6.271 1.00 0.00 C HETATM 3 C3 UNL 1 4.115 5.093 -5.367 1.00 0.00 C HETATM 4 C4 UNL 1 3.136 4.409 -6.282 1.00 0.00 C HETATM 5 C5 UNL 1 1.953 3.907 -5.513 1.00 0.00 C HETATM 6 C6 UNL 1 1.197 5.006 -4.856 1.00 0.00 C HETATM 7 C7 UNL 1 0.049 4.419 -4.051 1.00 0.00 C HETATM 8 C8 UNL 1 -0.935 3.651 -4.861 1.00 0.00 C HETATM 9 C9 UNL 1 -2.038 3.033 -4.071 1.00 0.00 C HETATM 10 C10 UNL 1 -3.014 3.820 -3.329 1.00 0.00 C HETATM 11 C11 UNL 1 -3.955 4.723 -3.970 1.00 0.00 C HETATM 12 C12 UNL 1 -3.675 5.926 -4.691 1.00 0.00 C HETATM 13 C13 UNL 1 -3.062 7.139 -4.129 1.00 0.00 C HETATM 14 C14 UNL 1 -3.708 7.841 -3.012 1.00 0.00 C HETATM 15 C15 UNL 1 -3.692 7.132 -1.653 1.00 0.00 C HETATM 16 C16 UNL 1 -2.281 7.033 -1.161 1.00 0.00 C HETATM 17 C17 UNL 1 -2.107 6.390 0.148 1.00 0.00 C HETATM 18 C18 UNL 1 -2.337 5.003 0.440 1.00 0.00 C HETATM 19 C19 UNL 1 -3.651 4.333 0.313 1.00 0.00 C HETATM 20 C20 UNL 1 -3.401 2.861 0.776 1.00 0.00 C HETATM 21 O1 UNL 1 -4.261 2.312 1.439 1.00 0.00 O HETATM 22 O2 UNL 1 -2.236 2.278 0.419 1.00 0.00 O HETATM 23 C21 UNL 1 -1.711 1.024 0.684 1.00 0.00 C HETATM 24 C22 UNL 1 -0.503 1.146 1.599 1.00 0.00 C HETATM 25 O3 UNL 1 0.205 -0.047 1.798 1.00 0.00 O HETATM 26 C23 UNL 1 1.298 0.084 2.683 1.00 0.00 C HETATM 27 O4 UNL 1 1.517 1.226 3.231 1.00 0.00 O HETATM 28 C24 UNL 1 2.230 -0.977 3.039 1.00 0.00 C HETATM 29 C25 UNL 1 2.470 -1.089 4.553 1.00 0.00 C HETATM 30 C26 UNL 1 3.510 -2.121 4.733 1.00 0.00 C HETATM 31 C27 UNL 1 3.917 -2.498 6.088 1.00 0.00 C HETATM 32 C28 UNL 1 4.380 -1.479 7.028 1.00 0.00 C HETATM 33 C29 UNL 1 5.582 -0.631 6.531 1.00 0.00 C HETATM 34 C30 UNL 1 6.747 -1.466 6.214 1.00 0.00 C HETATM 35 C31 UNL 1 8.010 -0.793 5.903 1.00 0.00 C HETATM 36 C32 UNL 1 8.097 0.173 4.814 1.00 0.00 C HETATM 37 C33 UNL 1 7.393 1.460 4.916 1.00 0.00 C HETATM 38 C34 UNL 1 7.686 2.330 3.647 1.00 0.00 C HETATM 39 C35 UNL 1 6.948 3.615 3.785 1.00 0.00 C HETATM 40 C36 UNL 1 7.036 4.567 2.671 1.00 0.00 C HETATM 41 C37 UNL 1 8.357 5.108 2.276 1.00 0.00 C HETATM 42 C38 UNL 1 9.339 4.090 1.798 1.00 0.00 C HETATM 43 C39 UNL 1 8.162 6.224 1.230 1.00 0.00 C HETATM 44 C40 UNL 1 -1.455 0.166 -0.496 1.00 0.00 C HETATM 45 O5 UNL 1 -0.568 0.649 -1.421 1.00 0.00 O HETATM 46 P1 UNL 1 -0.367 -0.508 -2.639 1.00 0.00 P HETATM 47 O6 UNL 1 -0.852 -1.859 -2.081 1.00 0.00 O HETATM 48 O7 UNL 1 -1.247 -0.161 -4.031 1.00 0.00 O HETATM 49 O8 UNL 1 1.259 -0.728 -3.001 1.00 0.00 O HETATM 50 C41 UNL 1 1.397 -1.592 -4.081 1.00 0.00 C HETATM 51 C42 UNL 1 2.881 -1.838 -4.358 1.00 0.00 C HETATM 52 O9 UNL 1 3.562 -0.702 -4.691 1.00 0.00 O HETATM 53 C43 UNL 1 3.498 -2.471 -3.097 1.00 0.00 C HETATM 54 O10 UNL 1 2.714 -3.598 -2.822 1.00 0.00 O HETATM 55 P2 UNL 1 3.246 -4.369 -1.422 1.00 0.00 P HETATM 56 O11 UNL 1 4.024 -5.630 -1.783 1.00 0.00 O HETATM 57 O12 UNL 1 4.266 -3.385 -0.510 1.00 0.00 O HETATM 58 O13 UNL 1 1.857 -4.831 -0.560 1.00 0.00 O HETATM 59 C44 UNL 1 2.179 -5.432 0.642 1.00 0.00 C HETATM 60 C45 UNL 1 0.945 -5.870 1.371 1.00 0.00 C HETATM 61 C46 UNL 1 0.110 -4.738 1.929 1.00 0.00 C HETATM 62 O14 UNL 1 -0.844 -5.271 2.844 1.00 0.00 O HETATM 63 C47 UNL 1 -1.744 -4.418 3.457 1.00 0.00 C HETATM 64 O15 UNL 1 -1.720 -3.192 3.193 1.00 0.00 O HETATM 65 C48 UNL 1 -2.744 -4.889 4.424 1.00 0.00 C HETATM 66 C49 UNL 1 -3.950 -5.470 3.790 1.00 0.00 C HETATM 67 C50 UNL 1 -4.709 -4.526 2.897 1.00 0.00 C HETATM 68 C51 UNL 1 -5.902 -5.309 2.352 1.00 0.00 C HETATM 69 C52 UNL 1 -6.767 -4.507 1.434 1.00 0.00 C HETATM 70 C53 UNL 1 -7.902 -5.430 0.996 1.00 0.00 C HETATM 71 C54 UNL 1 -8.861 -4.742 0.061 1.00 0.00 C HETATM 72 O16 UNL 1 0.162 -6.781 0.621 1.00 0.00 O HETATM 73 C55 UNL 1 -0.101 -8.080 0.961 1.00 0.00 C HETATM 74 O17 UNL 1 0.416 -8.473 2.070 1.00 0.00 O HETATM 75 C56 UNL 1 -0.901 -9.023 0.169 1.00 0.00 C HETATM 76 C57 UNL 1 -2.353 -9.139 0.592 1.00 0.00 C HETATM 77 C58 UNL 1 -3.066 -10.144 -0.256 1.00 0.00 C HETATM 78 C59 UNL 1 -3.117 -9.936 -1.705 1.00 0.00 C HETATM 79 C60 UNL 1 -3.865 -8.852 -2.341 1.00 0.00 C HETATM 80 C61 UNL 1 -3.543 -7.441 -1.975 1.00 0.00 C HETATM 81 C62 UNL 1 -4.434 -6.581 -2.883 1.00 0.00 C HETATM 82 C63 UNL 1 -4.305 -5.105 -2.606 1.00 0.00 C HETATM 83 C64 UNL 1 -5.200 -4.395 -3.597 1.00 0.00 C HETATM 84 C65 UNL 1 -5.265 -2.921 -3.446 1.00 0.00 C HETATM 85 C66 UNL 1 -5.844 -2.548 -2.080 1.00 0.00 C HETATM 86 C67 UNL 1 -5.937 -1.028 -1.999 1.00 0.00 C HETATM 87 C68 UNL 1 -6.540 -0.643 -0.652 1.00 0.00 C HETATM 88 C69 UNL 1 -6.655 0.872 -0.584 1.00 0.00 C HETATM 89 C70 UNL 1 -7.258 1.329 0.712 1.00 0.00 C HETATM 90 H1 UNL 1 5.582 7.226 -7.563 1.00 0.00 H HETATM 91 H2 UNL 1 3.901 7.022 -6.980 1.00 0.00 H HETATM 92 H3 UNL 1 4.551 5.938 -8.280 1.00 0.00 H HETATM 93 H4 UNL 1 6.063 5.996 -5.651 1.00 0.00 H HETATM 94 H5 UNL 1 5.694 4.604 -6.756 1.00 0.00 H HETATM 95 H6 UNL 1 3.670 5.974 -4.885 1.00 0.00 H HETATM 96 H7 UNL 1 4.480 4.320 -4.662 1.00 0.00 H HETATM 97 H8 UNL 1 2.787 5.104 -7.091 1.00 0.00 H HETATM 98 H9 UNL 1 3.629 3.539 -6.771 1.00 0.00 H HETATM 99 H10 UNL 1 2.286 3.197 -4.723 1.00 0.00 H HETATM 100 H11 UNL 1 1.318 3.275 -6.199 1.00 0.00 H HETATM 101 H12 UNL 1 1.802 5.698 -4.269 1.00 0.00 H HETATM 102 H13 UNL 1 0.695 5.654 -5.639 1.00 0.00 H HETATM 103 H14 UNL 1 -0.397 5.280 -3.515 1.00 0.00 H HETATM 104 H15 UNL 1 0.494 3.791 -3.222 1.00 0.00 H HETATM 105 H16 UNL 1 -0.351 2.857 -5.405 1.00 0.00 H HETATM 106 H17 UNL 1 -1.334 4.326 -5.632 1.00 0.00 H HETATM 107 H18 UNL 1 -2.518 2.179 -4.659 1.00 0.00 H HETATM 108 H19 UNL 1 -1.478 2.412 -3.273 1.00 0.00 H HETATM 109 H20 UNL 1 -2.438 4.334 -2.480 1.00 0.00 H HETATM 110 H21 UNL 1 -3.613 3.057 -2.695 1.00 0.00 H HETATM 111 H22 UNL 1 -4.875 4.782 -3.280 1.00 0.00 H HETATM 112 H23 UNL 1 -4.482 4.012 -4.780 1.00 0.00 H HETATM 113 H24 UNL 1 -3.141 5.763 -5.693 1.00 0.00 H HETATM 114 H25 UNL 1 -4.692 6.323 -5.133 1.00 0.00 H HETATM 115 H26 UNL 1 -1.977 6.985 -3.838 1.00 0.00 H HETATM 116 H27 UNL 1 -2.936 7.906 -4.970 1.00 0.00 H HETATM 117 H28 UNL 1 -4.731 8.227 -3.235 1.00 0.00 H HETATM 118 H29 UNL 1 -3.114 8.786 -2.822 1.00 0.00 H HETATM 119 H30 UNL 1 -4.204 7.861 -0.952 1.00 0.00 H HETATM 120 H31 UNL 1 -4.157 6.176 -1.673 1.00 0.00 H HETATM 121 H32 UNL 1 -1.645 6.473 -1.925 1.00 0.00 H HETATM 122 H33 UNL 1 -1.824 8.073 -1.086 1.00 0.00 H HETATM 123 H34 UNL 1 -2.797 7.022 0.860 1.00 0.00 H HETATM 124 H35 UNL 1 -1.091 6.747 0.616 1.00 0.00 H HETATM 125 H36 UNL 1 -1.515 4.323 -0.001 1.00 0.00 H HETATM 126 H37 UNL 1 -2.071 4.861 1.567 1.00 0.00 H HETATM 127 H38 UNL 1 -4.085 4.257 -0.691 1.00 0.00 H HETATM 128 H39 UNL 1 -4.386 4.791 0.987 1.00 0.00 H HETATM 129 H40 UNL 1 -2.469 0.464 1.318 1.00 0.00 H HETATM 130 H41 UNL 1 0.138 1.937 1.134 1.00 0.00 H HETATM 131 H42 UNL 1 -0.804 1.538 2.596 1.00 0.00 H HETATM 132 H43 UNL 1 1.926 -1.954 2.603 1.00 0.00 H HETATM 133 H44 UNL 1 3.201 -0.736 2.512 1.00 0.00 H HETATM 134 H45 UNL 1 2.872 -0.101 4.884 1.00 0.00 H HETATM 135 H46 UNL 1 1.487 -1.330 4.988 1.00 0.00 H HETATM 136 H47 UNL 1 4.438 -1.746 4.196 1.00 0.00 H HETATM 137 H48 UNL 1 3.223 -3.023 4.123 1.00 0.00 H HETATM 138 H49 UNL 1 4.701 -3.315 6.062 1.00 0.00 H HETATM 139 H50 UNL 1 3.039 -3.024 6.573 1.00 0.00 H HETATM 140 H51 UNL 1 4.823 -2.007 7.919 1.00 0.00 H HETATM 141 H52 UNL 1 3.605 -0.812 7.445 1.00 0.00 H HETATM 142 H53 UNL 1 5.824 0.149 7.254 1.00 0.00 H HETATM 143 H54 UNL 1 5.167 -0.096 5.612 1.00 0.00 H HETATM 144 H55 UNL 1 6.947 -2.090 7.156 1.00 0.00 H HETATM 145 H56 UNL 1 6.524 -2.211 5.380 1.00 0.00 H HETATM 146 H57 UNL 1 8.855 -1.587 5.804 1.00 0.00 H HETATM 147 H58 UNL 1 8.379 -0.307 6.897 1.00 0.00 H HETATM 148 H59 UNL 1 9.219 0.398 4.673 1.00 0.00 H HETATM 149 H60 UNL 1 7.773 -0.300 3.813 1.00 0.00 H HETATM 150 H61 UNL 1 7.819 2.052 5.787 1.00 0.00 H HETATM 151 H62 UNL 1 6.325 1.407 5.040 1.00 0.00 H HETATM 152 H63 UNL 1 7.388 1.761 2.766 1.00 0.00 H HETATM 153 H64 UNL 1 8.783 2.478 3.702 1.00 0.00 H HETATM 154 H65 UNL 1 5.842 3.385 3.959 1.00 0.00 H HETATM 155 H66 UNL 1 7.268 4.105 4.753 1.00 0.00 H HETATM 156 H67 UNL 1 6.368 5.452 2.906 1.00 0.00 H HETATM 157 H68 UNL 1 6.540 4.151 1.729 1.00 0.00 H HETATM 158 H69 UNL 1 8.812 5.645 3.176 1.00 0.00 H HETATM 159 H70 UNL 1 9.859 4.486 0.860 1.00 0.00 H HETATM 160 H71 UNL 1 10.150 3.930 2.523 1.00 0.00 H HETATM 161 H72 UNL 1 8.878 3.152 1.497 1.00 0.00 H HETATM 162 H73 UNL 1 8.482 5.832 0.244 1.00 0.00 H HETATM 163 H74 UNL 1 8.717 7.129 1.517 1.00 0.00 H HETATM 164 H75 UNL 1 7.051 6.438 1.156 1.00 0.00 H HETATM 165 H76 UNL 1 -2.457 0.008 -0.999 1.00 0.00 H HETATM 166 H77 UNL 1 -1.201 -0.867 -0.116 1.00 0.00 H HETATM 167 H78 UNL 1 -0.957 -0.728 -4.786 1.00 0.00 H HETATM 168 H79 UNL 1 0.932 -2.572 -3.924 1.00 0.00 H HETATM 169 H80 UNL 1 1.014 -1.142 -5.026 1.00 0.00 H HETATM 170 H81 UNL 1 2.950 -2.578 -5.165 1.00 0.00 H HETATM 171 H82 UNL 1 2.996 -0.142 -5.297 1.00 0.00 H HETATM 172 H83 UNL 1 3.444 -1.704 -2.312 1.00 0.00 H HETATM 173 H84 UNL 1 4.540 -2.718 -3.363 1.00 0.00 H HETATM 174 H85 UNL 1 4.881 -2.911 -1.128 1.00 0.00 H HETATM 175 H86 UNL 1 2.769 -4.767 1.305 1.00 0.00 H HETATM 176 H87 UNL 1 2.829 -6.311 0.372 1.00 0.00 H HETATM 177 H88 UNL 1 1.325 -6.403 2.313 1.00 0.00 H HETATM 178 H89 UNL 1 -0.471 -4.233 1.128 1.00 0.00 H HETATM 179 H90 UNL 1 0.750 -4.039 2.488 1.00 0.00 H HETATM 180 H91 UNL 1 -3.055 -4.084 5.127 1.00 0.00 H HETATM 181 H92 UNL 1 -2.284 -5.669 5.073 1.00 0.00 H HETATM 182 H93 UNL 1 -4.619 -5.837 4.606 1.00 0.00 H HETATM 183 H94 UNL 1 -3.648 -6.333 3.137 1.00 0.00 H HETATM 184 H95 UNL 1 -4.061 -4.153 2.096 1.00 0.00 H HETATM 185 H96 UNL 1 -5.162 -3.717 3.520 1.00 0.00 H HETATM 186 H97 UNL 1 -5.534 -6.211 1.816 1.00 0.00 H HETATM 187 H98 UNL 1 -6.474 -5.682 3.225 1.00 0.00 H HETATM 188 H99 UNL 1 -6.240 -4.112 0.565 1.00 0.00 H HETATM 189 HA0 UNL 1 -7.257 -3.707 2.040 1.00 0.00 H HETATM 190 HA1 UNL 1 -8.428 -5.742 1.925 1.00 0.00 H HETATM 191 HA2 UNL 1 -7.493 -6.319 0.495 1.00 0.00 H HETATM 192 HA3 UNL 1 -8.482 -4.747 -0.994 1.00 0.00 H HETATM 193 HA4 UNL 1 -9.826 -5.298 0.066 1.00 0.00 H HETATM 194 HA5 UNL 1 -9.097 -3.712 0.397 1.00 0.00 H HETATM 195 HA6 UNL 1 -0.395 -10.016 0.222 1.00 0.00 H HETATM 196 HA7 UNL 1 -0.908 -8.730 -0.922 1.00 0.00 H HETATM 197 HA8 UNL 1 -2.302 -9.647 1.632 1.00 0.00 H HETATM 198 HA9 UNL 1 -2.868 -8.222 0.790 1.00 0.00 H HETATM 199 HB0 UNL 1 -2.585 -11.141 -0.035 1.00 0.00 H HETATM 200 HB1 UNL 1 -4.106 -10.273 0.177 1.00 0.00 H HETATM 201 HB2 UNL 1 -3.439 -10.946 -2.167 1.00 0.00 H HETATM 202 HB3 UNL 1 -2.041 -9.895 -2.127 1.00 0.00 H HETATM 203 HB4 UNL 1 -3.724 -8.930 -3.480 1.00 0.00 H HETATM 204 HB5 UNL 1 -5.000 -9.013 -2.257 1.00 0.00 H HETATM 205 HB6 UNL 1 -3.747 -7.163 -0.930 1.00 0.00 H HETATM 206 HB7 UNL 1 -2.488 -7.218 -2.197 1.00 0.00 H HETATM 207 HB8 UNL 1 -4.093 -6.806 -3.910 1.00 0.00 H HETATM 208 HB9 UNL 1 -5.481 -6.908 -2.794 1.00 0.00 H HETATM 209 HC0 UNL 1 -3.269 -4.772 -2.787 1.00 0.00 H HETATM 210 HC1 UNL 1 -4.613 -4.855 -1.567 1.00 0.00 H HETATM 211 HC2 UNL 1 -6.195 -4.889 -3.510 1.00 0.00 H HETATM 212 HC3 UNL 1 -4.814 -4.619 -4.629 1.00 0.00 H HETATM 213 HC4 UNL 1 -4.216 -2.521 -3.537 1.00 0.00 H HETATM 214 HC5 UNL 1 -5.842 -2.429 -4.250 1.00 0.00 H HETATM 215 HC6 UNL 1 -6.858 -2.984 -2.010 1.00 0.00 H HETATM 216 HC7 UNL 1 -5.228 -2.948 -1.263 1.00 0.00 H HETATM 217 HC8 UNL 1 -6.609 -0.640 -2.783 1.00 0.00 H HETATM 218 HC9 UNL 1 -4.942 -0.557 -2.054 1.00 0.00 H HETATM 219 HD0 UNL 1 -5.889 -0.975 0.185 1.00 0.00 H HETATM 220 HD1 UNL 1 -7.528 -1.122 -0.509 1.00 0.00 H HETATM 221 HD2 UNL 1 -5.664 1.346 -0.698 1.00 0.00 H HETATM 222 HD3 UNL 1 -7.307 1.147 -1.465 1.00 0.00 H HETATM 223 HD4 UNL 1 -7.001 0.635 1.550 1.00 0.00 H HETATM 224 HD5 UNL 1 -6.937 2.339 1.034 1.00 0.00 H HETATM 225 HD6 UNL 1 -8.378 1.349 0.642 1.00 0.00 H CONECT 1 2 90 91 92 CONECT 2 3 93 94 CONECT 3 4 95 96 CONECT 4 5 97 98 CONECT 5 6 99 100 CONECT 6 7 101 102 CONECT 7 8 103 104 CONECT 8 9 105 106 CONECT 9 10 107 108 CONECT 10 11 109 110 CONECT 11 12 111 112 CONECT 12 13 113 114 CONECT 13 14 115 116 CONECT 14 15 117 118 CONECT 15 16 119 120 CONECT 16 17 121 122 CONECT 17 18 123 124 CONECT 18 19 125 126 CONECT 19 20 127 128 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 44 129 CONECT 24 25 130 131 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 132 133 CONECT 29 30 134 135 CONECT 30 31 136 137 CONECT 31 32 138 139 CONECT 32 33 140 141 CONECT 33 34 142 143 CONECT 34 35 144 145 CONECT 35 36 146 147 CONECT 36 37 148 149 CONECT 37 38 150 151 CONECT 38 39 152 153 CONECT 39 40 154 155 CONECT 40 41 156 157 CONECT 41 42 43 158 CONECT 42 159 160 161 CONECT 43 162 163 164 CONECT 44 45 165 166 CONECT 45 46 CONECT 46 47 47 48 49 CONECT 48 167 CONECT 49 50 CONECT 50 51 168 169 CONECT 51 52 53 170 CONECT 52 171 CONECT 53 54 172 173 CONECT 54 55 CONECT 55 56 56 57 58 CONECT 57 174 CONECT 58 59 CONECT 59 60 175 176 CONECT 60 61 72 177 CONECT 61 62 178 179 CONECT 62 63 CONECT 63 64 64 65 CONECT 65 66 180 181 CONECT 66 67 182 183 CONECT 67 68 184 185 CONECT 68 69 186 187 CONECT 69 70 188 189 CONECT 70 71 190 191 CONECT 71 192 193 194 CONECT 72 73 CONECT 73 74 74 75 CONECT 75 76 195 196 CONECT 76 77 197 198 CONECT 77 78 199 200 CONECT 78 79 201 202 CONECT 79 80 203 204 CONECT 80 81 205 206 CONECT 81 82 207 208 CONECT 82 83 209 210 CONECT 83 84 211 212 CONECT 84 85 213 214 CONECT 85 86 215 216 CONECT 86 87 217 218 CONECT 87 88 219 220 CONECT 88 89 221 222 CONECT 89 223 224 225 END SMILES for HMDB0122628 (CL(8:0/16:0/i-17:0/20:0))[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC INCHI for HMDB0122628 (CL(8:0/16:0/i-17:0/20:0))InChI=1S/C70H136O17P2/c1-6-9-12-15-17-19-21-23-24-25-26-28-32-37-41-46-51-56-70(75)87-66(60-81-68(73)54-49-44-39-35-33-29-30-34-38-43-47-52-63(4)5)62-85-89(78,79)83-58-64(71)57-82-88(76,77)84-61-65(59-80-67(72)53-48-42-14-11-8-3)86-69(74)55-50-45-40-36-31-27-22-20-18-16-13-10-7-2/h63-66,71H,6-62H2,1-5H3,(H,76,77)(H,78,79)/t64-,65+,66+/m0/s1 3D Structure for HMDB0122628 (CL(8:0/16:0/i-17:0/20:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C70H136O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1311.789 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1310.925276915 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S)-3-({[(2R)-2-(hexadecanoyloxy)-3-(octanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-(icosanoyloxy)-3-[(15-methylhexadecanoyl)oxy]propoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-3-{[(2R)-2-(hexadecanoyloxy)-3-(octanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-(icosanoyloxy)-3-[(15-methylhexadecanoyl)oxy]propoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C70H136O17P2/c1-6-9-12-15-17-19-21-23-24-25-26-28-32-37-41-46-51-56-70(75)87-66(60-81-68(73)54-49-44-39-35-33-29-30-34-38-43-47-52-63(4)5)62-85-89(78,79)83-58-64(71)57-82-88(76,77)84-61-65(59-80-67(72)53-48-42-14-11-8-3)86-69(74)55-50-45-40-36-31-27-22-20-18-16-13-10-7-2/h63-66,71H,6-62H2,1-5H3,(H,76,77)(H,78,79)/t64-,65+,66+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QGIGXBHHTNOGGT-GLCCOQBGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as cardiolipins. These are glycerophospholipids in which the O1 and O3 oxygen atoms of the central glycerol moiety are each linked to one 1,2-diacylglycerol chain. Their general formula is OC(COP(O)(=O)OC[C@@H](CO[R1])O[R2])COP(O)(=O)OC[C@@H](CO[R3])O[R4], where R1-R4 are four fatty acyl chains. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerophospholipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycerophosphoglycerophosphoglycerols | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Cardiolipins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Health effect
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| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GC-MS Spectra
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131829225 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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