Showing metabocard for CL(11:0/22:0/i-24:0/i-24:0) (HMDB0201117)
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-10-13 15:01:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:36:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0201117 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(11:0/22:0/i-24:0/i-24:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(11:0/22:0/i-24:0/i-24:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(11:0/22:0/i-24:0/i-24:0) contains one chain of undecanoic acid at the C1 position, one chain of docosanoic acid at the C2 position, two chains of 22-methyltricosanoic 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 HMDB0201117 (CL(11:0/22:0/i-24:0/i-24:0))
1'-[1-undecanoyl,2-docosanoyl-sn-glycero-3-phospho],3'-[1,2-di22-methyltricosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(11:0/22:0/i-24:0/i-24:0)
Mrv1652310131717002D
112111 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0201117 (CL(11:0/22:0/i-24:0/i-24:0))HMDB0201117
RDKit 3D
CL(11:0/22:0/i-24:0/i-24:0)
285284 0 0 0 0 0 0 0 0999 V2000
-7.9749 9.1311 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.7469 4.4081 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8290 7.0678 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1974 6.8415 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.4215 5.2174 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1780 7.4072 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5937 7.1897 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.3058 4.5569 2.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.6392 1.4692 -5.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2757 2.1616 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3986 3.9796 3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0619 2.8748 4.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4404 2.6149 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5675 3.1205 5.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 2.9471 4.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7887 5.2327 5.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4947 4.6831 2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7748 5.0559 2.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8034 6.2854 3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3214 6.0278 3.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9258 1.2475 3.0014 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
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22 24 1 0
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25 26 1 0
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28 29 2 0
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25 40 1 0
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42 44 1 0
42 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
51 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
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59 60 2 0
59 61 1 0
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63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
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70 71 1 0
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72 73 1 0
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81 83 1 0
56 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
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101102 1 0
102103 1 0
103104 1 0
104105 1 0
105106 1 0
106107 1 0
107108 1 0
107109 1 0
1110 1 0
1111 1 0
1112 1 0
2113 1 0
2114 1 0
3115 1 0
3116 1 0
4117 1 0
4118 1 0
5119 1 0
5120 1 0
6121 1 0
6122 1 0
7123 1 0
7124 1 0
8125 1 0
8126 1 0
9127 1 0
9128 1 0
10129 1 0
10130 1 0
11131 1 0
11132 1 0
12133 1 0
12134 1 0
13135 1 0
13136 1 0
14137 1 0
14138 1 0
15139 1 0
15140 1 0
16141 1 0
16142 1 0
17143 1 0
17144 1 0
18145 1 0
18146 1 0
19147 1 0
19148 1 0
20149 1 0
20150 1 0
21151 1 0
21152 1 0
25153 1 6
26154 1 0
26155 1 0
30156 1 0
30157 1 0
31158 1 0
31159 1 0
32160 1 0
32161 1 0
33162 1 0
33163 1 0
34164 1 0
34165 1 0
35166 1 0
35167 1 0
36168 1 0
36169 1 0
37170 1 0
37171 1 0
38172 1 0
38173 1 0
39174 1 0
39175 1 0
39176 1 0
40177 1 0
40178 1 0
44179 1 0
46180 1 0
46181 1 0
47182 1 1
48183 1 0
49184 1 0
49185 1 0
53186 1 0
55187 1 0
55188 1 0
56189 1 1
57190 1 0
57191 1 0
61192 1 0
61193 1 0
62194 1 0
62195 1 0
63196 1 0
63197 1 0
64198 1 0
64199 1 0
65200 1 0
65201 1 0
66202 1 0
66203 1 0
67204 1 0
67205 1 0
68206 1 0
68207 1 0
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70210 1 0
70211 1 0
71212 1 0
71213 1 0
72214 1 0
72215 1 0
73216 1 0
73217 1 0
74218 1 0
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75220 1 0
75221 1 0
76222 1 0
76223 1 0
77224 1 0
77225 1 0
78226 1 0
78227 1 0
79228 1 0
79229 1 0
80230 1 0
80231 1 0
81232 1 0
82233 1 0
82234 1 0
82235 1 0
83236 1 0
83237 1 0
83238 1 0
87239 1 0
87240 1 0
88241 1 0
88242 1 0
89243 1 0
89244 1 0
90245 1 0
90246 1 0
91247 1 0
91248 1 0
92249 1 0
92250 1 0
93251 1 0
93252 1 0
94253 1 0
94254 1 0
95255 1 0
95256 1 0
96257 1 0
96258 1 0
97259 1 0
97260 1 0
98261 1 0
98262 1 0
99263 1 0
99264 1 0
100265 1 0
100266 1 0
101267 1 0
101268 1 0
102269 1 0
102270 1 0
103271 1 0
103272 1 0
104273 1 0
104274 1 0
105275 1 0
105276 1 0
106277 1 0
106278 1 0
107279 1 0
108280 1 0
108281 1 0
108282 1 0
109283 1 0
109284 1 0
109285 1 0
M END
3D SDF for HMDB0201117 (CL(11:0/22:0/i-24:0/i-24:0))
1'-[1-undecanoyl,2-docosanoyl-sn-glycero-3-phospho],3'-[1,2-di22-methyltricosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(11:0/22:0/i-24:0/i-24:0)
Mrv1652310131717002D
112111 0 0 1 0 999 V2000
28.9801 -8.8497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3984 -7.9046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
28.9258 -6.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.4528 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.3440 -5.9830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.2253 -7.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5639 -7.5431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.6598 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6987 -5.2740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.7374 -4.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6210 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7762 -5.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8926 -6.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4795 -6.1326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -4.8685 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
29.9759 -5.1901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.8473 -3.5722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9410 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9798 -9.8262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.0186 -9.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9022 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0574 -9.8262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.1458 -10.6705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.7327 -10.7128 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.1285 -9.3528 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
27.1285 -8.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.7090 -10.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0617 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0617 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3476 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9194 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2053 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4912 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7770 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0629 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3488 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6347 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9205 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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
12.7524 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0383 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3242 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6100 -6.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8959 -6.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1818 -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
9.9171 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2030 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4889 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7748 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0606 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3465 -9.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 -9.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6324 -10.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4314 -11.8544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7173 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0032 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2890 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5749 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8608 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1467 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4326 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7185 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0044 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2903 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5761 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8620 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1479 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4338 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7197 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0056 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2915 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5774 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8632 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1491 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4350 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7209 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7209 -10.2579 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
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12 10 1 0 0 0 0
12 28 1 0 0 0 0
13 40 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
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20 19 1 0 0 0 0
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22 20 1 0 0 0 0
22 63 1 0 0 0 0
23 88 1 0 0 0 0
25 4 1 0 0 0 0
25 26 2 0 0 0 0
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25 21 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
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100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
104105 1 0 0 0 0
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106107 1 0 0 0 0
107108 1 0 0 0 0
108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
110112 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0201117
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C90H176O17P2/c1-7-9-11-13-15-17-18-19-20-21-22-30-35-40-45-50-56-62-68-74-89(94)106-85(78-100-87(92)72-66-60-54-16-14-12-10-8-2)80-104-108(96,97)102-76-84(91)77-103-109(98,99)105-81-86(107-90(95)75-69-63-57-51-46-41-36-31-26-24-28-33-38-43-48-53-59-65-71-83(5)6)79-101-88(93)73-67-61-55-49-44-39-34-29-25-23-27-32-37-42-47-52-58-64-70-82(3)4/h82-86,91H,7-81H2,1-6H3,(H,96,97)(H,98,99)/t84-,85+,86+/m0/s1
> <INCHI_KEY>
BWIJKNLEQGAMIU-BREXPXGZSA-N
> <FORMULA>
C90H176O17P2
> <MOLECULAR_WEIGHT>
1592.329
> <EXACT_MASS>
1591.238278203
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
285
> <JCHEM_AVERAGE_POLARIZABILITY>
199.6432185267164
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2,3-bis[(22-methyltricosanoyl)oxy]propoxy][(2S)-3-({[(2R)-2-(docosanoyloxy)-3-(undecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid
> <ALOGPS_LOGP>
8.88
> <JCHEM_LOGP>
30.955685229
> <ALOGPS_LOGS>
-7.32
> <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>
448.2138999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
93
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.54e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(22-methyltricosanoyl)oxy]propoxy((2S)-3-{[(2R)-2-(docosanoyloxy)-3-(undecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0201117 (CL(11:0/22:0/i-24:0/i-24:0))HMDB0201117
RDKit 3D
CL(11:0/22:0/i-24:0/i-24:0)
285284 0 0 0 0 0 0 0 0999 V2000
-7.9749 9.1311 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9286 8.5173 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8779 7.4281 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8475 6.8508 1.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7975 5.7733 2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7868 5.2443 3.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7395 4.2131 3.7059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7331 3.7293 5.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6484 2.7342 5.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3718 2.1626 6.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2207 1.2448 6.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5593 0.5854 7.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 -0.2159 6.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 -0.8267 7.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 -1.6107 7.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3696 -0.7231 6.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -1.3668 5.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2119 -2.6471 4.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2710 -3.3382 4.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7118 -2.6212 2.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4687 -2.4995 2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5552 -2.0178 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6357 -1.7346 0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4126 -1.8635 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 -1.4821 -1.3023 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4031 -0.1438 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 0.8981 -0.8535 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 2.2093 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 2.4701 -1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 3.3412 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 4.4845 -1.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3649 5.6539 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7514 5.1898 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6287 6.3013 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9559 5.6673 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9592 6.6355 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2776 5.9885 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1639 4.8896 2.4607 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5092 4.2703 2.7565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3061 -2.4896 -2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -2.2326 -3.3065 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 -3.5436 -3.7945 P 0 0 0 0 0 5 0 0 0 0 0 0
0.9360 -4.7400 -3.9377 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1460 -3.9276 -2.6150 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7688 -3.2677 -5.2797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9905 -4.5576 -5.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6409 -4.4955 -7.1829 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8552 -5.7401 -7.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6444 -3.7473 -8.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4520 -2.5153 -7.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6518 -1.5247 -8.2811 P 0 0 0 0 0 5 0 0 0 0 0 0
-0.1502 -0.7686 -9.3507 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8463 -2.3626 -9.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2285 -0.3891 -7.2210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6087 -0.2705 -7.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9472 0.8266 -6.1183 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4435 0.8545 -5.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8030 -0.4833 -5.5610 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0354 -0.9981 -5.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0259 -0.2615 -5.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1667 -2.4724 -4.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8114 -2.9900 -4.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6762 -4.3871 -4.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4437 -4.8470 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1450 -6.3173 -2.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 -6.5891 -2.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2271 -5.9624 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7682 -6.2036 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 -5.6619 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 -5.8444 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7003 -5.4555 2.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4567 -4.1117 2.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0106 -2.9197 1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5015 -1.7335 2.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8325 -0.3815 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0783 0.5687 3.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2002 2.0005 2.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5564 2.9246 3.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9950 2.6026 3.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 3.3734 4.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9827 4.8332 4.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5388 5.2115 3.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7491 5.5897 4.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3733 2.0248 -6.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4928 2.5968 -5.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 1.9516 -4.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6937 3.8248 -5.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 3.8419 -4.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6211 2.9029 -5.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2519 1.4899 -5.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4440 0.5796 -5.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3370 0.5498 -4.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4559 -0.4570 -4.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3705 -0.5896 -3.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3477 -1.6554 -3.4665 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3388 -1.9746 -2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1431 -3.0856 -2.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2342 -3.7375 -2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.8797 -3.4125 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2615 -2.3756 2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2795 -1.2800 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3143 -0.2549 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4868 0.6526 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1663 1.6717 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7485 1.3997 2.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9424 8.1424 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7062 9.3348 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9057 7.8385 0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5198 7.7043 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8516 6.5034 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8108 6.2198 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0191 4.9978 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5266 6.1205 4.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7915 4.8434 3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 4.7069 3.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8382 3.3732 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6349 4.5987 5.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7332 3.2207 5.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 1.8628 4.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6807 3.1425 4.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2652 1.7292 7.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9821 3.0417 7.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4935 1.7592 5.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6167 0.4175 5.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2133 -0.0791 8.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1355 1.3315 8.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1891 0.5726 6.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8305 -0.8686 6.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0201117 (CL(11:0/22:0/i-24:0/i-24:0))HEADER PROTEIN 13-OCT-17 NONE TITLE NULL COMPND MOLECULE: 1'-[1-undecanoyl,2-docosanoyl-sn-glycero-3-phospho SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-OCT-17 0 HETATM 1 C UNK 0 54.096 -16.519 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 53.010 -14.755 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 53.995 -12.932 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 53.112 -18.342 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 52.909 -11.168 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 54.554 -14.223 0.000 0.00 0.00 O+0 HETATM 7 H UNK 0 51.453 -14.080 0.000 0.00 0.00 H+0 HETATM 8 C UNK 0 49.765 -8.809 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 47.971 -9.845 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 46.177 -8.809 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 51.559 -9.845 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 44.382 -9.845 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 46.466 -11.369 0.000 0.00 0.00 O+0 HETATM 14 H UNK 0 49.428 -11.448 0.000 0.00 0.00 H+0 HETATM 15 P UNK 0 53.848 -9.088 0.000 0.00 0.00 P+0 HETATM 16 O UNK 0 55.955 -9.688 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 53.848 -6.668 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 46.557 -17.306 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 44.762 -18.342 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 42.968 -17.306 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 48.351 -18.342 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 41.174 -18.342 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 43.206 -19.918 0.000 0.00 0.00 O+0 HETATM 24 H UNK 0 46.168 -19.997 0.000 0.00 0.00 H+0 HETATM 25 P UNK 0 50.640 -17.459 0.000 0.00 0.00 P+0 HETATM 26 O UNK 0 50.640 -15.919 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 49.857 -19.431 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 43.049 -9.075 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 43.049 -7.635 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 41.716 -9.846 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 40.382 -9.075 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 39.049 -9.846 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 37.716 -9.075 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 36.384 -9.846 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 35.050 -9.075 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 33.717 -9.846 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 32.384 -9.075 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 31.051 -9.846 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 29.718 -9.075 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 45.133 -13.578 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 30.469 -11.367 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 29.136 -12.139 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 27.803 -11.367 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 26.470 -12.139 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 25.137 -11.367 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 23.804 -12.139 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 22.471 -11.367 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 21.138 -12.139 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 19.805 -11.367 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 18.472 -12.139 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 17.139 -11.367 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 22.511 -18.343 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 19.845 -18.343 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 18.512 -17.572 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 17.179 -18.343 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 15.846 -17.572 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 14.513 -18.343 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 13.180 -17.572 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 11.847 -18.343 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 10.514 -17.572 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 10.514 -19.112 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 20.544 -20.688 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 19.211 -19.917 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 17.878 -20.688 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 16.545 -19.917 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 15.212 -20.688 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 13.879 -19.917 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 12.546 -20.688 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 12.546 -19.148 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 40 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 63 CONECT 23 19 88 CONECT 24 19 CONECT 25 4 26 27 21 CONECT 26 25 CONECT 27 25 CONECT 28 12 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 CONECT 39 38 CONECT 40 13 41 42 CONECT 41 40 CONECT 42 40 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 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 CONECT 62 61 CONECT 63 22 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 69 71 CONECT 71 70 72 CONECT 72 71 73 CONECT 73 72 74 CONECT 74 73 75 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 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 87 CONECT 86 85 CONECT 87 85 CONECT 88 23 89 90 CONECT 89 88 CONECT 90 88 91 CONECT 91 90 92 CONECT 92 91 93 CONECT 93 92 94 CONECT 94 93 95 CONECT 95 94 96 CONECT 96 95 97 CONECT 97 96 98 CONECT 98 97 99 CONECT 99 98 100 CONECT 100 99 101 CONECT 101 100 102 CONECT 102 101 103 CONECT 103 102 104 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 CONECT 107 106 108 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 112 CONECT 111 110 CONECT 112 110 MASTER 0 0 0 0 0 0 0 0 112 0 222 0 END 3D PDB for HMDB0201117 (CL(11:0/22:0/i-24:0/i-24:0))COMPND HMDB0201117 HETATM 1 C1 UNL 1 -7.975 9.131 -0.893 1.00 0.00 C HETATM 2 C2 UNL 1 -7.929 8.517 0.498 1.00 0.00 C HETATM 3 C3 UNL 1 -6.878 7.428 0.566 1.00 0.00 C HETATM 4 C4 UNL 1 -6.847 6.851 1.972 1.00 0.00 C HETATM 5 C5 UNL 1 -5.797 5.773 2.088 1.00 0.00 C HETATM 6 C6 UNL 1 -5.787 5.244 3.515 1.00 0.00 C HETATM 7 C7 UNL 1 -4.739 4.213 3.706 1.00 0.00 C HETATM 8 C8 UNL 1 -4.733 3.729 5.161 1.00 0.00 C HETATM 9 C9 UNL 1 -3.648 2.734 5.284 1.00 0.00 C HETATM 10 C10 UNL 1 -3.372 2.163 6.676 1.00 0.00 C HETATM 11 C11 UNL 1 -2.221 1.245 6.451 1.00 0.00 C HETATM 12 C12 UNL 1 -1.559 0.585 7.602 1.00 0.00 C HETATM 13 C13 UNL 1 -0.380 -0.216 6.981 1.00 0.00 C HETATM 14 C14 UNL 1 0.526 -0.827 7.960 1.00 0.00 C HETATM 15 C15 UNL 1 1.655 -1.611 7.309 1.00 0.00 C HETATM 16 C16 UNL 1 2.370 -0.723 6.335 1.00 0.00 C HETATM 17 C17 UNL 1 3.549 -1.367 5.646 1.00 0.00 C HETATM 18 C18 UNL 1 3.212 -2.647 4.985 1.00 0.00 C HETATM 19 C19 UNL 1 4.271 -3.338 4.213 1.00 0.00 C HETATM 20 C20 UNL 1 4.712 -2.621 2.929 1.00 0.00 C HETATM 21 C21 UNL 1 3.469 -2.500 2.108 1.00 0.00 C HETATM 22 C22 UNL 1 3.555 -2.018 0.737 1.00 0.00 C HETATM 23 O1 UNL 1 4.636 -1.735 0.173 1.00 0.00 O HETATM 24 O2 UNL 1 2.413 -1.863 -0.011 1.00 0.00 O HETATM 25 C23 UNL 1 2.183 -1.482 -1.302 1.00 0.00 C HETATM 26 C24 UNL 1 1.403 -0.144 -1.423 1.00 0.00 C HETATM 27 O3 UNL 1 2.142 0.898 -0.854 1.00 0.00 O HETATM 28 C25 UNL 1 1.698 2.209 -0.868 1.00 0.00 C HETATM 29 O4 UNL 1 0.596 2.470 -1.395 1.00 0.00 O HETATM 30 C26 UNL 1 2.478 3.341 -0.285 1.00 0.00 C HETATM 31 C27 UNL 1 2.589 4.485 -1.250 1.00 0.00 C HETATM 32 C28 UNL 1 3.365 5.654 -0.704 1.00 0.00 C HETATM 33 C29 UNL 1 4.751 5.190 -0.333 1.00 0.00 C HETATM 34 C30 UNL 1 5.629 6.301 0.210 1.00 0.00 C HETATM 35 C31 UNL 1 6.956 5.667 0.550 1.00 0.00 C HETATM 36 C32 UNL 1 7.959 6.635 1.095 1.00 0.00 C HETATM 37 C33 UNL 1 9.278 5.988 1.424 1.00 0.00 C HETATM 38 C34 UNL 1 9.164 4.890 2.461 1.00 0.00 C HETATM 39 C35 UNL 1 10.509 4.270 2.756 1.00 0.00 C HETATM 40 C36 UNL 1 1.306 -2.490 -2.001 1.00 0.00 C HETATM 41 O5 UNL 1 0.982 -2.233 -3.307 1.00 0.00 O HETATM 42 P1 UNL 1 -0.006 -3.544 -3.794 1.00 0.00 P HETATM 43 O6 UNL 1 0.936 -4.740 -3.938 1.00 0.00 O HETATM 44 O7 UNL 1 -1.146 -3.928 -2.615 1.00 0.00 O HETATM 45 O8 UNL 1 -0.769 -3.268 -5.280 1.00 0.00 O HETATM 46 C37 UNL 1 -0.990 -4.558 -5.825 1.00 0.00 C HETATM 47 C38 UNL 1 -1.641 -4.495 -7.183 1.00 0.00 C HETATM 48 O9 UNL 1 -1.855 -5.740 -7.729 1.00 0.00 O HETATM 49 C39 UNL 1 -0.644 -3.747 -8.076 1.00 0.00 C HETATM 50 O10 UNL 1 -0.452 -2.515 -7.496 1.00 0.00 O HETATM 51 P2 UNL 1 0.652 -1.525 -8.281 1.00 0.00 P HETATM 52 O11 UNL 1 -0.150 -0.769 -9.351 1.00 0.00 O HETATM 53 O12 UNL 1 1.846 -2.363 -9.092 1.00 0.00 O HETATM 54 O13 UNL 1 1.229 -0.389 -7.221 1.00 0.00 O HETATM 55 C40 UNL 1 2.609 -0.271 -7.135 1.00 0.00 C HETATM 56 C41 UNL 1 2.947 0.827 -6.118 1.00 0.00 C HETATM 57 C42 UNL 1 4.443 0.855 -5.936 1.00 0.00 C HETATM 58 O14 UNL 1 4.803 -0.483 -5.561 1.00 0.00 O HETATM 59 C43 UNL 1 6.035 -0.998 -5.312 1.00 0.00 C HETATM 60 O15 UNL 1 7.026 -0.261 -5.414 1.00 0.00 O HETATM 61 C44 UNL 1 6.167 -2.472 -4.913 1.00 0.00 C HETATM 62 C45 UNL 1 4.811 -2.990 -4.549 1.00 0.00 C HETATM 63 C46 UNL 1 4.676 -4.387 -4.141 1.00 0.00 C HETATM 64 C47 UNL 1 5.444 -4.847 -2.919 1.00 0.00 C HETATM 65 C48 UNL 1 5.145 -6.317 -2.652 1.00 0.00 C HETATM 66 C49 UNL 1 3.706 -6.589 -2.335 1.00 0.00 C HETATM 67 C50 UNL 1 3.227 -5.962 -1.052 1.00 0.00 C HETATM 68 C51 UNL 1 1.768 -6.204 -0.776 1.00 0.00 C HETATM 69 C52 UNL 1 1.309 -5.662 0.548 1.00 0.00 C HETATM 70 C53 UNL 1 -0.179 -5.844 0.710 1.00 0.00 C HETATM 71 C54 UNL 1 -0.700 -5.455 2.045 1.00 0.00 C HETATM 72 C55 UNL 1 -0.457 -4.112 2.556 1.00 0.00 C HETATM 73 C56 UNL 1 -1.011 -2.920 1.809 1.00 0.00 C HETATM 74 C57 UNL 1 -0.501 -1.733 2.591 1.00 0.00 C HETATM 75 C58 UNL 1 -0.832 -0.381 2.092 1.00 0.00 C HETATM 76 C59 UNL 1 -0.078 0.569 3.048 1.00 0.00 C HETATM 77 C60 UNL 1 -0.200 2.000 2.688 1.00 0.00 C HETATM 78 C61 UNL 1 0.556 2.925 3.655 1.00 0.00 C HETATM 79 C62 UNL 1 1.995 2.603 3.755 1.00 0.00 C HETATM 80 C63 UNL 1 2.840 3.373 4.683 1.00 0.00 C HETATM 81 C64 UNL 1 2.983 4.833 4.496 1.00 0.00 C HETATM 82 C65 UNL 1 3.539 5.212 3.139 1.00 0.00 C HETATM 83 C66 UNL 1 1.749 5.590 4.819 1.00 0.00 C HETATM 84 O16 UNL 1 2.373 2.025 -6.435 1.00 0.00 O HETATM 85 C67 UNL 1 1.493 2.597 -5.507 1.00 0.00 C HETATM 86 O17 UNL 1 1.390 1.952 -4.432 1.00 0.00 O HETATM 87 C68 UNL 1 0.694 3.825 -5.657 1.00 0.00 C HETATM 88 C69 UNL 1 -0.512 3.842 -4.767 1.00 0.00 C HETATM 89 C70 UNL 1 -1.621 2.903 -5.032 1.00 0.00 C HETATM 90 C71 UNL 1 -1.252 1.490 -5.132 1.00 0.00 C HETATM 91 C72 UNL 1 -2.444 0.580 -5.354 1.00 0.00 C HETATM 92 C73 UNL 1 -3.337 0.550 -4.136 1.00 0.00 C HETATM 93 C74 UNL 1 -4.456 -0.457 -4.365 1.00 0.00 C HETATM 94 C75 UNL 1 -5.371 -0.590 -3.136 1.00 0.00 C HETATM 95 C76 UNL 1 -6.348 -1.655 -3.467 1.00 0.00 C HETATM 96 C77 UNL 1 -7.339 -1.975 -2.311 1.00 0.00 C HETATM 97 C78 UNL 1 -8.143 -3.086 -2.844 1.00 0.00 C HETATM 98 C79 UNL 1 -9.234 -3.738 -2.131 1.00 0.00 C HETATM 99 C80 UNL 1 -9.033 -4.359 -0.816 1.00 0.00 C HETATM 100 C81 UNL 1 -8.880 -3.413 0.318 1.00 0.00 C HETATM 101 C82 UNL 1 -8.538 -4.145 1.606 1.00 0.00 C HETATM 102 C83 UNL 1 -8.539 -3.197 2.748 1.00 0.00 C HETATM 103 C84 UNL 1 -7.666 -2.001 2.549 1.00 0.00 C HETATM 104 C85 UNL 1 -6.262 -2.376 2.285 1.00 0.00 C HETATM 105 C86 UNL 1 -5.280 -1.280 2.148 1.00 0.00 C HETATM 106 C87 UNL 1 -5.314 -0.255 1.113 1.00 0.00 C HETATM 107 C88 UNL 1 -6.487 0.653 0.990 1.00 0.00 C HETATM 108 C89 UNL 1 -6.166 1.672 -0.130 1.00 0.00 C HETATM 109 C90 UNL 1 -6.749 1.400 2.247 1.00 0.00 C HETATM 110 H1 UNL 1 -8.831 9.790 -1.033 1.00 0.00 H HETATM 111 H2 UNL 1 -8.105 8.274 -1.605 1.00 0.00 H HETATM 112 H3 UNL 1 -7.007 9.581 -1.162 1.00 0.00 H HETATM 113 H4 UNL 1 -8.942 8.142 0.729 1.00 0.00 H HETATM 114 H5 UNL 1 -7.706 9.335 1.207 1.00 0.00 H HETATM 115 H6 UNL 1 -5.906 7.838 0.261 1.00 0.00 H HETATM 116 H7 UNL 1 -7.187 6.629 -0.133 1.00 0.00 H HETATM 117 H8 UNL 1 -6.520 7.704 2.623 1.00 0.00 H HETATM 118 H9 UNL 1 -7.852 6.503 2.237 1.00 0.00 H HETATM 119 H10 UNL 1 -4.811 6.220 1.823 1.00 0.00 H HETATM 120 H11 UNL 1 -6.019 4.998 1.342 1.00 0.00 H HETATM 121 H12 UNL 1 -5.527 6.120 4.146 1.00 0.00 H HETATM 122 H13 UNL 1 -6.792 4.843 3.735 1.00 0.00 H HETATM 123 H14 UNL 1 -3.754 4.707 3.481 1.00 0.00 H HETATM 124 H15 UNL 1 -4.838 3.373 3.008 1.00 0.00 H HETATM 125 H16 UNL 1 -4.635 4.599 5.811 1.00 0.00 H HETATM 126 H17 UNL 1 -5.733 3.221 5.275 1.00 0.00 H HETATM 127 H18 UNL 1 -3.860 1.863 4.608 1.00 0.00 H HETATM 128 H19 UNL 1 -2.681 3.142 4.859 1.00 0.00 H HETATM 129 H20 UNL 1 -4.265 1.729 7.108 1.00 0.00 H HETATM 130 H21 UNL 1 -2.982 3.042 7.255 1.00 0.00 H HETATM 131 H22 UNL 1 -1.493 1.759 5.765 1.00 0.00 H HETATM 132 H23 UNL 1 -2.617 0.417 5.798 1.00 0.00 H HETATM 133 H24 UNL 1 -2.213 -0.079 8.163 1.00 0.00 H HETATM 134 H25 UNL 1 -1.136 1.332 8.288 1.00 0.00 H HETATM 135 H26 UNL 1 0.189 0.573 6.406 1.00 0.00 H HETATM 136 H27 UNL 1 -0.830 -0.869 6.238 1.00 0.00 H HETATM 137 H28 UNL 1 0.950 -0.047 8.620 1.00 0.00 H HETATM 138 H29 UNL 1 -0.007 -1.530 8.632 1.00 0.00 H HETATM 139 H30 UNL 1 1.300 -2.557 6.875 1.00 0.00 H HETATM 140 H31 UNL 1 2.361 -1.872 8.117 1.00 0.00 H HETATM 141 H32 UNL 1 1.717 -0.327 5.534 1.00 0.00 H HETATM 142 H33 UNL 1 2.759 0.151 6.897 1.00 0.00 H HETATM 143 H34 UNL 1 4.339 -1.479 6.425 1.00 0.00 H HETATM 144 H35 UNL 1 3.912 -0.654 4.886 1.00 0.00 H HETATM 145 H36 UNL 1 2.935 -3.364 5.825 1.00 0.00 H HETATM 146 H37 UNL 1 2.258 -2.597 4.400 1.00 0.00 H HETATM 147 H38 UNL 1 4.053 -4.401 3.998 1.00 0.00 H HETATM 148 H39 UNL 1 5.203 -3.340 4.851 1.00 0.00 H HETATM 149 H40 UNL 1 5.172 -1.685 3.217 1.00 0.00 H HETATM 150 H41 UNL 1 5.447 -3.236 2.381 1.00 0.00 H HETATM 151 H42 UNL 1 2.860 -1.709 2.667 1.00 0.00 H HETATM 152 H43 UNL 1 2.920 -3.450 2.225 1.00 0.00 H HETATM 153 H44 UNL 1 3.126 -1.357 -1.893 1.00 0.00 H HETATM 154 H45 UNL 1 0.424 -0.344 -1.008 1.00 0.00 H HETATM 155 H46 UNL 1 1.254 0.086 -2.496 1.00 0.00 H HETATM 156 H47 UNL 1 3.465 2.956 -0.059 1.00 0.00 H HETATM 157 H48 UNL 1 1.967 3.611 0.648 1.00 0.00 H HETATM 158 H49 UNL 1 2.923 4.184 -2.252 1.00 0.00 H HETATM 159 H50 UNL 1 1.534 4.862 -1.399 1.00 0.00 H HETATM 160 H51 UNL 1 3.402 6.454 -1.482 1.00 0.00 H HETATM 161 H52 UNL 1 2.863 5.998 0.216 1.00 0.00 H HETATM 162 H53 UNL 1 4.747 4.408 0.442 1.00 0.00 H HETATM 163 H54 UNL 1 5.235 4.785 -1.234 1.00 0.00 H HETATM 164 H55 UNL 1 5.829 7.068 -0.594 1.00 0.00 H HETATM 165 H56 UNL 1 5.197 6.841 1.049 1.00 0.00 H HETATM 166 H57 UNL 1 6.810 4.856 1.295 1.00 0.00 H HETATM 167 H58 UNL 1 7.422 5.217 -0.367 1.00 0.00 H HETATM 168 H59 UNL 1 8.178 7.407 0.319 1.00 0.00 H HETATM 169 H60 UNL 1 7.594 7.190 1.988 1.00 0.00 H HETATM 170 H61 UNL 1 9.999 6.721 1.851 1.00 0.00 H HETATM 171 H62 UNL 1 9.752 5.602 0.496 1.00 0.00 H HETATM 172 H63 UNL 1 8.766 5.311 3.400 1.00 0.00 H HETATM 173 H64 UNL 1 8.521 4.093 2.069 1.00 0.00 H HETATM 174 H65 UNL 1 11.306 4.557 2.059 1.00 0.00 H HETATM 175 H66 UNL 1 10.426 3.163 2.737 1.00 0.00 H HETATM 176 H67 UNL 1 10.823 4.494 3.818 1.00 0.00 H HETATM 177 H68 UNL 1 0.321 -2.609 -1.458 1.00 0.00 H HETATM 178 H69 UNL 1 1.747 -3.512 -1.978 1.00 0.00 H HETATM 179 H70 UNL 1 -2.075 -3.858 -2.965 1.00 0.00 H HETATM 180 H71 UNL 1 -0.060 -5.131 -5.894 1.00 0.00 H HETATM 181 H72 UNL 1 -1.673 -5.135 -5.166 1.00 0.00 H HETATM 182 H73 UNL 1 -2.618 -3.977 -7.171 1.00 0.00 H HETATM 183 H74 UNL 1 -2.214 -5.634 -8.640 1.00 0.00 H HETATM 184 H75 UNL 1 -0.998 -3.611 -9.101 1.00 0.00 H HETATM 185 H76 UNL 1 0.315 -4.295 -8.049 1.00 0.00 H HETATM 186 H77 UNL 1 1.982 -3.249 -8.707 1.00 0.00 H HETATM 187 H78 UNL 1 2.955 -1.202 -6.639 1.00 0.00 H HETATM 188 H79 UNL 1 3.144 -0.188 -8.074 1.00 0.00 H HETATM 189 H80 UNL 1 2.555 0.434 -5.148 1.00 0.00 H HETATM 190 H81 UNL 1 4.639 1.469 -5.012 1.00 0.00 H HETATM 191 H82 UNL 1 5.013 1.249 -6.768 1.00 0.00 H HETATM 192 H83 UNL 1 6.858 -2.462 -4.057 1.00 0.00 H HETATM 193 H84 UNL 1 6.650 -2.969 -5.761 1.00 0.00 H HETATM 194 H85 UNL 1 4.370 -2.250 -3.839 1.00 0.00 H HETATM 195 H86 UNL 1 4.186 -2.864 -5.492 1.00 0.00 H HETATM 196 H87 UNL 1 3.609 -4.662 -3.964 1.00 0.00 H HETATM 197 H88 UNL 1 4.952 -5.029 -5.035 1.00 0.00 H HETATM 198 H89 UNL 1 6.519 -4.791 -3.168 1.00 0.00 H HETATM 199 H90 UNL 1 5.248 -4.223 -2.050 1.00 0.00 H HETATM 200 H91 UNL 1 5.745 -6.623 -1.780 1.00 0.00 H HETATM 201 H92 UNL 1 5.510 -6.874 -3.525 1.00 0.00 H HETATM 202 H93 UNL 1 3.656 -7.710 -2.149 1.00 0.00 H HETATM 203 H94 UNL 1 3.015 -6.434 -3.188 1.00 0.00 H HETATM 204 H95 UNL 1 3.784 -6.385 -0.165 1.00 0.00 H HETATM 205 H96 UNL 1 3.488 -4.887 -1.084 1.00 0.00 H HETATM 206 H97 UNL 1 1.121 -5.857 -1.583 1.00 0.00 H HETATM 207 H98 UNL 1 1.656 -7.333 -0.786 1.00 0.00 H HETATM 208 H99 UNL 1 1.623 -4.611 0.696 1.00 0.00 H HETATM 209 HA0 UNL 1 1.803 -6.253 1.352 1.00 0.00 H HETATM 210 HA1 UNL 1 -0.372 -6.932 0.558 1.00 0.00 H HETATM 211 HA2 UNL 1 -0.758 -5.282 -0.048 1.00 0.00 H HETATM 212 HA3 UNL 1 -1.793 -5.755 2.093 1.00 0.00 H HETATM 213 HA4 UNL 1 -0.237 -6.185 2.784 1.00 0.00 H HETATM 214 HA5 UNL 1 -0.780 -4.028 3.637 1.00 0.00 H HETATM 215 HA6 UNL 1 0.677 -3.996 2.659 1.00 0.00 H HETATM 216 HA7 UNL 1 -0.709 -2.929 0.754 1.00 0.00 H HETATM 217 HA8 UNL 1 -2.118 -2.986 1.825 1.00 0.00 H HETATM 218 HA9 UNL 1 -0.956 -1.825 3.604 1.00 0.00 H HETATM 219 HB0 UNL 1 0.579 -1.837 2.652 1.00 0.00 H HETATM 220 HB1 UNL 1 -0.641 -0.176 1.054 1.00 0.00 H HETATM 221 HB2 UNL 1 -1.928 -0.205 2.294 1.00 0.00 H HETATM 222 HB3 UNL 1 -0.508 0.397 4.045 1.00 0.00 H HETATM 223 HB4 UNL 1 0.976 0.192 3.025 1.00 0.00 H HETATM 224 HB5 UNL 1 -1.251 2.341 2.581 1.00 0.00 H HETATM 225 HB6 UNL 1 0.276 2.162 1.702 1.00 0.00 H HETATM 226 HB7 UNL 1 0.399 3.980 3.282 1.00 0.00 H HETATM 227 HB8 UNL 1 0.062 2.875 4.614 1.00 0.00 H HETATM 228 HB9 UNL 1 2.080 1.516 4.049 1.00 0.00 H HETATM 229 HC0 UNL 1 2.440 2.615 2.719 1.00 0.00 H HETATM 230 HC1 UNL 1 2.567 3.120 5.751 1.00 0.00 H HETATM 231 HC2 UNL 1 3.898 2.947 4.615 1.00 0.00 H HETATM 232 HC3 UNL 1 3.789 5.233 5.221 1.00 0.00 H HETATM 233 HC4 UNL 1 4.495 4.683 2.939 1.00 0.00 H HETATM 234 HC5 UNL 1 2.775 5.056 2.375 1.00 0.00 H HETATM 235 HC6 UNL 1 3.803 6.285 3.184 1.00 0.00 H HETATM 236 HC7 UNL 1 1.321 6.028 3.893 1.00 0.00 H HETATM 237 HC8 UNL 1 1.963 6.450 5.518 1.00 0.00 H HETATM 238 HC9 UNL 1 0.957 5.000 5.313 1.00 0.00 H HETATM 239 HD0 UNL 1 1.349 4.688 -5.453 1.00 0.00 H HETATM 240 HD1 UNL 1 0.407 3.919 -6.739 1.00 0.00 H HETATM 241 HD2 UNL 1 -0.844 4.909 -4.710 1.00 0.00 H HETATM 242 HD3 UNL 1 -0.131 3.634 -3.728 1.00 0.00 H HETATM 243 HD4 UNL 1 -2.315 2.991 -4.123 1.00 0.00 H HETATM 244 HD5 UNL 1 -2.299 3.256 -5.864 1.00 0.00 H HETATM 245 HD6 UNL 1 -0.875 1.145 -4.122 1.00 0.00 H HETATM 246 HD7 UNL 1 -0.548 1.250 -5.960 1.00 0.00 H HETATM 247 HD8 UNL 1 -3.030 0.928 -6.243 1.00 0.00 H HETATM 248 HD9 UNL 1 -2.085 -0.435 -5.615 1.00 0.00 H HETATM 249 HE0 UNL 1 -3.730 1.531 -3.909 1.00 0.00 H HETATM 250 HE1 UNL 1 -2.682 0.205 -3.279 1.00 0.00 H HETATM 251 HE2 UNL 1 -4.012 -1.404 -4.661 1.00 0.00 H HETATM 252 HE3 UNL 1 -5.125 -0.045 -5.172 1.00 0.00 H HETATM 253 HE4 UNL 1 -5.780 0.381 -2.856 1.00 0.00 H HETATM 254 HE5 UNL 1 -4.681 -0.940 -2.313 1.00 0.00 H HETATM 255 HE6 UNL 1 -5.777 -2.615 -3.620 1.00 0.00 H HETATM 256 HE7 UNL 1 -6.968 -1.418 -4.345 1.00 0.00 H HETATM 257 HE8 UNL 1 -7.817 -1.038 -2.083 1.00 0.00 H HETATM 258 HE9 UNL 1 -6.657 -2.252 -1.469 1.00 0.00 H HETATM 259 HF0 UNL 1 -8.603 -2.679 -3.822 1.00 0.00 H HETATM 260 HF1 UNL 1 -7.410 -3.844 -3.291 1.00 0.00 H HETATM 261 HF2 UNL 1 -10.093 -2.982 -2.044 1.00 0.00 H HETATM 262 HF3 UNL 1 -9.687 -4.510 -2.857 1.00 0.00 H HETATM 263 HF4 UNL 1 -8.239 -5.156 -0.813 1.00 0.00 H HETATM 264 HF5 UNL 1 -9.971 -4.966 -0.590 1.00 0.00 H HETATM 265 HF6 UNL 1 -8.232 -2.592 0.096 1.00 0.00 H HETATM 266 HF7 UNL 1 -9.913 -2.978 0.514 1.00 0.00 H HETATM 267 HF8 UNL 1 -9.324 -4.911 1.778 1.00 0.00 H HETATM 268 HF9 UNL 1 -7.591 -4.714 1.473 1.00 0.00 H HETATM 269 HG0 UNL 1 -9.596 -2.789 2.844 1.00 0.00 H HETATM 270 HG1 UNL 1 -8.269 -3.696 3.711 1.00 0.00 H HETATM 271 HG2 UNL 1 -8.157 -1.383 1.774 1.00 0.00 H HETATM 272 HG3 UNL 1 -7.676 -1.370 3.493 1.00 0.00 H HETATM 273 HG4 UNL 1 -5.949 -3.080 3.128 1.00 0.00 H HETATM 274 HG5 UNL 1 -6.149 -3.037 1.380 1.00 0.00 H HETATM 275 HG6 UNL 1 -4.264 -1.798 2.048 1.00 0.00 H HETATM 276 HG7 UNL 1 -5.135 -0.761 3.166 1.00 0.00 H HETATM 277 HG8 UNL 1 -4.379 0.415 1.213 1.00 0.00 H HETATM 278 HG9 UNL 1 -5.148 -0.677 0.072 1.00 0.00 H HETATM 279 HH0 UNL 1 -7.434 0.138 0.674 1.00 0.00 H HETATM 280 HH1 UNL 1 -6.758 1.391 -0.999 1.00 0.00 H HETATM 281 HH2 UNL 1 -5.074 1.690 -0.259 1.00 0.00 H HETATM 282 HH3 UNL 1 -6.478 2.682 0.244 1.00 0.00 H HETATM 283 HH4 UNL 1 -7.690 1.084 2.764 1.00 0.00 H HETATM 284 HH5 UNL 1 -6.896 2.471 2.017 1.00 0.00 H HETATM 285 HH6 UNL 1 -5.926 1.248 3.001 1.00 0.00 H CONECT 1 2 110 111 112 CONECT 2 3 113 114 CONECT 3 4 115 116 CONECT 4 5 117 118 CONECT 5 6 119 120 CONECT 6 7 121 122 CONECT 7 8 123 124 CONECT 8 9 125 126 CONECT 9 10 127 128 CONECT 10 11 129 130 CONECT 11 12 131 132 CONECT 12 13 133 134 CONECT 13 14 135 136 CONECT 14 15 137 138 CONECT 15 16 139 140 CONECT 16 17 141 142 CONECT 17 18 143 144 CONECT 18 19 145 146 CONECT 19 20 147 148 CONECT 20 21 149 150 CONECT 21 22 151 152 CONECT 22 23 23 24 CONECT 24 25 CONECT 25 26 40 153 CONECT 26 27 154 155 CONECT 27 28 CONECT 28 29 29 30 CONECT 30 31 156 157 CONECT 31 32 158 159 CONECT 32 33 160 161 CONECT 33 34 162 163 CONECT 34 35 164 165 CONECT 35 36 166 167 CONECT 36 37 168 169 CONECT 37 38 170 171 CONECT 38 39 172 173 CONECT 39 174 175 176 CONECT 40 41 177 178 CONECT 41 42 CONECT 42 43 43 44 45 CONECT 44 179 CONECT 45 46 CONECT 46 47 180 181 CONECT 47 48 49 182 CONECT 48 183 CONECT 49 50 184 185 CONECT 50 51 CONECT 51 52 52 53 54 CONECT 53 186 CONECT 54 55 CONECT 55 56 187 188 CONECT 56 57 84 189 CONECT 57 58 190 191 CONECT 58 59 CONECT 59 60 60 61 CONECT 61 62 192 193 CONECT 62 63 194 195 CONECT 63 64 196 197 CONECT 64 65 198 199 CONECT 65 66 200 201 CONECT 66 67 202 203 CONECT 67 68 204 205 CONECT 68 69 206 207 CONECT 69 70 208 209 CONECT 70 71 210 211 CONECT 71 72 212 213 CONECT 72 73 214 215 CONECT 73 74 216 217 CONECT 74 75 218 219 CONECT 75 76 220 221 CONECT 76 77 222 223 CONECT 77 78 224 225 CONECT 78 79 226 227 CONECT 79 80 228 229 CONECT 80 81 230 231 CONECT 81 82 83 232 CONECT 82 233 234 235 CONECT 83 236 237 238 CONECT 84 85 CONECT 85 86 86 87 CONECT 87 88 239 240 CONECT 88 89 241 242 CONECT 89 90 243 244 CONECT 90 91 245 246 CONECT 91 92 247 248 CONECT 92 93 249 250 CONECT 93 94 251 252 CONECT 94 95 253 254 CONECT 95 96 255 256 CONECT 96 97 257 258 CONECT 97 98 259 260 CONECT 98 99 261 262 CONECT 99 100 263 264 CONECT 100 101 265 266 CONECT 101 102 267 268 CONECT 102 103 269 270 CONECT 103 104 271 272 CONECT 104 105 273 274 CONECT 105 106 275 276 CONECT 106 107 277 278 CONECT 107 108 109 279 CONECT 108 280 281 282 CONECT 109 283 284 285 END SMILES for HMDB0201117 (CL(11:0/22:0/i-24:0/i-24:0))[H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C INCHI for HMDB0201117 (CL(11:0/22:0/i-24:0/i-24:0))InChI=1S/C90H176O17P2/c1-7-9-11-13-15-17-18-19-20-21-22-30-35-40-45-50-56-62-68-74-89(94)106-85(78-100-87(92)72-66-60-54-16-14-12-10-8-2)80-104-108(96,97)102-76-84(91)77-103-109(98,99)105-81-86(107-90(95)75-69-63-57-51-46-41-36-31-26-24-28-33-38-43-48-53-59-65-71-83(5)6)79-101-88(93)73-67-61-55-49-44-39-34-29-25-23-27-32-37-42-47-52-58-64-70-82(3)4/h82-86,91H,7-81H2,1-6H3,(H,96,97)(H,98,99)/t84-,85+,86+/m0/s1 3D Structure for HMDB0201117 (CL(11:0/22:0/i-24:0/i-24:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C90H176O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1592.329 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1591.238278203 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2,3-bis[(22-methyltricosanoyl)oxy]propoxy][(2S)-3-({[(2R)-2-(docosanoyloxy)-3-(undecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2,3-bis[(22-methyltricosanoyl)oxy]propoxy((2S)-3-{[(2R)-2-(docosanoyloxy)-3-(undecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C90H176O17P2/c1-7-9-11-13-15-17-18-19-20-21-22-30-35-40-45-50-56-62-68-74-89(94)106-85(78-100-87(92)72-66-60-54-16-14-12-10-8-2)80-104-108(96,97)102-76-84(91)77-103-109(98,99)105-81-86(107-90(95)75-69-63-57-51-46-41-36-31-26-24-28-33-38-43-48-53-59-65-71-83(5)6)79-101-88(93)73-67-61-55-49-44-39-34-29-25-23-27-32-37-42-47-52-58-64-70-82(3)4/h82-86,91H,7-81H2,1-6H3,(H,96,97)(H,98,99)/t84-,85+,86+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BWIJKNLEQGAMIU-BREXPXGZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Health effect
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| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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