Showing metabocard for CL(i-13:0/20:0/i-24:0/a-25:0) (HMDB0222966)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-10-15 12:27:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:46:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0222966 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(i-13:0/20:0/i-24:0/a-25:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(i-13:0/20:0/i-24:0/a-25:0) is a cardiolipin (CL). Cardiolipins are sometimes called a 'double' phospholipid because they have four fatty acid tails, instead of the usual two. CL(i-13:0/20:0/i-24:0/a-25:0) contains one chain of 11-methyldodecanoic acid at the C1 position, one chain of eicosanoic acid at the C2 position, one chain of 22-methyltricosanoic acid at the C3 position, one chain of 22-methyltetracosanoic 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 HMDB0222966 (CL(i-13:0/20:0/i-24:0/a-25:0))
1'-[1-11-methyldodecanoyl,2-eicosanoyl-sn-glycero-3-phospho],3'-[1-22-methyltricosanoyl,2-22-methyltetracosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-13:0/20:0/i-24:0/a-25:0)
Mrv1652310151714272D
113112 0 0 1 0 999 V2000
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M END
3D MOL for HMDB0222966 (CL(i-13:0/20:0/i-24:0/a-25:0))HMDB0222966
RDKit 3D
CL(i-13:0/20:0/i-24:0/a-25:0)
288287 0 0 0 0 0 0 0 0999 V2000
-1.4328 6.7232 -6.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2248 1.2686 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0515 1.4353 2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4377 1.5586 3.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1172 3.3524 6.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3774 6.8231 5.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5615 -7.7442 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2012 -7.3175 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 -6.9998 -2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.1494 -5.4244 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 -3.5816 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6693 -4.6088 -2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7725 -5.1713 -4.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6758 -4.1150 -3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 -3.1974 -4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 -2.2027 -3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2429 -2.6506 -4.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 -3.6313 -6.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7583 -1.6851 -6.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7571 -0.7057 -5.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9126 -2.1571 -7.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2581 -0.0975 -8.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5752 0.1649 -8.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3356 2.1050 -7.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8503 1.0884 -6.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 0.4738 -5.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9338 3.3078 -5.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6848 3.0277 -5.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4472 2.2595 -4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6189 1.4167 -7.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7206 0.4760 -8.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5219 2.3148 -9.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0398 3.5173 -7.9846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8048 2.6889 -9.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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109110 1 0
1111 1 0
1112 1 0
1113 1 0
2114 1 0
2115 1 0
3116 1 0
3117 1 0
4118 1 0
4119 1 0
5120 1 0
5121 1 0
6122 1 0
6123 1 0
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9128 1 0
9129 1 0
10130 1 0
10131 1 0
11132 1 0
11133 1 0
12134 1 0
12135 1 0
13136 1 0
13137 1 0
14138 1 0
14139 1 0
15140 1 0
15141 1 0
16142 1 0
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19148 1 0
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23150 1 1
24151 1 0
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28153 1 0
28154 1 0
29155 1 0
29156 1 0
30157 1 0
30158 1 0
31159 1 0
31160 1 0
32161 1 0
32162 1 0
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34165 1 0
34166 1 0
35167 1 0
35168 1 0
36169 1 0
36170 1 0
37171 1 0
38172 1 0
38173 1 0
38174 1 0
39175 1 0
39176 1 0
39177 1 0
40178 1 0
40179 1 0
44180 1 0
46181 1 0
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47183 1 1
48184 1 0
49185 1 0
49186 1 0
53187 1 0
55188 1 0
55189 1 0
56190 1 1
57191 1 0
57192 1 0
61193 1 0
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62195 1 0
62196 1 0
63197 1 0
63198 1 0
64199 1 0
64200 1 0
65201 1 0
65202 1 0
66203 1 0
66204 1 0
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72215 1 0
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73217 1 0
73218 1 0
74219 1 0
74220 1 0
75221 1 0
75222 1 0
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78227 1 0
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79229 1 0
79230 1 0
80231 1 0
80232 1 0
81233 1 0
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82235 1 0
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83237 1 0
83238 1 0
83239 1 0
87240 1 0
87241 1 0
88242 1 0
88243 1 0
89244 1 0
89245 1 0
90246 1 0
90247 1 0
91248 1 0
91249 1 0
92250 1 0
92251 1 0
93252 1 0
93253 1 0
94254 1 0
94255 1 0
95256 1 0
95257 1 0
96258 1 0
96259 1 0
97260 1 0
97261 1 0
98262 1 0
98263 1 0
99264 1 0
99265 1 0
100266 1 0
100267 1 0
101268 1 0
101269 1 0
102270 1 0
102271 1 0
103272 1 0
103273 1 0
104274 1 0
104275 1 0
105276 1 0
105277 1 0
106278 1 0
106279 1 0
107280 1 0
108281 1 0
108282 1 0
108283 1 0
109284 1 0
109285 1 0
110286 1 0
110287 1 0
110288 1 0
M END
3D SDF for HMDB0222966 (CL(i-13:0/20:0/i-24:0/a-25:0))
1'-[1-11-methyldodecanoyl,2-eicosanoyl-sn-glycero-3-phospho],3'-[1-22-methyltricosanoyl,2-22-methyltetracosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-13:0/20:0/i-24:0/a-25:0)
Mrv1652310151714272D
113112 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
15.2064 -5.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2064 -4.4497 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
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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
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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
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
6.0068 -10.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
9 8 1 0 0 0 0
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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 42 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
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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 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
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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
105106 1 0 0 0 0
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110112 1 0 0 0 0
112113 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0222966
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C91H178O17P2/c1-8-10-11-12-13-14-15-16-17-22-30-35-40-45-52-60-67-75-91(96)108-87(79-102-89(94)73-66-59-54-47-49-56-63-70-83(5)6)81-106-110(99,100)104-77-85(92)76-103-109(97,98)105-80-86(78-101-88(93)72-65-58-51-44-39-34-29-25-20-18-23-27-32-37-42-48-55-62-69-82(3)4)107-90(95)74-68-61-53-46-41-36-31-26-21-19-24-28-33-38-43-50-57-64-71-84(7)9-2/h82-87,92H,8-81H2,1-7H3,(H,97,98)(H,99,100)/t84?,85-,86-,87-/m1/s1
> <INCHI_KEY>
PUTLDKLVCZMTQU-GQLKZBEASA-N
> <FORMULA>
C91H178O17P2
> <MOLECULAR_WEIGHT>
1606.356
> <EXACT_MASS>
1605.253928268
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
288
> <JCHEM_AVERAGE_POLARIZABILITY>
201.46398700666094
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-({hydroxy[(2R)-2-[(22-methyltetracosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-2-(icosanoyloxy)-3-[(11-methyldodecanoyl)oxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.85
> <JCHEM_LOGP>
31.242704325333335
> <ALOGPS_LOGS>
-7.36
> <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>
452.76249999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
93
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.08e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-{[hydroxy((2R)-2-[(22-methyltetracosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy)phosphoryl]oxy}propoxy((2R)-2-(icosanoyloxy)-3-[(11-methyldodecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0222966 (CL(i-13:0/20:0/i-24:0/a-25:0))HMDB0222966
RDKit 3D
CL(i-13:0/20:0/i-24:0/a-25:0)
288287 0 0 0 0 0 0 0 0999 V2000
-1.4328 6.7232 -6.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8390 5.6169 -5.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6337 6.0946 -3.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5429 7.3258 -3.7020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 7.9236 -2.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3420 9.0945 -2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8039 9.0655 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5026 8.5429 -3.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0134 8.7898 -3.3023 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6692 8.1556 -2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5869 6.6372 -2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3688 6.1217 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3904 4.6364 -0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2587 4.2597 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3609 2.7929 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0709 2.0785 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4093 2.5979 2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1119 1.8689 2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3053 0.4047 2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 -0.2805 3.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0652 -1.4187 3.6228 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 0.2360 2.7484 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 -0.5168 3.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8361 0.3540 4.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6643 -0.2420 4.5712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6035 -1.3754 5.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6604 -1.9698 5.6341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6887 -1.9014 5.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4623 -3.0674 6.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 -3.5052 7.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9782 -4.5674 8.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5683 -5.9589 7.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1463 -6.1560 7.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2066 -7.6640 7.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6465 -7.8142 7.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 -9.1893 7.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5304 -10.1358 6.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5387 -9.6613 4.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1804 -10.6241 6.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 -0.8165 1.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3519 0.3224 1.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3875 -0.2310 -0.0582 P 0 0 0 0 0 5 0 0 0 0 0 0
0.2254 -1.5786 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2048 -0.4452 -1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9036 0.8515 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 0.1499 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3160 0.9708 -0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3871 1.4560 -1.7524 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4859 0.0744 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7346 0.6343 -0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8720 -0.6224 0.1797 P 0 0 0 0 0 5 0 0 0 0 0 0
8.0859 0.0139 0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2845 -1.5107 -1.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0425 -1.5738 1.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4923 -2.8328 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 -3.4599 2.4906 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5376 -2.5053 3.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 -1.2021 3.2345 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2565 -0.0877 4.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2988 -0.1376 5.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0978 1.2648 3.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9328 2.3428 4.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7046 2.2968 5.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4498 2.4012 4.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2613 2.3470 5.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2368 3.4488 6.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9456 4.8291 5.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4661 5.7356 4.9455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0926 5.6714 3.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 5.8088 3.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7455 5.9234 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 6.0339 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9904 4.7909 2.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8136 3.6673 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 4.1122 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4207 3.1391 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0474 1.7991 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9563 1.0397 -2.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 -0.3429 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8631 -0.5241 -1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9199 0.1076 -2.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9135 -0.4113 -4.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2834 -0.3381 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2328 -3.4193 1.9483 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 -4.5578 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0756 -5.6471 1.8168 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1160 -4.5123 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5322 -5.7159 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6595 -6.9874 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8421 -8.0977 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2192 -9.4111 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 -9.7875 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6157 -10.3604 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9681 -10.5135 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5288 -9.3214 -1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 -8.0536 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1688 -6.9731 -2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1860 -5.6678 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6444 -4.4949 -2.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7208 -4.2899 -3.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1807 -3.0750 -4.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2947 -2.7948 -5.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -1.5443 -6.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 -1.2733 -7.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1789 -0.0061 -7.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1003 1.2043 -7.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7117 1.3625 -6.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 2.5594 -5.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6322 1.4202 -7.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7502 2.5561 -8.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 6.3241 -7.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4690 7.1466 -5.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2111 7.5013 -6.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3255 4.6776 -5.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9557 5.5017 -5.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 6.3314 -3.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9680 5.2898 -3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0334 8.0753 -4.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4839 7.0424 -4.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6955 7.1511 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3905 8.1668 -2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9631 9.5977 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9960 9.9036 -2.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1561 10.1535 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1584 8.5678 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3855 7.4015 -3.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0222966 (CL(i-13:0/20:0/i-24:0/a-25:0))HEADER PROTEIN 15-OCT-17 NONE TITLE NULL COMPND MOLECULE: 1'-[1-11-methyldodecanoyl,2-eicosanoyl-sn-glycero- SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 15-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 28.385 -9.846 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 28.385 -8.306 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 45.133 -12.139 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 45.133 -13.578 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 43.800 -11.367 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 42.467 -12.139 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 41.134 -11.367 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 39.801 -12.139 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 38.468 -11.367 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 37.135 -12.139 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 35.802 -11.367 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 34.469 -12.139 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 33.136 -11.367 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 31.803 -12.139 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 30.469 -11.367 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 29.136 -12.139 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 27.803 -11.367 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 26.470 -12.139 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 25.137 -11.367 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 23.804 -12.139 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 22.471 -11.367 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 21.138 -12.139 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 19.805 -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 HETATM 113 C UNK 0 11.213 -19.919 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 6 7 3 CONECT 3 2 5 CONECT 4 1 25 CONECT 5 3 15 CONECT 6 2 CONECT 7 2 CONECT 8 9 11 CONECT 9 8 13 14 10 CONECT 10 9 12 CONECT 11 8 15 CONECT 12 10 28 CONECT 13 9 42 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 40 41 CONECT 40 39 CONECT 41 39 CONECT 42 13 43 44 CONECT 43 42 CONECT 44 42 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 112 110 113 CONECT 113 112 MASTER 0 0 0 0 0 0 0 0 113 0 224 0 END 3D PDB for HMDB0222966 (CL(i-13:0/20:0/i-24:0/a-25:0))COMPND HMDB0222966 HETATM 1 C1 UNL 1 -1.433 6.723 -6.212 1.00 0.00 C HETATM 2 C2 UNL 1 -1.839 5.617 -5.263 1.00 0.00 C HETATM 3 C3 UNL 1 -1.634 6.095 -3.816 1.00 0.00 C HETATM 4 C4 UNL 1 -2.543 7.326 -3.702 1.00 0.00 C HETATM 5 C5 UNL 1 -2.498 7.924 -2.352 1.00 0.00 C HETATM 6 C6 UNL 1 -3.342 9.095 -2.161 1.00 0.00 C HETATM 7 C7 UNL 1 -4.804 9.066 -2.184 1.00 0.00 C HETATM 8 C8 UNL 1 -5.503 8.543 -3.379 1.00 0.00 C HETATM 9 C9 UNL 1 -7.013 8.790 -3.302 1.00 0.00 C HETATM 10 C10 UNL 1 -7.669 8.156 -2.160 1.00 0.00 C HETATM 11 C11 UNL 1 -7.587 6.637 -2.106 1.00 0.00 C HETATM 12 C12 UNL 1 -8.369 6.122 -0.922 1.00 0.00 C HETATM 13 C13 UNL 1 -8.390 4.636 -0.780 1.00 0.00 C HETATM 14 C14 UNL 1 -9.259 4.260 0.433 1.00 0.00 C HETATM 15 C15 UNL 1 -9.361 2.793 0.638 1.00 0.00 C HETATM 16 C16 UNL 1 -8.071 2.079 0.922 1.00 0.00 C HETATM 17 C17 UNL 1 -7.409 2.598 2.174 1.00 0.00 C HETATM 18 C18 UNL 1 -6.112 1.869 2.486 1.00 0.00 C HETATM 19 C19 UNL 1 -6.305 0.405 2.723 1.00 0.00 C HETATM 20 C20 UNL 1 -5.043 -0.281 3.042 1.00 0.00 C HETATM 21 O1 UNL 1 -5.065 -1.419 3.623 1.00 0.00 O HETATM 22 O2 UNL 1 -3.771 0.236 2.748 1.00 0.00 O HETATM 23 C21 UNL 1 -2.611 -0.517 3.123 1.00 0.00 C HETATM 24 C22 UNL 1 -1.836 0.354 4.085 1.00 0.00 C HETATM 25 O3 UNL 1 -0.664 -0.242 4.571 1.00 0.00 O HETATM 26 C23 UNL 1 -0.603 -1.375 5.326 1.00 0.00 C HETATM 27 O4 UNL 1 -1.660 -1.970 5.634 1.00 0.00 O HETATM 28 C24 UNL 1 0.689 -1.901 5.783 1.00 0.00 C HETATM 29 C25 UNL 1 0.462 -3.067 6.781 1.00 0.00 C HETATM 30 C26 UNL 1 1.816 -3.505 7.195 1.00 0.00 C HETATM 31 C27 UNL 1 1.978 -4.567 8.189 1.00 0.00 C HETATM 32 C28 UNL 1 1.568 -5.959 7.958 1.00 0.00 C HETATM 33 C29 UNL 1 0.146 -6.156 7.626 1.00 0.00 C HETATM 34 C30 UNL 1 -0.207 -7.664 7.555 1.00 0.00 C HETATM 35 C31 UNL 1 -1.647 -7.814 7.192 1.00 0.00 C HETATM 36 C32 UNL 1 -2.182 -9.189 7.122 1.00 0.00 C HETATM 37 C33 UNL 1 -1.530 -10.136 6.183 1.00 0.00 C HETATM 38 C34 UNL 1 -1.539 -9.661 4.741 1.00 0.00 C HETATM 39 C35 UNL 1 -0.180 -10.624 6.554 1.00 0.00 C HETATM 40 C36 UNL 1 -1.804 -0.817 1.897 1.00 0.00 C HETATM 41 O5 UNL 1 -1.352 0.322 1.220 1.00 0.00 O HETATM 42 P1 UNL 1 -0.387 -0.231 -0.058 1.00 0.00 P HETATM 43 O6 UNL 1 0.225 -1.579 0.344 1.00 0.00 O HETATM 44 O7 UNL 1 -1.205 -0.445 -1.496 1.00 0.00 O HETATM 45 O8 UNL 1 0.904 0.851 -0.376 1.00 0.00 O HETATM 46 C37 UNL 1 2.069 0.150 -0.203 1.00 0.00 C HETATM 47 C38 UNL 1 3.316 0.971 -0.459 1.00 0.00 C HETATM 48 O9 UNL 1 3.387 1.456 -1.752 1.00 0.00 O HETATM 49 C39 UNL 1 4.486 0.074 -0.168 1.00 0.00 C HETATM 50 O10 UNL 1 5.735 0.634 -0.266 1.00 0.00 O HETATM 51 P2 UNL 1 6.872 -0.622 0.180 1.00 0.00 P HETATM 52 O11 UNL 1 8.086 0.014 0.820 1.00 0.00 O HETATM 53 O12 UNL 1 7.284 -1.511 -1.166 1.00 0.00 O HETATM 54 O13 UNL 1 6.043 -1.574 1.273 1.00 0.00 O HETATM 55 C40 UNL 1 6.492 -2.833 1.449 1.00 0.00 C HETATM 56 C41 UNL 1 5.530 -3.460 2.491 1.00 0.00 C HETATM 57 C42 UNL 1 5.538 -2.505 3.706 1.00 0.00 C HETATM 58 O14 UNL 1 5.353 -1.202 3.235 1.00 0.00 O HETATM 59 C43 UNL 1 5.256 -0.088 4.023 1.00 0.00 C HETATM 60 O15 UNL 1 5.299 -0.138 5.256 1.00 0.00 O HETATM 61 C44 UNL 1 5.098 1.265 3.378 1.00 0.00 C HETATM 62 C45 UNL 1 4.933 2.343 4.370 1.00 0.00 C HETATM 63 C46 UNL 1 3.705 2.297 5.217 1.00 0.00 C HETATM 64 C47 UNL 1 2.450 2.401 4.334 1.00 0.00 C HETATM 65 C48 UNL 1 1.261 2.347 5.237 1.00 0.00 C HETATM 66 C49 UNL 1 1.237 3.449 6.205 1.00 0.00 C HETATM 67 C50 UNL 1 0.946 4.829 5.932 1.00 0.00 C HETATM 68 C51 UNL 1 1.466 5.736 4.945 1.00 0.00 C HETATM 69 C52 UNL 1 1.093 5.671 3.510 1.00 0.00 C HETATM 70 C53 UNL 1 -0.406 5.809 3.336 1.00 0.00 C HETATM 71 C54 UNL 1 -0.746 5.923 1.867 1.00 0.00 C HETATM 72 C55 UNL 1 -2.275 6.034 1.782 1.00 0.00 C HETATM 73 C56 UNL 1 -2.990 4.791 2.152 1.00 0.00 C HETATM 74 C57 UNL 1 -2.814 3.667 1.098 1.00 0.00 C HETATM 75 C58 UNL 1 -3.472 4.112 -0.166 1.00 0.00 C HETATM 76 C59 UNL 1 -3.421 3.139 -1.284 1.00 0.00 C HETATM 77 C60 UNL 1 -4.047 1.799 -1.040 1.00 0.00 C HETATM 78 C61 UNL 1 -3.956 1.040 -2.355 1.00 0.00 C HETATM 79 C62 UNL 1 -4.463 -0.343 -2.255 1.00 0.00 C HETATM 80 C63 UNL 1 -5.863 -0.524 -1.821 1.00 0.00 C HETATM 81 C64 UNL 1 -6.920 0.108 -2.685 1.00 0.00 C HETATM 82 C65 UNL 1 -6.913 -0.411 -4.109 1.00 0.00 C HETATM 83 C66 UNL 1 -8.283 -0.338 -2.118 1.00 0.00 C HETATM 84 O16 UNL 1 4.233 -3.419 1.948 1.00 0.00 O HETATM 85 C67 UNL 1 3.484 -4.558 1.634 1.00 0.00 C HETATM 86 O17 UNL 1 4.076 -5.647 1.817 1.00 0.00 O HETATM 87 C68 UNL 1 2.116 -4.512 1.139 1.00 0.00 C HETATM 88 C69 UNL 1 1.532 -5.716 0.500 1.00 0.00 C HETATM 89 C70 UNL 1 1.659 -6.987 1.234 1.00 0.00 C HETATM 90 C71 UNL 1 0.842 -8.098 0.569 1.00 0.00 C HETATM 91 C72 UNL 1 1.219 -9.411 1.285 1.00 0.00 C HETATM 92 C73 UNL 1 2.632 -9.788 0.836 1.00 0.00 C HETATM 93 C74 UNL 1 2.616 -10.360 -0.545 1.00 0.00 C HETATM 94 C75 UNL 1 3.968 -10.513 -1.162 1.00 0.00 C HETATM 95 C76 UNL 1 4.529 -9.321 -1.830 1.00 0.00 C HETATM 96 C77 UNL 1 4.596 -8.054 -1.075 1.00 0.00 C HETATM 97 C78 UNL 1 5.169 -6.973 -2.037 1.00 0.00 C HETATM 98 C79 UNL 1 5.186 -5.668 -1.331 1.00 0.00 C HETATM 99 C80 UNL 1 5.644 -4.495 -2.167 1.00 0.00 C HETATM 100 C81 UNL 1 4.721 -4.290 -3.368 1.00 0.00 C HETATM 101 C82 UNL 1 5.181 -3.075 -4.121 1.00 0.00 C HETATM 102 C83 UNL 1 4.295 -2.795 -5.295 1.00 0.00 C HETATM 103 C84 UNL 1 4.718 -1.544 -6.042 1.00 0.00 C HETATM 104 C85 UNL 1 3.804 -1.273 -7.214 1.00 0.00 C HETATM 105 C86 UNL 1 4.179 -0.006 -7.953 1.00 0.00 C HETATM 106 C87 UNL 1 4.100 1.204 -7.035 1.00 0.00 C HETATM 107 C88 UNL 1 2.712 1.363 -6.459 1.00 0.00 C HETATM 108 C89 UNL 1 2.675 2.559 -5.533 1.00 0.00 C HETATM 109 C90 UNL 1 1.632 1.420 -7.500 1.00 0.00 C HETATM 110 C91 UNL 1 1.750 2.556 -8.458 1.00 0.00 C HETATM 111 H1 UNL 1 -1.257 6.324 -7.242 1.00 0.00 H HETATM 112 H2 UNL 1 -0.469 7.147 -5.897 1.00 0.00 H HETATM 113 H3 UNL 1 -2.211 7.501 -6.326 1.00 0.00 H HETATM 114 H4 UNL 1 -1.326 4.678 -5.474 1.00 0.00 H HETATM 115 H5 UNL 1 -2.956 5.502 -5.367 1.00 0.00 H HETATM 116 H6 UNL 1 -0.575 6.331 -3.711 1.00 0.00 H HETATM 117 H7 UNL 1 -1.968 5.290 -3.157 1.00 0.00 H HETATM 118 H8 UNL 1 -2.033 8.075 -4.404 1.00 0.00 H HETATM 119 H9 UNL 1 -3.484 7.042 -4.115 1.00 0.00 H HETATM 120 H10 UNL 1 -2.696 7.151 -1.548 1.00 0.00 H HETATM 121 H11 UNL 1 -1.390 8.167 -2.138 1.00 0.00 H HETATM 122 H12 UNL 1 -2.963 9.598 -1.186 1.00 0.00 H HETATM 123 H13 UNL 1 -2.996 9.904 -2.919 1.00 0.00 H HETATM 124 H14 UNL 1 -5.156 10.153 -2.043 1.00 0.00 H HETATM 125 H15 UNL 1 -5.158 8.568 -1.228 1.00 0.00 H HETATM 126 H16 UNL 1 -5.385 7.402 -3.350 1.00 0.00 H HETATM 127 H17 UNL 1 -5.114 8.946 -4.293 1.00 0.00 H HETATM 128 H18 UNL 1 -7.118 9.903 -3.197 1.00 0.00 H HETATM 129 H19 UNL 1 -7.477 8.528 -4.293 1.00 0.00 H HETATM 130 H20 UNL 1 -7.193 8.557 -1.214 1.00 0.00 H HETATM 131 H21 UNL 1 -8.755 8.393 -2.063 1.00 0.00 H HETATM 132 H22 UNL 1 -6.524 6.344 -1.947 1.00 0.00 H HETATM 133 H23 UNL 1 -7.921 6.166 -3.035 1.00 0.00 H HETATM 134 H24 UNL 1 -9.408 6.465 -1.068 1.00 0.00 H HETATM 135 H25 UNL 1 -7.987 6.594 0.012 1.00 0.00 H HETATM 136 H26 UNL 1 -8.830 4.105 -1.645 1.00 0.00 H HETATM 137 H27 UNL 1 -7.383 4.226 -0.566 1.00 0.00 H HETATM 138 H28 UNL 1 -10.264 4.691 0.360 1.00 0.00 H HETATM 139 H29 UNL 1 -8.787 4.689 1.346 1.00 0.00 H HETATM 140 H30 UNL 1 -10.001 2.617 1.550 1.00 0.00 H HETATM 141 H31 UNL 1 -9.911 2.267 -0.182 1.00 0.00 H HETATM 142 H32 UNL 1 -7.390 2.098 0.078 1.00 0.00 H HETATM 143 H33 UNL 1 -8.324 1.007 1.133 1.00 0.00 H HETATM 144 H34 UNL 1 -8.065 2.416 3.072 1.00 0.00 H HETATM 145 H35 UNL 1 -7.213 3.682 2.149 1.00 0.00 H HETATM 146 H36 UNL 1 -5.484 1.972 1.580 1.00 0.00 H HETATM 147 H37 UNL 1 -5.615 2.302 3.381 1.00 0.00 H HETATM 148 H38 UNL 1 -7.071 0.205 3.526 1.00 0.00 H HETATM 149 H39 UNL 1 -6.769 -0.059 1.806 1.00 0.00 H HETATM 150 H40 UNL 1 -2.895 -1.440 3.644 1.00 0.00 H HETATM 151 H41 UNL 1 -1.509 1.239 3.480 1.00 0.00 H HETATM 152 H42 UNL 1 -2.484 0.636 4.914 1.00 0.00 H HETATM 153 H43 UNL 1 1.254 -2.302 4.910 1.00 0.00 H HETATM 154 H44 UNL 1 1.339 -1.197 6.295 1.00 0.00 H HETATM 155 H45 UNL 1 -0.046 -2.588 7.678 1.00 0.00 H HETATM 156 H46 UNL 1 -0.248 -3.763 6.387 1.00 0.00 H HETATM 157 H47 UNL 1 2.352 -2.550 7.532 1.00 0.00 H HETATM 158 H48 UNL 1 2.392 -3.741 6.247 1.00 0.00 H HETATM 159 H49 UNL 1 1.579 -4.194 9.207 1.00 0.00 H HETATM 160 H50 UNL 1 3.109 -4.605 8.435 1.00 0.00 H HETATM 161 H51 UNL 1 2.246 -6.362 7.140 1.00 0.00 H HETATM 162 H52 UNL 1 1.871 -6.556 8.879 1.00 0.00 H HETATM 163 H53 UNL 1 -0.525 -5.669 8.311 1.00 0.00 H HETATM 164 H54 UNL 1 0.025 -5.859 6.541 1.00 0.00 H HETATM 165 H55 UNL 1 0.475 -8.111 6.802 1.00 0.00 H HETATM 166 H56 UNL 1 0.012 -8.116 8.532 1.00 0.00 H HETATM 167 H57 UNL 1 -2.279 -7.256 7.945 1.00 0.00 H HETATM 168 H58 UNL 1 -1.807 -7.227 6.248 1.00 0.00 H HETATM 169 H59 UNL 1 -3.311 -9.191 7.016 1.00 0.00 H HETATM 170 H60 UNL 1 -2.048 -9.634 8.159 1.00 0.00 H HETATM 171 H61 UNL 1 -2.205 -11.062 6.173 1.00 0.00 H HETATM 172 H62 UNL 1 -0.850 -10.364 4.183 1.00 0.00 H HETATM 173 H63 UNL 1 -2.521 -9.707 4.267 1.00 0.00 H HETATM 174 H64 UNL 1 -1.039 -8.656 4.672 1.00 0.00 H HETATM 175 H65 UNL 1 0.579 -10.277 5.805 1.00 0.00 H HETATM 176 H66 UNL 1 0.114 -10.277 7.556 1.00 0.00 H HETATM 177 H67 UNL 1 -0.192 -11.757 6.560 1.00 0.00 H HETATM 178 H68 UNL 1 -2.386 -1.414 1.162 1.00 0.00 H HETATM 179 H69 UNL 1 -0.929 -1.467 2.177 1.00 0.00 H HETATM 180 H70 UNL 1 -0.808 0.106 -2.245 1.00 0.00 H HETATM 181 H71 UNL 1 2.075 -0.267 0.827 1.00 0.00 H HETATM 182 H72 UNL 1 2.069 -0.708 -0.917 1.00 0.00 H HETATM 183 H73 UNL 1 3.342 1.828 0.264 1.00 0.00 H HETATM 184 H74 UNL 1 4.240 1.934 -1.865 1.00 0.00 H HETATM 185 H75 UNL 1 4.333 -0.330 0.858 1.00 0.00 H HETATM 186 H76 UNL 1 4.471 -0.795 -0.886 1.00 0.00 H HETATM 187 H77 UNL 1 7.704 -0.920 -1.873 1.00 0.00 H HETATM 188 H78 UNL 1 6.543 -3.457 0.554 1.00 0.00 H HETATM 189 H79 UNL 1 7.490 -2.879 1.944 1.00 0.00 H HETATM 190 H80 UNL 1 5.884 -4.420 2.722 1.00 0.00 H HETATM 191 H81 UNL 1 6.496 -2.641 4.235 1.00 0.00 H HETATM 192 H82 UNL 1 4.731 -2.864 4.375 1.00 0.00 H HETATM 193 H83 UNL 1 4.225 1.269 2.697 1.00 0.00 H HETATM 194 H84 UNL 1 6.051 1.435 2.835 1.00 0.00 H HETATM 195 H85 UNL 1 4.898 3.328 3.818 1.00 0.00 H HETATM 196 H86 UNL 1 5.820 2.406 5.049 1.00 0.00 H HETATM 197 H87 UNL 1 3.702 3.222 5.839 1.00 0.00 H HETATM 198 H88 UNL 1 3.593 1.452 5.881 1.00 0.00 H HETATM 199 H89 UNL 1 2.438 1.559 3.600 1.00 0.00 H HETATM 200 H90 UNL 1 2.586 3.310 3.772 1.00 0.00 H HETATM 201 H91 UNL 1 1.271 1.324 5.733 1.00 0.00 H HETATM 202 H92 UNL 1 0.298 2.299 4.638 1.00 0.00 H HETATM 203 H93 UNL 1 2.117 3.352 6.952 1.00 0.00 H HETATM 204 H94 UNL 1 0.395 3.109 6.971 1.00 0.00 H HETATM 205 H95 UNL 1 -0.229 4.948 5.992 1.00 0.00 H HETATM 206 H96 UNL 1 1.153 5.373 6.962 1.00 0.00 H HETATM 207 H97 UNL 1 1.377 6.823 5.256 1.00 0.00 H HETATM 208 H98 UNL 1 2.611 5.612 4.945 1.00 0.00 H HETATM 209 H99 UNL 1 1.422 4.886 2.878 1.00 0.00 H HETATM 210 HA0 UNL 1 1.510 6.627 3.043 1.00 0.00 H HETATM 211 HA1 UNL 1 -0.730 6.766 3.799 1.00 0.00 H HETATM 212 HA2 UNL 1 -0.958 4.973 3.753 1.00 0.00 H HETATM 213 HA3 UNL 1 -0.289 6.785 1.377 1.00 0.00 H HETATM 214 HA4 UNL 1 -0.444 5.022 1.306 1.00 0.00 H HETATM 215 HA5 UNL 1 -2.575 6.813 2.540 1.00 0.00 H HETATM 216 HA6 UNL 1 -2.583 6.409 0.817 1.00 0.00 H HETATM 217 HA7 UNL 1 -2.773 4.430 3.150 1.00 0.00 H HETATM 218 HA8 UNL 1 -4.087 5.023 2.105 1.00 0.00 H HETATM 219 HA9 UNL 1 -1.746 3.532 0.915 1.00 0.00 H HETATM 220 HB0 UNL 1 -3.290 2.761 1.489 1.00 0.00 H HETATM 221 HB1 UNL 1 -3.009 5.088 -0.520 1.00 0.00 H HETATM 222 HB2 UNL 1 -4.546 4.397 0.066 1.00 0.00 H HETATM 223 HB3 UNL 1 -3.859 3.610 -2.208 1.00 0.00 H HETATM 224 HB4 UNL 1 -2.347 2.922 -1.596 1.00 0.00 H HETATM 225 HB5 UNL 1 -3.574 1.210 -0.252 1.00 0.00 H HETATM 226 HB6 UNL 1 -5.108 1.977 -0.759 1.00 0.00 H HETATM 227 HB7 UNL 1 -2.950 1.073 -2.807 1.00 0.00 H HETATM 228 HB8 UNL 1 -4.656 1.617 -3.037 1.00 0.00 H HETATM 229 HB9 UNL 1 -4.347 -0.870 -3.251 1.00 0.00 H HETATM 230 HC0 UNL 1 -3.832 -0.968 -1.559 1.00 0.00 H HETATM 231 HC1 UNL 1 -6.083 -1.623 -1.768 1.00 0.00 H HETATM 232 HC2 UNL 1 -5.964 -0.067 -0.792 1.00 0.00 H HETATM 233 HC3 UNL 1 -6.875 1.200 -2.641 1.00 0.00 H HETATM 234 HC4 UNL 1 -6.270 0.166 -4.783 1.00 0.00 H HETATM 235 HC5 UNL 1 -7.963 -0.329 -4.491 1.00 0.00 H HETATM 236 HC6 UNL 1 -6.687 -1.500 -4.071 1.00 0.00 H HETATM 237 HC7 UNL 1 -8.257 -1.440 -1.955 1.00 0.00 H HETATM 238 HC8 UNL 1 -9.069 -0.132 -2.845 1.00 0.00 H HETATM 239 HC9 UNL 1 -8.516 0.145 -1.164 1.00 0.00 H HETATM 240 HD0 UNL 1 1.439 -4.249 2.015 1.00 0.00 H HETATM 241 HD1 UNL 1 1.994 -3.630 0.448 1.00 0.00 H HETATM 242 HD2 UNL 1 1.860 -5.850 -0.553 1.00 0.00 H HETATM 243 HD3 UNL 1 0.422 -5.499 0.389 1.00 0.00 H HETATM 244 HD4 UNL 1 1.239 -6.916 2.289 1.00 0.00 H HETATM 245 HD5 UNL 1 2.698 -7.324 1.401 1.00 0.00 H HETATM 246 HD6 UNL 1 1.088 -8.217 -0.483 1.00 0.00 H HETATM 247 HD7 UNL 1 -0.220 -7.928 0.732 1.00 0.00 H HETATM 248 HD8 UNL 1 0.537 -10.178 0.914 1.00 0.00 H HETATM 249 HD9 UNL 1 1.109 -9.282 2.352 1.00 0.00 H HETATM 250 HE0 UNL 1 3.395 -9.064 1.023 1.00 0.00 H HETATM 251 HE1 UNL 1 2.882 -10.673 1.532 1.00 0.00 H HETATM 252 HE2 UNL 1 2.149 -11.401 -0.498 1.00 0.00 H HETATM 253 HE3 UNL 1 1.914 -9.813 -1.227 1.00 0.00 H HETATM 254 HE4 UNL 1 3.972 -11.405 -1.872 1.00 0.00 H HETATM 255 HE5 UNL 1 4.662 -10.860 -0.329 1.00 0.00 H HETATM 256 HE6 UNL 1 3.971 -9.105 -2.803 1.00 0.00 H HETATM 257 HE7 UNL 1 5.592 -9.538 -2.179 1.00 0.00 H HETATM 258 HE8 UNL 1 5.210 -8.059 -0.174 1.00 0.00 H HETATM 259 HE9 UNL 1 3.562 -7.744 -0.802 1.00 0.00 H HETATM 260 HF0 UNL 1 6.201 -7.317 -2.246 1.00 0.00 H HETATM 261 HF1 UNL 1 4.601 -7.000 -2.967 1.00 0.00 H HETATM 262 HF2 UNL 1 5.843 -5.722 -0.452 1.00 0.00 H HETATM 263 HF3 UNL 1 4.149 -5.424 -0.934 1.00 0.00 H HETATM 264 HF4 UNL 1 5.555 -3.582 -1.556 1.00 0.00 H HETATM 265 HF5 UNL 1 6.669 -4.609 -2.521 1.00 0.00 H HETATM 266 HF6 UNL 1 4.772 -5.171 -4.037 1.00 0.00 H HETATM 267 HF7 UNL 1 3.676 -4.115 -3.033 1.00 0.00 H HETATM 268 HF8 UNL 1 6.217 -3.197 -4.494 1.00 0.00 H HETATM 269 HF9 UNL 1 5.182 -2.203 -3.403 1.00 0.00 H HETATM 270 HG0 UNL 1 3.243 -2.651 -4.938 1.00 0.00 H HETATM 271 HG1 UNL 1 4.280 -3.631 -6.011 1.00 0.00 H HETATM 272 HG2 UNL 1 5.758 -1.685 -6.436 1.00 0.00 H HETATM 273 HG3 UNL 1 4.757 -0.706 -5.328 1.00 0.00 H HETATM 274 HG4 UNL 1 3.913 -2.157 -7.913 1.00 0.00 H HETATM 275 HG5 UNL 1 2.768 -1.246 -6.842 1.00 0.00 H HETATM 276 HG6 UNL 1 5.258 -0.098 -8.228 1.00 0.00 H HETATM 277 HG7 UNL 1 3.575 0.165 -8.836 1.00 0.00 H HETATM 278 HG8 UNL 1 4.336 2.105 -7.661 1.00 0.00 H HETATM 279 HG9 UNL 1 4.850 1.088 -6.245 1.00 0.00 H HETATM 280 HH0 UNL 1 2.523 0.474 -5.832 1.00 0.00 H HETATM 281 HH1 UNL 1 1.934 3.308 -5.805 1.00 0.00 H HETATM 282 HH2 UNL 1 3.685 3.028 -5.489 1.00 0.00 H HETATM 283 HH3 UNL 1 2.447 2.259 -4.468 1.00 0.00 H HETATM 284 HH4 UNL 1 0.619 1.417 -7.076 1.00 0.00 H HETATM 285 HH5 UNL 1 1.721 0.476 -8.114 1.00 0.00 H HETATM 286 HH6 UNL 1 2.522 2.315 -9.214 1.00 0.00 H HETATM 287 HH7 UNL 1 2.040 3.517 -7.985 1.00 0.00 H HETATM 288 HH8 UNL 1 0.805 2.689 -9.068 1.00 0.00 H CONECT 1 2 111 112 113 CONECT 2 3 114 115 CONECT 3 4 116 117 CONECT 4 5 118 119 CONECT 5 6 120 121 CONECT 6 7 122 123 CONECT 7 8 124 125 CONECT 8 9 126 127 CONECT 9 10 128 129 CONECT 10 11 130 131 CONECT 11 12 132 133 CONECT 12 13 134 135 CONECT 13 14 136 137 CONECT 14 15 138 139 CONECT 15 16 140 141 CONECT 16 17 142 143 CONECT 17 18 144 145 CONECT 18 19 146 147 CONECT 19 20 148 149 CONECT 20 21 21 22 CONECT 22 23 CONECT 23 24 40 150 CONECT 24 25 151 152 CONECT 25 26 CONECT 26 27 27 28 CONECT 28 29 153 154 CONECT 29 30 155 156 CONECT 30 31 157 158 CONECT 31 32 159 160 CONECT 32 33 161 162 CONECT 33 34 163 164 CONECT 34 35 165 166 CONECT 35 36 167 168 CONECT 36 37 169 170 CONECT 37 38 39 171 CONECT 38 172 173 174 CONECT 39 175 176 177 CONECT 40 41 178 179 CONECT 41 42 CONECT 42 43 43 44 45 CONECT 44 180 CONECT 45 46 CONECT 46 47 181 182 CONECT 47 48 49 183 CONECT 48 184 CONECT 49 50 185 186 CONECT 50 51 CONECT 51 52 52 53 54 CONECT 53 187 CONECT 54 55 CONECT 55 56 188 189 CONECT 56 57 84 190 CONECT 57 58 191 192 CONECT 58 59 CONECT 59 60 60 61 CONECT 61 62 193 194 CONECT 62 63 195 196 CONECT 63 64 197 198 CONECT 64 65 199 200 CONECT 65 66 201 202 CONECT 66 67 203 204 CONECT 67 68 205 206 CONECT 68 69 207 208 CONECT 69 70 209 210 CONECT 70 71 211 212 CONECT 71 72 213 214 CONECT 72 73 215 216 CONECT 73 74 217 218 CONECT 74 75 219 220 CONECT 75 76 221 222 CONECT 76 77 223 224 CONECT 77 78 225 226 CONECT 78 79 227 228 CONECT 79 80 229 230 CONECT 80 81 231 232 CONECT 81 82 83 233 CONECT 82 234 235 236 CONECT 83 237 238 239 CONECT 84 85 CONECT 85 86 86 87 CONECT 87 88 240 241 CONECT 88 89 242 243 CONECT 89 90 244 245 CONECT 90 91 246 247 CONECT 91 92 248 249 CONECT 92 93 250 251 CONECT 93 94 252 253 CONECT 94 95 254 255 CONECT 95 96 256 257 CONECT 96 97 258 259 CONECT 97 98 260 261 CONECT 98 99 262 263 CONECT 99 100 264 265 CONECT 100 101 266 267 CONECT 101 102 268 269 CONECT 102 103 270 271 CONECT 103 104 272 273 CONECT 104 105 274 275 CONECT 105 106 276 277 CONECT 106 107 278 279 CONECT 107 108 109 280 CONECT 108 281 282 283 CONECT 109 110 284 285 CONECT 110 286 287 288 END SMILES for HMDB0222966 (CL(i-13:0/20:0/i-24:0/a-25:0))[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC INCHI for HMDB0222966 (CL(i-13:0/20:0/i-24:0/a-25:0))InChI=1S/C91H178O17P2/c1-8-10-11-12-13-14-15-16-17-22-30-35-40-45-52-60-67-75-91(96)108-87(79-102-89(94)73-66-59-54-47-49-56-63-70-83(5)6)81-106-110(99,100)104-77-85(92)76-103-109(97,98)105-80-86(78-101-88(93)72-65-58-51-44-39-34-29-25-20-18-23-27-32-37-42-48-55-62-69-82(3)4)107-90(95)74-68-61-53-46-41-36-31-26-21-19-24-28-33-38-43-50-57-64-71-84(7)9-2/h82-87,92H,8-81H2,1-7H3,(H,97,98)(H,99,100)/t84?,85-,86-,87-/m1/s1 3D Structure for HMDB0222966 (CL(i-13:0/20:0/i-24:0/a-25:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C91H178O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1606.356 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1605.253928268 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2-hydroxy-3-({hydroxy[(2R)-2-[(22-methyltetracosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy]phosphoryl}oxy)propoxy][(2R)-2-(icosanoyloxy)-3-[(11-methyldodecanoyl)oxy]propoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-hydroxy-3-{[hydroxy((2R)-2-[(22-methyltetracosanoyl)oxy]-3-[(22-methyltricosanoyl)oxy]propoxy)phosphoryl]oxy}propoxy((2R)-2-(icosanoyloxy)-3-[(11-methyldodecanoyl)oxy]propoxy)phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C91H178O17P2/c1-8-10-11-12-13-14-15-16-17-22-30-35-40-45-52-60-67-75-91(96)108-87(79-102-89(94)73-66-59-54-47-49-56-63-70-83(5)6)81-106-110(99,100)104-77-85(92)76-103-109(97,98)105-80-86(78-101-88(93)72-65-58-51-44-39-34-29-25-20-18-23-27-32-37-42-48-55-62-69-82(3)4)107-90(95)74-68-61-53-46-41-36-31-26-21-19-24-28-33-38-43-50-57-64-71-84(7)9-2/h82-87,92H,8-81H2,1-7H3,(H,97,98)(H,99,100)/t84?,85-,86-,87-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PUTLDKLVCZMTQU-GQLKZBEASA-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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