Showing metabocard for CL(i-13:0/21:0/i-24:0/25:0) (HMDB0223065)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2017-10-15 12:37:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 19:46:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0223065 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | CL(i-13:0/21:0/i-24:0/25:0) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CL(i-13:0/21:0/i-24:0/25:0) 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-13:0/21:0/i-24:0/25:0) contains one chain of 11-methyldodecanoic acid at the C1 position, one chain of heneicosanoic acid at the C2 position, one chain of 22-methyltricosanoic acid at the C3 position, one chain of pentacosanoic 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 HMDB0223065 (CL(i-13:0/21:0/i-24:0/25:0))
1'-[1-11-methyldodecanoyl,2-heneicosanoyl-sn-glycero-3-phospho],3'-[1-22-methyltricosanoyl,2-pentacosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-13:0/21:0/i-24:0/25:0)
Mrv1652310151714372D
114113 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
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M END
3D MOL for HMDB0223065 (CL(i-13:0/21:0/i-24:0/25:0))HMDB0223065
RDKit 3D
CL(i-13:0/21:0/i-24:0/25:0)
291290 0 0 0 0 0 0 0 0999 V2000
0.1984 3.4163 -2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5165 1.6959 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 2.1999 1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.6103 -0.1590 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4633 2.5298 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1161 2.9716 4.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1329 4.1263 6.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5835 4.2786 7.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3895 1.8055 6.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5620 -1.5641 9.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3827 -1.1863 6.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.4440 -2.9362 5.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8747 -4.3534 3.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3846 -5.4829 5.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9760 -4.8262 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.1089 -1.9780 3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5938 -2.5039 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8519 -3.5734 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3524 -3.0212 2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5207 -1.2216 0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1768 -1.4376 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1521 0.6819 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8319 -0.2093 2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4652 -1.4644 4.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8193 -0.6462 3.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5899 0.8903 5.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9247 0.2405 5.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0809 1.4685 4.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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3 4 1 0
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31 33 1 0
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2115 1 0
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3117 1 0
3118 1 0
4119 1 0
4120 1 0
5121 1 0
5122 1 0
6123 1 0
6124 1 0
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8128 1 0
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9130 1 0
10131 1 0
10132 1 0
11133 1 0
11134 1 0
12135 1 0
12136 1 0
13137 1 0
13138 1 0
14139 1 0
14140 1 0
15141 1 0
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19150 1 0
20151 1 0
20152 1 0
21153 1 0
21154 1 0
22155 1 0
22156 1 0
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24159 1 0
24160 1 0
28161 1 6
29162 1 0
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33164 1 0
33165 1 0
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34167 1 0
35168 1 0
35169 1 0
36170 1 0
36171 1 0
37172 1 0
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38174 1 0
38175 1 0
39176 1 0
39177 1 0
40178 1 0
40179 1 0
41180 1 0
41181 1 0
42182 1 0
42183 1 0
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44186 1 0
44187 1 0
45188 1 0
45189 1 0
46190 1 0
46191 1 0
47192 1 0
47193 1 0
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50198 1 0
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51200 1 0
51201 1 0
52202 1 0
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62214 1 0
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63216 1 1
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65218 1 0
65219 1 0
69220 1 0
71221 1 0
71222 1 0
72223 1 1
73224 1 0
73225 1 0
77226 1 0
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78228 1 0
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80233 1 0
81234 1 0
81235 1 0
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83238 1 0
83239 1 0
84240 1 0
84241 1 0
85242 1 0
85243 1 0
86244 1 0
87245 1 0
87246 1 0
87247 1 0
88248 1 0
88249 1 0
88250 1 0
92251 1 0
92252 1 0
93253 1 0
93254 1 0
94255 1 0
94256 1 0
95257 1 0
95258 1 0
96259 1 0
96260 1 0
97261 1 0
97262 1 0
98263 1 0
98264 1 0
99265 1 0
99266 1 0
100267 1 0
100268 1 0
101269 1 0
101270 1 0
102271 1 0
102272 1 0
103273 1 0
103274 1 0
104275 1 0
104276 1 0
105277 1 0
105278 1 0
106279 1 0
106280 1 0
107281 1 0
107282 1 0
108283 1 0
108284 1 0
109285 1 0
109286 1 0
110287 1 0
110288 1 0
111289 1 0
111290 1 0
111291 1 0
M END
3D SDF for HMDB0223065 (CL(i-13:0/21:0/i-24:0/25:0))
1'-[1-11-methyldodecanoyl,2-heneicosanoyl-sn-glycero-3-phospho],3'-[1-22-methyltricosanoyl,2-pentacosanoyl-sn-glycero-3-phospho]-sn-glycerol CL(i-13:0/21:0/i-24:0/25:0)
Mrv1652310151714372D
114113 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
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
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
6.0068 -10.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2927 -11.0829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 3 1 0 0 0 0
9 8 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 1 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 10 1 0 0 0 0
12 28 1 0 0 0 0
13 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
19 23 1 0 0 0 0
19 24 1 1 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
22 64 1 0 0 0 0
23 89 1 0 0 0 0
25 4 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 21 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
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39 41 1 0 0 0 0
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48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
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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
106107 1 0 0 0 0
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108109 1 0 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
111112 1 0 0 0 0
112113 1 0 0 0 0
113114 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0223065
> <DATABASE_NAME>
hmdb
> <SMILES>
[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C92H180O17P2/c1-7-9-11-13-15-17-19-21-23-25-27-28-29-30-36-40-44-48-52-58-65-70-76-91(96)108-87(80-102-89(94)74-68-62-56-50-46-42-38-35-32-31-33-37-41-45-49-54-60-66-72-84(3)4)82-106-110(98,99)104-78-86(93)79-105-111(100,101)107-83-88(81-103-90(95)75-69-63-59-53-55-61-67-73-85(5)6)109-92(97)77-71-64-57-51-47-43-39-34-26-24-22-20-18-16-14-12-10-8-2/h84-88,93H,7-83H2,1-6H3,(H,98,99)(H,100,101)/t86-,87-,88-/m1/s1
> <INCHI_KEY>
PSAXNPVTKFFQAG-LSRPIMMOSA-N
> <FORMULA>
C92H180O17P2
> <MOLECULAR_WEIGHT>
1620.383
> <EXACT_MASS>
1619.269578332
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
291
> <JCHEM_AVERAGE_POLARIZABILITY>
204.01993000614814
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R)-2-(henicosanoyloxy)-3-[(11-methyldodecanoyl)oxy]propoxy][(2R)-2-hydroxy-3-({hydroxy[(2R)-3-[(22-methyltricosanoyl)oxy]-2-(pentacosanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.87
> <JCHEM_LOGP>
31.844822558999997
> <ALOGPS_LOGS>
-7.33
> <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>
457.41589999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
95
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.57e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(henicosanoyloxy)-3-[(11-methyldodecanoyl)oxy]propoxy((2R)-2-hydroxy-3-{[hydroxy((2R)-3-[(22-methyltricosanoyl)oxy]-2-(pentacosanoyloxy)propoxy)phosphoryl]oxy}propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0223065 (CL(i-13:0/21:0/i-24:0/25:0))HMDB0223065
RDKit 3D
CL(i-13:0/21:0/i-24:0/25:0)
291290 0 0 0 0 0 0 0 0999 V2000
0.1984 3.4163 -2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2281 4.3411 -1.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2555 3.6571 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6653 2.4413 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5165 1.6959 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 2.1999 1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 3.4174 2.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 3.5889 3.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9690 2.4778 4.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2687 2.3207 3.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0928 1.2395 4.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4085 1.0092 3.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0621 0.4745 1.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2428 0.2933 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6724 -0.2699 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1577 -1.6621 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4320 -2.0537 -1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1889 -1.2615 -1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4093 -1.5082 -2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1342 -0.7278 -2.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1914 -0.6098 -3.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6015 -1.7635 -4.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9368 -2.7712 -3.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0945 -2.3985 -2.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 -1.6308 -3.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 -1.1906 -4.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 -1.3745 -2.5411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4694 -0.6938 -2.6888 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7672 -1.3800 -2.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1633 -2.2048 -3.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4653 -1.6334 -4.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 -0.3487 -4.8537 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9769 -2.2779 -5.9988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5474 -1.5029 -7.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0666 -1.7073 -7.5627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9132 -3.1291 -8.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5903 -3.4782 -8.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4451 -3.6342 -7.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2071 -3.9172 -8.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0401 -4.3005 -7.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 -5.6553 -6.9029 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3445 -6.0494 -6.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4185 -7.4042 -5.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7856 -7.7579 -4.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4659 -7.0526 -3.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0273 -7.4771 -2.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6514 -7.2122 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4635 -7.9395 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5222 -7.5723 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 -6.1269 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3494 -5.7065 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3133 -4.3376 2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3759 -3.1676 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 -3.0516 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8159 -2.9781 0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4494 0.5283 -1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 0.0861 -0.4613 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3026 1.0187 0.8629 P 0 0 0 0 0 5 0 0 0 0 0 0
4.2715 0.4361 1.9658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7531 0.8192 1.6028 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6731 2.6070 0.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5016 3.0281 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6913 4.5640 -0.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5443 5.1160 -0.9500 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3027 5.1604 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3807 6.5206 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 7.3055 -0.2255 P 0 0 0 0 0 5 0 0 0 0 0 0
2.1554 8.7806 0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2379 7.2114 -1.7352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 6.6884 1.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4150 7.1763 2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7549 6.8424 3.4608 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3619 7.7081 3.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 7.5600 3.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 8.5384 3.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9557 9.3699 4.5070 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9217 8.8504 3.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9246 8.1980 2.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 8.0273 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0106 7.5958 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8866 7.3742 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0807 6.1687 -1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7788 4.9049 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0951 3.6539 -1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9568 3.3970 -2.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1662 3.1541 -3.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7685 2.8744 -4.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2006 4.2207 -3.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6905 5.4641 3.7698 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4135 4.9388 4.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1158 5.7590 5.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 3.5237 5.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1558 3.5419 6.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 2.3291 7.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4597 1.2910 7.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 0.2292 8.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 -0.8973 8.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8639 -1.8069 7.6506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1584 -2.3623 7.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9586 -3.3406 6.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3915 -3.7680 5.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3830 -4.7962 4.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8098 -5.1595 4.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4487 -3.9159 3.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8879 -4.1070 3.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2894 -2.7249 2.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7237 -2.7600 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0996 -1.4279 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9100 -0.3128 2.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7679 -0.5444 3.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5791 0.6048 4.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6367 4.0384 -3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6435 2.8036 -3.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9997 2.7781 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6408 5.2893 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 4.5882 -1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0321 3.2544 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6966 4.4120 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4511 1.7411 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3778 2.6301 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3924 1.2902 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0223065 (CL(i-13:0/21:0/i-24:0/25:0))HEADER PROTEIN 15-OCT-17 NONE TITLE NULL COMPND MOLECULE: 1'-[1-11-methyldodecanoyl,2-heneicosanoyl-sn-glyce 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 18.472 -12.139 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 39.840 -17.572 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 39.840 -16.132 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 38.507 -18.343 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 37.174 -17.572 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 35.841 -18.343 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 34.508 -17.572 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 33.175 -18.343 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 31.842 -17.572 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 30.509 -18.343 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 29.176 -17.572 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 27.843 -18.343 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 26.510 -17.572 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 25.177 -18.343 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 23.844 -17.572 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 22.511 -18.343 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 21.178 -17.572 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 19.845 -18.343 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 18.512 -17.572 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 17.179 -18.343 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 15.846 -17.572 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 14.513 -18.343 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 13.180 -17.572 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 11.847 -18.343 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 10.514 -17.572 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 10.514 -19.112 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 41.872 -20.688 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 41.872 -22.128 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 40.539 -19.917 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 39.206 -20.688 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 37.873 -19.917 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 36.540 -20.688 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 35.207 -19.917 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 33.874 -20.688 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 32.541 -19.917 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 31.208 -20.688 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 29.875 -19.917 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 28.542 -20.688 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 27.209 -19.917 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 25.876 -20.688 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 24.543 -19.917 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 23.210 -20.688 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 21.877 -19.917 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 20.544 -20.688 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 19.211 -19.917 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 17.878 -20.688 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 16.545 -19.917 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 15.212 -20.688 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 13.879 -19.917 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 12.546 -20.688 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 11.213 -19.917 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 9.880 -20.688 0.000 0.00 0.00 C+0 CONECT 1 2 4 CONECT 2 1 6 7 3 CONECT 3 2 5 CONECT 4 1 25 CONECT 5 3 15 CONECT 6 2 CONECT 7 2 CONECT 8 9 11 CONECT 9 8 13 14 10 CONECT 10 9 12 CONECT 11 8 15 CONECT 12 10 28 CONECT 13 9 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 64 CONECT 23 19 89 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 63 CONECT 63 62 CONECT 64 22 65 66 CONECT 65 64 CONECT 66 64 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 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 CONECT 89 23 90 91 CONECT 90 89 CONECT 91 89 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 CONECT 111 110 112 CONECT 112 111 113 CONECT 113 112 114 CONECT 114 113 MASTER 0 0 0 0 0 0 0 0 114 0 226 0 END 3D PDB for HMDB0223065 (CL(i-13:0/21:0/i-24:0/25:0))COMPND HMDB0223065 HETATM 1 C1 UNL 1 0.198 3.416 -2.906 1.00 0.00 C HETATM 2 C2 UNL 1 -0.228 4.341 -1.790 1.00 0.00 C HETATM 3 C3 UNL 1 -1.255 3.657 -0.869 1.00 0.00 C HETATM 4 C4 UNL 1 -0.665 2.441 -0.248 1.00 0.00 C HETATM 5 C5 UNL 1 -1.516 1.696 0.675 1.00 0.00 C HETATM 6 C6 UNL 1 -1.980 2.200 1.958 1.00 0.00 C HETATM 7 C7 UNL 1 -2.770 3.417 2.118 1.00 0.00 C HETATM 8 C8 UNL 1 -3.134 3.589 3.606 1.00 0.00 C HETATM 9 C9 UNL 1 -3.969 2.478 4.151 1.00 0.00 C HETATM 10 C10 UNL 1 -5.269 2.321 3.380 1.00 0.00 C HETATM 11 C11 UNL 1 -6.093 1.239 4.026 1.00 0.00 C HETATM 12 C12 UNL 1 -7.408 1.009 3.251 1.00 0.00 C HETATM 13 C13 UNL 1 -7.062 0.474 1.900 1.00 0.00 C HETATM 14 C14 UNL 1 -8.243 0.293 0.959 1.00 0.00 C HETATM 15 C15 UNL 1 -7.672 -0.270 -0.344 1.00 0.00 C HETATM 16 C16 UNL 1 -7.158 -1.662 -0.219 1.00 0.00 C HETATM 17 C17 UNL 1 -6.432 -2.054 -1.532 1.00 0.00 C HETATM 18 C18 UNL 1 -5.189 -1.262 -1.646 1.00 0.00 C HETATM 19 C19 UNL 1 -4.409 -1.508 -2.952 1.00 0.00 C HETATM 20 C20 UNL 1 -3.134 -0.728 -2.813 1.00 0.00 C HETATM 21 C21 UNL 1 -2.191 -0.610 -3.899 1.00 0.00 C HETATM 22 C22 UNL 1 -1.602 -1.764 -4.594 1.00 0.00 C HETATM 23 C23 UNL 1 -0.937 -2.771 -3.760 1.00 0.00 C HETATM 24 C24 UNL 1 0.094 -2.399 -2.787 1.00 0.00 C HETATM 25 C25 UNL 1 1.249 -1.631 -3.321 1.00 0.00 C HETATM 26 O1 UNL 1 1.265 -1.191 -4.501 1.00 0.00 O HETATM 27 O2 UNL 1 2.318 -1.375 -2.541 1.00 0.00 O HETATM 28 C26 UNL 1 3.469 -0.694 -2.689 1.00 0.00 C HETATM 29 C27 UNL 1 4.767 -1.380 -2.520 1.00 0.00 C HETATM 30 O3 UNL 1 5.163 -2.205 -3.571 1.00 0.00 O HETATM 31 C28 UNL 1 5.465 -1.633 -4.765 1.00 0.00 C HETATM 32 O4 UNL 1 5.308 -0.349 -4.854 1.00 0.00 O HETATM 33 C29 UNL 1 5.977 -2.278 -5.999 1.00 0.00 C HETATM 34 C30 UNL 1 5.547 -1.503 -7.216 1.00 0.00 C HETATM 35 C31 UNL 1 4.067 -1.707 -7.563 1.00 0.00 C HETATM 36 C32 UNL 1 3.913 -3.129 -8.067 1.00 0.00 C HETATM 37 C33 UNL 1 2.590 -3.478 -8.509 1.00 0.00 C HETATM 38 C34 UNL 1 1.445 -3.634 -7.526 1.00 0.00 C HETATM 39 C35 UNL 1 0.207 -3.917 -8.305 1.00 0.00 C HETATM 40 C36 UNL 1 -1.040 -4.301 -7.623 1.00 0.00 C HETATM 41 C37 UNL 1 -0.953 -5.655 -6.903 1.00 0.00 C HETATM 42 C38 UNL 1 -2.345 -6.049 -6.423 1.00 0.00 C HETATM 43 C39 UNL 1 -2.418 -7.404 -5.849 1.00 0.00 C HETATM 44 C40 UNL 1 -1.786 -7.758 -4.560 1.00 0.00 C HETATM 45 C41 UNL 1 -2.466 -7.053 -3.395 1.00 0.00 C HETATM 46 C42 UNL 1 -2.027 -7.477 -2.056 1.00 0.00 C HETATM 47 C43 UNL 1 -0.651 -7.212 -1.586 1.00 0.00 C HETATM 48 C44 UNL 1 -0.463 -7.939 -0.235 1.00 0.00 C HETATM 49 C45 UNL 1 -1.522 -7.572 0.735 1.00 0.00 C HETATM 50 C46 UNL 1 -1.573 -6.127 1.139 1.00 0.00 C HETATM 51 C47 UNL 1 -0.349 -5.707 1.902 1.00 0.00 C HETATM 52 C48 UNL 1 -0.313 -4.338 2.419 1.00 0.00 C HETATM 53 C49 UNL 1 -0.376 -3.168 1.554 1.00 0.00 C HETATM 54 C50 UNL 1 -1.624 -3.052 0.735 1.00 0.00 C HETATM 55 C51 UNL 1 0.816 -2.978 0.649 1.00 0.00 C HETATM 56 C52 UNL 1 3.449 0.528 -1.711 1.00 0.00 C HETATM 57 O5 UNL 1 3.348 0.086 -0.461 1.00 0.00 O HETATM 58 P1 UNL 1 3.303 1.019 0.863 1.00 0.00 P HETATM 59 O6 UNL 1 4.272 0.436 1.966 1.00 0.00 O HETATM 60 O7 UNL 1 1.753 0.819 1.603 1.00 0.00 O HETATM 61 O8 UNL 1 3.673 2.607 0.683 1.00 0.00 O HETATM 62 C53 UNL 1 4.502 3.028 -0.297 1.00 0.00 C HETATM 63 C54 UNL 1 4.691 4.564 -0.030 1.00 0.00 C HETATM 64 O9 UNL 1 5.544 5.116 -0.950 1.00 0.00 O HETATM 65 C55 UNL 1 3.303 5.160 -0.233 1.00 0.00 C HETATM 66 O10 UNL 1 3.381 6.521 -0.051 1.00 0.00 O HETATM 67 P2 UNL 1 1.919 7.305 -0.225 1.00 0.00 P HETATM 68 O11 UNL 1 2.155 8.781 0.107 1.00 0.00 O HETATM 69 O12 UNL 1 1.238 7.211 -1.735 1.00 0.00 O HETATM 70 O13 UNL 1 0.883 6.688 1.014 1.00 0.00 O HETATM 71 C56 UNL 1 1.415 7.176 2.170 1.00 0.00 C HETATM 72 C57 UNL 1 0.755 6.842 3.461 1.00 0.00 C HETATM 73 C58 UNL 1 -0.362 7.708 3.791 1.00 0.00 C HETATM 74 O14 UNL 1 -1.655 7.560 3.239 1.00 0.00 O HETATM 75 C59 UNL 1 -2.577 8.538 3.660 1.00 0.00 C HETATM 76 O15 UNL 1 -1.956 9.370 4.507 1.00 0.00 O HETATM 77 C60 UNL 1 -3.922 8.850 3.423 1.00 0.00 C HETATM 78 C61 UNL 1 -4.925 8.198 2.608 1.00 0.00 C HETATM 79 C62 UNL 1 -4.683 8.027 1.122 1.00 0.00 C HETATM 80 C63 UNL 1 -6.011 7.596 0.489 1.00 0.00 C HETATM 81 C64 UNL 1 -5.887 7.374 -0.970 1.00 0.00 C HETATM 82 C65 UNL 1 -5.081 6.169 -1.355 1.00 0.00 C HETATM 83 C66 UNL 1 -5.779 4.905 -0.859 1.00 0.00 C HETATM 84 C67 UNL 1 -5.095 3.654 -1.235 1.00 0.00 C HETATM 85 C68 UNL 1 -4.957 3.397 -2.682 1.00 0.00 C HETATM 86 C69 UNL 1 -6.166 3.154 -3.482 1.00 0.00 C HETATM 87 C70 UNL 1 -5.768 2.874 -4.961 1.00 0.00 C HETATM 88 C71 UNL 1 -7.201 4.221 -3.545 1.00 0.00 C HETATM 89 O16 UNL 1 0.691 5.464 3.770 1.00 0.00 O HETATM 90 C72 UNL 1 1.413 4.939 4.810 1.00 0.00 C HETATM 91 O17 UNL 1 2.116 5.759 5.487 1.00 0.00 O HETATM 92 C73 UNL 1 1.506 3.524 5.279 1.00 0.00 C HETATM 93 C74 UNL 1 2.156 3.542 6.627 1.00 0.00 C HETATM 94 C75 UNL 1 2.507 2.329 7.335 1.00 0.00 C HETATM 95 C76 UNL 1 1.460 1.291 7.628 1.00 0.00 C HETATM 96 C77 UNL 1 2.066 0.229 8.537 1.00 0.00 C HETATM 97 C78 UNL 1 1.182 -0.897 8.845 1.00 0.00 C HETATM 98 C79 UNL 1 0.864 -1.807 7.651 1.00 0.00 C HETATM 99 C80 UNL 1 2.158 -2.362 7.125 1.00 0.00 C HETATM 100 C81 UNL 1 1.959 -3.341 6.005 1.00 0.00 C HETATM 101 C82 UNL 1 3.392 -3.768 5.572 1.00 0.00 C HETATM 102 C83 UNL 1 3.383 -4.796 4.500 1.00 0.00 C HETATM 103 C84 UNL 1 4.810 -5.160 4.109 1.00 0.00 C HETATM 104 C85 UNL 1 5.449 -3.916 3.572 1.00 0.00 C HETATM 105 C86 UNL 1 6.888 -4.107 3.119 1.00 0.00 C HETATM 106 C87 UNL 1 7.289 -2.725 2.572 1.00 0.00 C HETATM 107 C88 UNL 1 8.724 -2.760 2.114 1.00 0.00 C HETATM 108 C89 UNL 1 9.100 -1.428 1.518 1.00 0.00 C HETATM 109 C90 UNL 1 8.910 -0.313 2.500 1.00 0.00 C HETATM 110 C91 UNL 1 9.768 -0.544 3.720 1.00 0.00 C HETATM 111 C92 UNL 1 9.579 0.605 4.720 1.00 0.00 C HETATM 112 H1 UNL 1 0.637 4.038 -3.722 1.00 0.00 H HETATM 113 H2 UNL 1 -0.644 2.804 -3.299 1.00 0.00 H HETATM 114 H3 UNL 1 1.000 2.778 -2.494 1.00 0.00 H HETATM 115 H4 UNL 1 -0.641 5.289 -2.194 1.00 0.00 H HETATM 116 H5 UNL 1 0.653 4.588 -1.183 1.00 0.00 H HETATM 117 H6 UNL 1 -2.032 3.254 -1.609 1.00 0.00 H HETATM 118 H7 UNL 1 -1.697 4.412 -0.257 1.00 0.00 H HETATM 119 H8 UNL 1 -0.451 1.741 -1.123 1.00 0.00 H HETATM 120 H9 UNL 1 0.378 2.630 0.135 1.00 0.00 H HETATM 121 H10 UNL 1 -2.392 1.290 0.052 1.00 0.00 H HETATM 122 H11 UNL 1 -0.967 0.705 0.891 1.00 0.00 H HETATM 123 H12 UNL 1 -2.603 1.355 2.424 1.00 0.00 H HETATM 124 H13 UNL 1 -1.118 2.244 2.715 1.00 0.00 H HETATM 125 H14 UNL 1 -3.724 3.475 1.589 1.00 0.00 H HETATM 126 H15 UNL 1 -2.232 4.376 1.913 1.00 0.00 H HETATM 127 H16 UNL 1 -3.590 4.565 3.788 1.00 0.00 H HETATM 128 H17 UNL 1 -2.156 3.563 4.155 1.00 0.00 H HETATM 129 H18 UNL 1 -4.273 2.785 5.181 1.00 0.00 H HETATM 130 H19 UNL 1 -3.436 1.530 4.258 1.00 0.00 H HETATM 131 H20 UNL 1 -5.837 3.288 3.545 1.00 0.00 H HETATM 132 H21 UNL 1 -5.097 2.163 2.321 1.00 0.00 H HETATM 133 H22 UNL 1 -6.399 1.520 5.063 1.00 0.00 H HETATM 134 H23 UNL 1 -5.570 0.276 4.111 1.00 0.00 H HETATM 135 H24 UNL 1 -8.043 0.293 3.784 1.00 0.00 H HETATM 136 H25 UNL 1 -7.973 1.973 3.211 1.00 0.00 H HETATM 137 H26 UNL 1 -6.343 1.117 1.392 1.00 0.00 H HETATM 138 H27 UNL 1 -6.591 -0.536 2.088 1.00 0.00 H HETATM 139 H28 UNL 1 -8.634 1.300 0.727 1.00 0.00 H HETATM 140 H29 UNL 1 -9.040 -0.313 1.385 1.00 0.00 H HETATM 141 H30 UNL 1 -6.947 0.467 -0.686 1.00 0.00 H HETATM 142 H31 UNL 1 -8.537 -0.244 -1.070 1.00 0.00 H HETATM 143 H32 UNL 1 -8.033 -2.340 -0.060 1.00 0.00 H HETATM 144 H33 UNL 1 -6.440 -1.855 0.575 1.00 0.00 H HETATM 145 H34 UNL 1 -6.241 -3.139 -1.425 1.00 0.00 H HETATM 146 H35 UNL 1 -7.125 -1.900 -2.367 1.00 0.00 H HETATM 147 H36 UNL 1 -4.466 -1.466 -0.824 1.00 0.00 H HETATM 148 H37 UNL 1 -5.410 -0.171 -1.673 1.00 0.00 H HETATM 149 H38 UNL 1 -4.971 -1.171 -3.820 1.00 0.00 H HETATM 150 H39 UNL 1 -4.177 -2.585 -2.974 1.00 0.00 H HETATM 151 H40 UNL 1 -3.482 0.323 -2.504 1.00 0.00 H HETATM 152 H41 UNL 1 -2.637 -1.086 -1.842 1.00 0.00 H HETATM 153 H42 UNL 1 -1.271 -0.008 -3.515 1.00 0.00 H HETATM 154 H43 UNL 1 -2.584 0.094 -4.719 1.00 0.00 H HETATM 155 H44 UNL 1 -2.418 -2.299 -5.214 1.00 0.00 H HETATM 156 H45 UNL 1 -0.932 -1.383 -5.422 1.00 0.00 H HETATM 157 H46 UNL 1 -1.765 -3.388 -3.284 1.00 0.00 H HETATM 158 H47 UNL 1 -0.515 -3.565 -4.493 1.00 0.00 H HETATM 159 H48 UNL 1 0.521 -3.307 -2.276 1.00 0.00 H HETATM 160 H49 UNL 1 -0.408 -1.833 -1.958 1.00 0.00 H HETATM 161 H50 UNL 1 3.521 -0.159 -3.710 1.00 0.00 H HETATM 162 H51 UNL 1 5.596 -0.671 -2.214 1.00 0.00 H HETATM 163 H52 UNL 1 4.688 -2.039 -1.574 1.00 0.00 H HETATM 164 H53 UNL 1 7.101 -2.145 -5.954 1.00 0.00 H HETATM 165 H54 UNL 1 5.818 -3.346 -6.022 1.00 0.00 H HETATM 166 H55 UNL 1 6.119 -1.723 -8.120 1.00 0.00 H HETATM 167 H56 UNL 1 5.663 -0.422 -7.002 1.00 0.00 H HETATM 168 H57 UNL 1 3.834 -0.978 -8.354 1.00 0.00 H HETATM 169 H58 UNL 1 3.424 -1.497 -6.696 1.00 0.00 H HETATM 170 H59 UNL 1 4.623 -3.229 -8.952 1.00 0.00 H HETATM 171 H60 UNL 1 4.379 -3.851 -7.335 1.00 0.00 H HETATM 172 H61 UNL 1 2.171 -2.737 -9.280 1.00 0.00 H HETATM 173 H62 UNL 1 2.548 -4.445 -9.117 1.00 0.00 H HETATM 174 H63 UNL 1 1.675 -4.519 -6.891 1.00 0.00 H HETATM 175 H64 UNL 1 1.303 -2.719 -6.925 1.00 0.00 H HETATM 176 H65 UNL 1 0.419 -4.743 -9.061 1.00 0.00 H HETATM 177 H66 UNL 1 -0.047 -3.029 -8.970 1.00 0.00 H HETATM 178 H67 UNL 1 -1.914 -4.404 -8.328 1.00 0.00 H HETATM 179 H68 UNL 1 -1.349 -3.519 -6.896 1.00 0.00 H HETATM 180 H69 UNL 1 -0.316 -5.542 -6.023 1.00 0.00 H HETATM 181 H70 UNL 1 -0.614 -6.441 -7.597 1.00 0.00 H HETATM 182 H71 UNL 1 -3.055 -6.012 -7.294 1.00 0.00 H HETATM 183 H72 UNL 1 -2.706 -5.321 -5.649 1.00 0.00 H HETATM 184 H73 UNL 1 -1.996 -8.172 -6.601 1.00 0.00 H HETATM 185 H74 UNL 1 -3.517 -7.733 -5.739 1.00 0.00 H HETATM 186 H75 UNL 1 -1.902 -8.837 -4.383 1.00 0.00 H HETATM 187 H76 UNL 1 -0.689 -7.556 -4.572 1.00 0.00 H HETATM 188 H77 UNL 1 -3.551 -7.142 -3.491 1.00 0.00 H HETATM 189 H78 UNL 1 -2.213 -5.971 -3.525 1.00 0.00 H HETATM 190 H79 UNL 1 -2.796 -7.062 -1.333 1.00 0.00 H HETATM 191 H80 UNL 1 -2.215 -8.600 -1.963 1.00 0.00 H HETATM 192 H81 UNL 1 0.119 -7.600 -2.299 1.00 0.00 H HETATM 193 H82 UNL 1 -0.454 -6.145 -1.374 1.00 0.00 H HETATM 194 H83 UNL 1 0.562 -7.735 0.158 1.00 0.00 H HETATM 195 H84 UNL 1 -0.507 -9.049 -0.423 1.00 0.00 H HETATM 196 H85 UNL 1 -1.357 -8.153 1.706 1.00 0.00 H HETATM 197 H86 UNL 1 -2.502 -7.949 0.356 1.00 0.00 H HETATM 198 H87 UNL 1 -2.453 -5.984 1.797 1.00 0.00 H HETATM 199 H88 UNL 1 -1.666 -5.574 0.165 1.00 0.00 H HETATM 200 H89 UNL 1 0.595 -6.038 1.387 1.00 0.00 H HETATM 201 H90 UNL 1 -0.355 -6.381 2.823 1.00 0.00 H HETATM 202 H91 UNL 1 0.575 -4.278 3.123 1.00 0.00 H HETATM 203 H92 UNL 1 -1.173 -4.262 3.174 1.00 0.00 H HETATM 204 H93 UNL 1 -0.355 -2.253 2.234 1.00 0.00 H HETATM 205 H94 UNL 1 -2.462 -3.639 1.163 1.00 0.00 H HETATM 206 H95 UNL 1 -1.422 -3.307 -0.340 1.00 0.00 H HETATM 207 H96 UNL 1 -1.931 -1.956 0.733 1.00 0.00 H HETATM 208 H97 UNL 1 1.749 -2.885 1.283 1.00 0.00 H HETATM 209 H98 UNL 1 1.009 -3.814 -0.013 1.00 0.00 H HETATM 210 H99 UNL 1 0.763 -2.050 0.062 1.00 0.00 H HETATM 211 HA0 UNL 1 2.696 1.232 -2.034 1.00 0.00 H HETATM 212 HA1 UNL 1 4.503 0.919 -1.862 1.00 0.00 H HETATM 213 HA2 UNL 1 1.610 -0.159 1.611 1.00 0.00 H HETATM 214 HA3 UNL 1 5.463 2.530 -0.368 1.00 0.00 H HETATM 215 HA4 UNL 1 3.959 3.006 -1.303 1.00 0.00 H HETATM 216 HA5 UNL 1 4.981 4.644 1.020 1.00 0.00 H HETATM 217 HA6 UNL 1 6.390 4.628 -0.952 1.00 0.00 H HETATM 218 HA7 UNL 1 2.577 4.628 0.390 1.00 0.00 H HETATM 219 HA8 UNL 1 3.017 4.922 -1.297 1.00 0.00 H HETATM 220 HA9 UNL 1 0.302 7.509 -1.757 1.00 0.00 H HETATM 221 HB0 UNL 1 1.476 8.302 2.120 1.00 0.00 H HETATM 222 HB1 UNL 1 2.503 6.866 2.199 1.00 0.00 H HETATM 223 HB2 UNL 1 1.580 7.214 4.235 1.00 0.00 H HETATM 224 HB3 UNL 1 -0.452 7.830 4.917 1.00 0.00 H HETATM 225 HB4 UNL 1 -0.054 8.770 3.487 1.00 0.00 H HETATM 226 HB5 UNL 1 -4.027 10.002 3.168 1.00 0.00 H HETATM 227 HB6 UNL 1 -4.433 8.931 4.494 1.00 0.00 H HETATM 228 HB7 UNL 1 -5.968 8.633 2.762 1.00 0.00 H HETATM 229 HB8 UNL 1 -5.069 7.148 2.994 1.00 0.00 H HETATM 230 HB9 UNL 1 -4.420 8.998 0.685 1.00 0.00 H HETATM 231 HC0 UNL 1 -3.926 7.272 0.907 1.00 0.00 H HETATM 232 HC1 UNL 1 -6.750 8.441 0.649 1.00 0.00 H HETATM 233 HC2 UNL 1 -6.334 6.711 1.045 1.00 0.00 H HETATM 234 HC3 UNL 1 -6.903 7.287 -1.466 1.00 0.00 H HETATM 235 HC4 UNL 1 -5.448 8.299 -1.440 1.00 0.00 H HETATM 236 HC5 UNL 1 -4.101 6.239 -0.828 1.00 0.00 H HETATM 237 HC6 UNL 1 -4.975 6.125 -2.442 1.00 0.00 H HETATM 238 HC7 UNL 1 -5.694 4.989 0.287 1.00 0.00 H HETATM 239 HC8 UNL 1 -6.839 4.890 -1.101 1.00 0.00 H HETATM 240 HC9 UNL 1 -5.713 2.808 -0.739 1.00 0.00 H HETATM 241 HD0 UNL 1 -4.106 3.547 -0.709 1.00 0.00 H HETATM 242 HD1 UNL 1 -4.388 4.302 -3.103 1.00 0.00 H HETATM 243 HD2 UNL 1 -4.215 2.538 -2.797 1.00 0.00 H HETATM 244 HD3 UNL 1 -6.642 2.167 -3.182 1.00 0.00 H HETATM 245 HD4 UNL 1 -6.605 3.104 -5.621 1.00 0.00 H HETATM 246 HD5 UNL 1 -4.904 3.521 -5.217 1.00 0.00 H HETATM 247 HD6 UNL 1 -5.503 1.811 -5.090 1.00 0.00 H HETATM 248 HD7 UNL 1 -6.847 5.246 -3.410 1.00 0.00 H HETATM 249 HD8 UNL 1 -8.044 4.039 -2.835 1.00 0.00 H HETATM 250 HD9 UNL 1 -7.668 4.245 -4.604 1.00 0.00 H HETATM 251 HE0 UNL 1 0.486 3.106 5.414 1.00 0.00 H HETATM 252 HE1 UNL 1 2.116 2.972 4.558 1.00 0.00 H HETATM 253 HE2 UNL 1 3.133 4.126 6.467 1.00 0.00 H HETATM 254 HE3 UNL 1 1.583 4.279 7.309 1.00 0.00 H HETATM 255 HE4 UNL 1 3.390 1.806 6.816 1.00 0.00 H HETATM 256 HE5 UNL 1 2.974 2.566 8.352 1.00 0.00 H HETATM 257 HE6 UNL 1 0.617 1.750 8.167 1.00 0.00 H HETATM 258 HE7 UNL 1 1.085 0.789 6.725 1.00 0.00 H HETATM 259 HE8 UNL 1 2.276 0.775 9.505 1.00 0.00 H HETATM 260 HE9 UNL 1 3.083 -0.059 8.176 1.00 0.00 H HETATM 261 HF0 UNL 1 0.205 -0.494 9.251 1.00 0.00 H HETATM 262 HF1 UNL 1 1.562 -1.564 9.639 1.00 0.00 H HETATM 263 HF2 UNL 1 0.190 -2.630 7.931 1.00 0.00 H HETATM 264 HF3 UNL 1 0.383 -1.186 6.872 1.00 0.00 H HETATM 265 HF4 UNL 1 2.814 -1.559 6.729 1.00 0.00 H HETATM 266 HF5 UNL 1 2.636 -2.904 7.969 1.00 0.00 H HETATM 267 HF6 UNL 1 1.444 -2.936 5.130 1.00 0.00 H HETATM 268 HF7 UNL 1 1.486 -4.286 6.391 1.00 0.00 H HETATM 269 HF8 UNL 1 3.986 -4.015 6.465 1.00 0.00 H HETATM 270 HF9 UNL 1 3.812 -2.806 5.153 1.00 0.00 H HETATM 271 HG0 UNL 1 2.875 -4.353 3.606 1.00 0.00 H HETATM 272 HG1 UNL 1 2.805 -5.708 4.777 1.00 0.00 H HETATM 273 HG2 UNL 1 5.385 -5.483 5.006 1.00 0.00 H HETATM 274 HG3 UNL 1 4.835 -5.942 3.327 1.00 0.00 H HETATM 275 HG4 UNL 1 5.531 -3.191 4.428 1.00 0.00 H HETATM 276 HG5 UNL 1 4.888 -3.505 2.725 1.00 0.00 H HETATM 277 HG6 UNL 1 6.976 -4.826 2.295 1.00 0.00 H HETATM 278 HG7 UNL 1 7.559 -4.293 3.958 1.00 0.00 H HETATM 279 HG8 UNL 1 7.109 -1.978 3.360 1.00 0.00 H HETATM 280 HG9 UNL 1 6.594 -2.504 1.742 1.00 0.00 H HETATM 281 HH0 UNL 1 8.852 -3.573 1.333 1.00 0.00 H HETATM 282 HH1 UNL 1 9.352 -3.021 2.986 1.00 0.00 H HETATM 283 HH2 UNL 1 8.521 -1.222 0.587 1.00 0.00 H HETATM 284 HH3 UNL 1 10.177 -1.438 1.166 1.00 0.00 H HETATM 285 HH4 UNL 1 9.152 0.682 2.031 1.00 0.00 H HETATM 286 HH5 UNL 1 7.832 -0.209 2.802 1.00 0.00 H HETATM 287 HH6 UNL 1 9.465 -1.464 4.231 1.00 0.00 H HETATM 288 HH7 UNL 1 10.819 -0.646 3.420 1.00 0.00 H HETATM 289 HH8 UNL 1 10.590 0.890 5.043 1.00 0.00 H HETATM 290 HH9 UNL 1 8.925 0.240 5.523 1.00 0.00 H HETATM 291 HI0 UNL 1 9.081 1.468 4.215 1.00 0.00 H CONECT 1 2 112 113 114 CONECT 2 3 115 116 CONECT 3 4 117 118 CONECT 4 5 119 120 CONECT 5 6 121 122 CONECT 6 7 123 124 CONECT 7 8 125 126 CONECT 8 9 127 128 CONECT 9 10 129 130 CONECT 10 11 131 132 CONECT 11 12 133 134 CONECT 12 13 135 136 CONECT 13 14 137 138 CONECT 14 15 139 140 CONECT 15 16 141 142 CONECT 16 17 143 144 CONECT 17 18 145 146 CONECT 18 19 147 148 CONECT 19 20 149 150 CONECT 20 21 151 152 CONECT 21 22 153 154 CONECT 22 23 155 156 CONECT 23 24 157 158 CONECT 24 25 159 160 CONECT 25 26 26 27 CONECT 27 28 CONECT 28 29 56 161 CONECT 29 30 162 163 CONECT 30 31 CONECT 31 32 32 33 CONECT 33 34 164 165 CONECT 34 35 166 167 CONECT 35 36 168 169 CONECT 36 37 170 171 CONECT 37 38 172 173 CONECT 38 39 174 175 CONECT 39 40 176 177 CONECT 40 41 178 179 CONECT 41 42 180 181 CONECT 42 43 182 183 CONECT 43 44 184 185 CONECT 44 45 186 187 CONECT 45 46 188 189 CONECT 46 47 190 191 CONECT 47 48 192 193 CONECT 48 49 194 195 CONECT 49 50 196 197 CONECT 50 51 198 199 CONECT 51 52 200 201 CONECT 52 53 202 203 CONECT 53 54 55 204 CONECT 54 205 206 207 CONECT 55 208 209 210 CONECT 56 57 211 212 CONECT 57 58 CONECT 58 59 59 60 61 CONECT 60 213 CONECT 61 62 CONECT 62 63 214 215 CONECT 63 64 65 216 CONECT 64 217 CONECT 65 66 218 219 CONECT 66 67 CONECT 67 68 68 69 70 CONECT 69 220 CONECT 70 71 CONECT 71 72 221 222 CONECT 72 73 89 223 CONECT 73 74 224 225 CONECT 74 75 CONECT 75 76 76 77 CONECT 77 78 226 227 CONECT 78 79 228 229 CONECT 79 80 230 231 CONECT 80 81 232 233 CONECT 81 82 234 235 CONECT 82 83 236 237 CONECT 83 84 238 239 CONECT 84 85 240 241 CONECT 85 86 242 243 CONECT 86 87 88 244 CONECT 87 245 246 247 CONECT 88 248 249 250 CONECT 89 90 CONECT 90 91 91 92 CONECT 92 93 251 252 CONECT 93 94 253 254 CONECT 94 95 255 256 CONECT 95 96 257 258 CONECT 96 97 259 260 CONECT 97 98 261 262 CONECT 98 99 263 264 CONECT 99 100 265 266 CONECT 100 101 267 268 CONECT 101 102 269 270 CONECT 102 103 271 272 CONECT 103 104 273 274 CONECT 104 105 275 276 CONECT 105 106 277 278 CONECT 106 107 279 280 CONECT 107 108 281 282 CONECT 108 109 283 284 CONECT 109 110 285 286 CONECT 110 111 287 288 CONECT 111 289 290 291 END SMILES for HMDB0223065 (CL(i-13:0/21:0/i-24:0/25:0))[H][C@@](O)(COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC INCHI for HMDB0223065 (CL(i-13:0/21:0/i-24:0/25:0))InChI=1S/C92H180O17P2/c1-7-9-11-13-15-17-19-21-23-25-27-28-29-30-36-40-44-48-52-58-65-70-76-91(96)108-87(80-102-89(94)74-68-62-56-50-46-42-38-35-32-31-33-37-41-45-49-54-60-66-72-84(3)4)82-106-110(98,99)104-78-86(93)79-105-111(100,101)107-83-88(81-103-90(95)75-69-63-59-53-55-61-67-73-85(5)6)109-92(97)77-71-64-57-51-47-43-39-34-26-24-22-20-18-16-14-12-10-8-2/h84-88,93H,7-83H2,1-6H3,(H,98,99)(H,100,101)/t86-,87-,88-/m1/s1 3D Structure for HMDB0223065 (CL(i-13:0/21:0/i-24:0/25:0)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C92H180O17P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1620.383 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1619.269578332 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R)-2-(henicosanoyloxy)-3-[(11-methyldodecanoyl)oxy]propoxy][(2R)-2-hydroxy-3-({hydroxy[(2R)-3-[(22-methyltricosanoyl)oxy]-2-(pentacosanoyloxy)propoxy]phosphoryl}oxy)propoxy]phosphinic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-(henicosanoyloxy)-3-[(11-methyldodecanoyl)oxy]propoxy((2R)-2-hydroxy-3-{[hydroxy((2R)-3-[(22-methyltricosanoyl)oxy]-2-(pentacosanoyloxy)propoxy)phosphoryl]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)CCCCCCCCCCCCCCCCCCCCCCCC)COP(O)(=O)OC[C@@]([H])(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C92H180O17P2/c1-7-9-11-13-15-17-19-21-23-25-27-28-29-30-36-40-44-48-52-58-65-70-76-91(96)108-87(80-102-89(94)74-68-62-56-50-46-42-38-35-32-31-33-37-41-45-49-54-60-66-72-84(3)4)82-106-110(98,99)104-78-86(93)79-105-111(100,101)107-83-88(81-103-90(95)75-69-63-59-53-55-61-67-73-85(5)6)109-92(97)77-71-64-57-51-47-43-39-34-26-24-22-20-18-16-14-12-10-8-2/h84-88,93H,7-83H2,1-6H3,(H,98,99)(H,100,101)/t86-,87-,88-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PSAXNPVTKFFQAG-LSRPIMMOSA-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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