Showing metabocard for PGP(18:1(11Z)/18:1(9Z)) (MMDBc0046247)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-19 14:27:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2024-04-30 20:24:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0046247 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PGP(18:1(11Z)/18:1(9Z)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PGP(18:1(11Z)/18:1(9Z)) is a phosphatidylglycerolphosphate or glycerophospholipid (PGP or GP). It is a glycerophospholipid in which a phosphoglycerol moiety occupies a glycerol substitution site followed by another phosphate moiety. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PGP(18:1(11Z)/18:1(9Z)), in particular, consists of one chain of vaccenic acid at the C-1 position and one chain of oleic acid at the C-2 position. The vaccenic acid moiety is derived from butter fat and animal fat, while the oleic acid moiety is derived from vegetable oils, especially olive and canola oil. Phosphatidylglycerolphosphate is present at a level of 1-2% in most animal tissues, but it can be the second most abundant phospholipid in lung surfactant at up to 11% of the total. It is well established that the concentration of Phosphatidylglycerolphosphate increases during fetal development. Phosphatidylglycerolphosphate may be present in animal tissues merely as a precursor for diphosphatidylglycerol (cardiolipin). Phosphatidylglycerol is formed from phosphatidic acid by a sequence of enzymatic reactions that proceeds via the intermediate, cytidine diphosphate diacylglycerol (CDP-diacylglycerol). Bioynthesis proceeds by condensation of phosphatidic acid and cytidine triphosphate with elimination of pyrophosphate via the action of phosphatidate cytidyltransferase (or CDP-synthase). CDP-diacylglycerol then reacts with glycerol-3-phosphate via phosphatidylglycerophosphate synthase to form 3-sn-phosphatidyl-1'-sn-glycerol 3'-phosphoric acid, with the release of cytidine monophosphate (CMP). Finally, phosphatidylglycerol is formed by the action of specific phosphatases. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PGPs have a net charge of -1 at physiological pH and are found in high concentration in mitochondrial membranes and as components of pulmonary surfactant. PGP also serves as a precursor for the synthesis of cardiolipin. PGP is synthesized from CDP-diacylglycerol and glycerol-3-phosphate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fecf13466e8>
Mrv1652303252017102D
137136 0 0 1 0 999 V2000
21.5917 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9167 -3.5794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2415 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2669 -3.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5664 -3.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.3898 -4.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.9420 -3.1897 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.5522 -2.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3318 -3.8648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.6172 -2.7999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2923 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.9674 -2.7999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.6425 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5044 -4.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
26.2803 -2.7632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.5437 -2.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
24.3553 -2.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7057 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4202 -3.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1346 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8491 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5636 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2782 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9926 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7071 -3.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4216 -3.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1360 -3.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8505 -3.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5650 -3.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2795 -3.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.7085 -3.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.5292 -4.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.9609 -4.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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27.0204 -3.1278 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
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6.7944 -2.2831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.6194 -4.3773 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.5670 -4.3368 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1645 -4.3246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1888 -2.2551 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7803 -2.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1206 -4.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6388 -4.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.6959 -2.2038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2853 -2.1568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5541 -4.3557 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.2470 -2.1541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7496 -5.3604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7064 -5.7612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8365 -3.7414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3682 -3.5718 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4019 -5.6863 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.3108 -3.6601 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8290 -3.5800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0905 -5.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6966 -5.7161 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7844 -3.6201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3806 -3.6007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6195 -5.7775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2281 -5.6349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.0633 -3.6672 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1093 -5.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.6263 -3.6237 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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28.2436 -2.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
27.3975 -4.3968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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4 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 6 0 0 0
7 4 1 0 0 0 0
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36 35 2 0 0 0 0
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46 45 2 0 0 0 0
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58136 1 0 0 0 0
59137 1 0 0 0 0
M END
3D MOL for #<Metabolite:0x00007fecf13466e8>HMDB0013521
RDKit 3D
PGP(18:1(11Z)/18:1(9Z))
137136 0 0 0 0 0 0 0 0999 V2000
1.7673 6.5595 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 6.9361 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 6.9199 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 5.4936 1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5903 5.3893 2.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1499 3.9265 2.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6570 3.8556 4.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3095 3.1273 5.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8089 2.2640 5.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5927 0.7891 5.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 0.4992 6.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 0.6405 6.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4938 -0.4686 5.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8836 -0.9545 4.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8234 -2.0514 3.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0892 -1.4925 3.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9683 -0.9696 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 -0.0475 1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9227 1.1916 1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6619 -0.5707 1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 -0.1074 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 0.6747 -0.3270 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9655 -0.0911 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 -0.3954 -1.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1381 -1.1972 -2.3553 P 0 0 0 0 0 5 0 0 0 0 0 0
-4.2368 -2.0603 -1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2201 -2.2203 -3.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9338 -0.0231 -3.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 -0.4993 -4.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5806 0.6732 -4.7656 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0402 1.6696 -3.9033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5069 1.2946 -5.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4946 1.7505 -4.8133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2380 2.4744 -5.6703 P 0 0 0 0 0 5 0 0 0 0 0 0
-1.0034 2.5016 -4.7959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7084 4.0708 -6.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9811 1.6271 -7.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 1.0406 -0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 2.2932 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 3.1563 -1.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 2.6960 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3117 2.7633 -2.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4908 1.5496 -3.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 0.7742 -3.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6608 -0.4459 -4.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5686 -1.3268 -3.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9533 -1.8001 -2.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7649 -2.6155 -2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 -3.8441 -2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6373 -4.5916 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 -4.9586 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8554 -5.8347 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3636 3.2177 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 93 1 1
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M END
3D SDF for #<Metabolite:0x00007fecf13466e8>
Mrv1652303252017102D
137136 0 0 1 0 999 V2000
21.5917 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.2415 -3.1897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.5044 -4.3887 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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24.3553 -2.1149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7057 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.1346 -3.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.6740 -4.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3884 -4.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1030 -4.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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50129 1 0 0 0 0
51130 1 0 0 0 0
51131 1 0 0 0 0
52132 1 0 0 0 0
52133 1 0 0 0 0
53134 1 0 0 0 0
53135 1 0 0 0 0
58136 1 0 0 0 0
59137 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0046247
> <DATABASE_NAME>
MIME
> <SMILES>
[H]O[C@@]([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])([H])OP(=O)(O[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C42H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,39-40,43H,3-12,14,16-17,19,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b15-13-,20-18-/t39-,40+/m0/s1
> <INCHI_KEY>
FWPPKNNEAMDSHQ-ZRXIRQNBSA-N
> <FORMULA>
C42H80O13P2
> <MOLECULAR_WEIGHT>
855.0243
> <EXACT_MASS>
854.50741567
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
137
> <JCHEM_AVERAGE_POLARIZABILITY>
97.17120339077923
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid
> <ALOGPS_LOGP>
7.47
> <JCHEM_LOGP>
11.867916834666666
> <ALOGPS_LOGS>
-6.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.0402061436989327
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.354879296415124
> <JCHEM_PKA_STRONGEST_BASIC>
-3.410499386302644
> <JCHEM_POLAR_SURFACE_AREA>
195.35
> <JCHEM_REFRACTIVITY>
226.81900000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
44
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.01e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x00007fecf13466e8>HMDB0013521
RDKit 3D
PGP(18:1(11Z)/18:1(9Z))
137136 0 0 0 0 0 0 0 0999 V2000
1.7673 6.5595 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 6.9361 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 6.9199 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3769 5.4936 1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5903 5.3893 2.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1499 3.9265 2.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6570 3.8556 4.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3095 3.1273 5.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8089 2.2640 5.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5927 0.7891 5.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 0.4992 6.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 0.6405 6.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4938 -0.4686 5.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8836 -0.9545 4.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8234 -2.0514 3.9583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0892 -1.4925 3.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9683 -0.9696 1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 -0.0475 1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9227 1.1916 1.8144 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6619 -0.5707 1.2957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4588 -0.1074 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3551 0.6747 -0.3270 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9655 -0.0911 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 -0.3954 -1.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1381 -1.1972 -2.3553 P 0 0 0 0 0 5 0 0 0 0 0 0
-4.2368 -2.0603 -1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2201 -2.2203 -3.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9338 -0.0231 -3.2776 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 -0.4993 -4.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5806 0.6732 -4.7656 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0402 1.6696 -3.9033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5069 1.2946 -5.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4946 1.7505 -4.8133 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2380 2.4744 -5.6703 P 0 0 0 0 0 5 0 0 0 0 0 0
-1.0034 2.5016 -4.7959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7084 4.0708 -6.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9811 1.6271 -7.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9862 1.0406 -0.6243 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 2.2932 -0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 3.1563 -1.1072 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 2.6960 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3117 2.7633 -2.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4908 1.5496 -3.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2893 0.7742 -3.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6608 -0.4459 -4.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5686 -1.3268 -3.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9533 -1.8001 -2.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7649 -2.6155 -2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6448 -3.8441 -2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6373 -4.5916 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 -4.9586 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8554 -5.8347 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2380 -6.2247 0.9603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 -6.9461 2.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 -8.2758 1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5958 -8.3623 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1176 -9.8161 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8925 5.5537 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9048 7.2552 -2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 6.6638 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 6.2842 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 7.9512 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 7.1992 2.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9869 7.5899 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7522 5.2589 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 4.8430 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3792 5.9381 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 5.7754 3.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5034 3.6313 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0367 3.3053 2.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5870 4.4557 4.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0015 3.2800 6.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5372 2.2943 4.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 2.6880 6.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6159 0.4320 6.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4235 0.2465 4.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 1.1012 7.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1432 -0.5654 7.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1165 1.5693 5.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 0.7100 7.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 -1.3421 6.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5449 -0.1411 5.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7165 -0.1763 3.8360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9736 -1.5643 4.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0063 -2.8195 4.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 -2.5098 3.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 -0.7598 4.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8245 -2.3667 3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9766 -1.8181 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9315 -0.3922 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 -0.9416 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0660 0.5701 1.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9517 1.5960 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0142 0.6600 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 -0.9595 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0895 -3.1006 -2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7577 -0.8642 -3.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7166 -1.2585 -4.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4517 0.3481 -5.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9067 1.4272 -2.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0847 0.4600 -6.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9304 2.0868 -6.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 4.4949 -5.2048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4298 0.8276 -6.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 3.6816 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4642 2.0014 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3636 3.2177 -2.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7952 3.5573 -3.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2681 0.8926 -2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9913 1.8616 -4.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6140 1.4474 -4.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6974 0.4020 -3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -0.9129 -5.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2307 -0.1205 -5.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5154 -0.8438 -3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8270 -2.2692 -4.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7160 -0.9302 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 -2.3344 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9238 -2.2108 -3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7091 -4.3760 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5901 -4.1067 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7990 -5.5691 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 -5.3672 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7213 -4.0034 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0980 -5.1138 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0297 -6.5628 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 -5.2523 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7613 -6.7351 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1834 -6.9844 2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7355 -6.2873 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 -9.1047 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9936 -8.5468 2.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3801 -8.1234 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4710 -7.7784 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 -10.3037 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1923 -9.7945 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 -10.3578 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
25 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
34 37 1 0
22 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 2 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
1 58 1 0
1 59 1 0
1 60 1 0
2 61 1 0
2 62 1 0
3 63 1 0
3 64 1 0
4 65 1 0
4 66 1 0
5 67 1 0
5 68 1 0
6 69 1 0
6 70 1 0
7 71 1 0
8 72 1 0
9 73 1 0
9 74 1 0
10 75 1 0
10 76 1 0
11 77 1 0
11 78 1 0
12 79 1 0
12 80 1 0
13 81 1 0
13 82 1 0
14 83 1 0
14 84 1 0
15 85 1 0
15 86 1 0
16 87 1 0
16 88 1 0
17 89 1 0
17 90 1 0
21 91 1 0
21 92 1 0
22 93 1 1
23 94 1 0
23 95 1 0
27 96 1 0
29 97 1 0
29 98 1 0
30 99 1 6
31100 1 0
32101 1 0
32102 1 0
36103 1 0
37104 1 0
41105 1 0
41106 1 0
42107 1 0
42108 1 0
43109 1 0
43110 1 0
44111 1 0
44112 1 0
45113 1 0
45114 1 0
46115 1 0
46116 1 0
47117 1 0
47118 1 0
48119 1 0
49120 1 0
50121 1 0
50122 1 0
51123 1 0
51124 1 0
52125 1 0
52126 1 0
53127 1 0
53128 1 0
54129 1 0
54130 1 0
55131 1 0
55132 1 0
56133 1 0
56134 1 0
57135 1 0
57136 1 0
57137 1 0
M END
PDB for #<Metabolite:0x00007fecf13466e8>HEADER PROTEIN 25-MAR-20 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 25-MAR-20 0 HETATM 1 C UNK 0 40.305 -5.954 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 39.045 -6.682 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 37.784 -5.954 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 41.565 -6.682 0.000 0.00 0.00 O+0 HETATM 5 O UNK 0 36.524 -6.682 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 38.061 -8.137 0.000 0.00 0.00 O+0 HETATM 7 P UNK 0 42.825 -5.954 0.000 0.00 0.00 P+0 HETATM 8 O UNK 0 42.097 -4.694 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 43.553 -7.214 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 44.085 -5.226 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 45.346 -5.954 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 46.606 -5.226 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 47.866 -5.954 0.000 0.00 0.00 C+0 HETATM 14 H UNK 0 40.142 -8.192 0.000 0.00 0.00 H+0 HETATM 15 O UNK 0 49.057 -5.158 0.000 0.00 0.00 O+0 HETATM 16 H UNK 0 47.682 -3.948 0.000 0.00 0.00 H+0 HETATM 17 O UNK 0 45.463 -3.948 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 12.517 -5.912 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 13.851 -6.682 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 15.185 -5.912 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 16.518 -6.682 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 17.852 -5.912 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 19.186 -6.682 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 20.520 -5.912 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 21.853 -5.912 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 23.187 -6.682 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 24.521 -5.912 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 25.854 -6.682 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 27.188 -5.912 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 28.522 -6.682 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 29.855 -5.912 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 31.189 -6.682 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 32.523 -5.912 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 33.856 -6.682 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 35.190 -5.912 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 35.190 -4.372 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 14.055 -8.907 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 15.388 -8.137 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 16.722 -8.907 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 18.056 -8.137 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 19.389 -8.907 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 20.723 -8.137 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 22.057 -8.907 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 23.390 -8.137 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 24.724 -8.907 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 26.058 -8.907 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 27.391 -8.137 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 28.725 -8.907 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 30.059 -8.137 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 31.393 -8.907 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 32.726 -8.137 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 34.060 -8.907 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 35.394 -8.137 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 36.727 -8.907 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 36.727 -10.447 0.000 0.00 0.00 O+0 HETATM 56 P UNK 0 50.438 -5.839 0.000 0.00 0.00 P+0 HETATM 57 O UNK 0 51.819 -6.519 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 51.119 -4.457 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 49.757 -7.220 0.000 0.00 0.00 O+0 HETATM 60 H UNK 0 39.674 -4.441 0.000 0.00 0.00 H+0 HETATM 61 H UNK 0 41.034 -4.478 0.000 0.00 0.00 H+0 HETATM 62 H UNK 0 38.568 -4.501 0.000 0.00 0.00 H+0 HETATM 63 H UNK 0 37.297 -4.266 0.000 0.00 0.00 H+0 HETATM 64 H UNK 0 43.182 -8.844 0.000 0.00 0.00 H+0 HETATM 65 H UNK 0 44.965 -7.707 0.000 0.00 0.00 H+0 HETATM 66 H UNK 0 46.222 -7.375 0.000 0.00 0.00 H+0 HETATM 67 H UNK 0 47.307 -7.485 0.000 0.00 0.00 H+0 HETATM 68 H UNK 0 48.693 -7.301 0.000 0.00 0.00 H+0 HETATM 69 H UNK 0 45.779 -2.316 0.000 0.00 0.00 H+0 HETATM 70 H UNK 0 12.683 -4.262 0.000 0.00 0.00 H+0 HETATM 71 H UNK 0 11.175 -4.844 0.000 0.00 0.00 H+0 HETATM 72 H UNK 0 10.814 -6.201 0.000 0.00 0.00 H+0 HETATM 73 H UNK 0 12.356 -8.171 0.000 0.00 0.00 H+0 HETATM 74 H UNK 0 13.689 -8.177 0.000 0.00 0.00 H+0 HETATM 75 H UNK 0 14.019 -4.354 0.000 0.00 0.00 H+0 HETATM 76 H UNK 0 15.242 -4.015 0.000 0.00 0.00 H+0 HETATM 77 H UNK 0 16.203 -8.067 0.000 0.00 0.00 H+0 HETATM 78 H UNK 0 17.178 -8.079 0.000 0.00 0.00 H+0 HETATM 79 H UNK 0 17.204 -4.113 0.000 0.00 0.00 H+0 HETATM 80 H UNK 0 18.329 -4.041 0.000 0.00 0.00 H+0 HETATM 81 H UNK 0 18.904 -8.103 0.000 0.00 0.00 H+0 HETATM 82 H UNK 0 19.878 -7.980 0.000 0.00 0.00 H+0 HETATM 83 H UNK 0 20.368 -4.026 0.000 0.00 0.00 H+0 HETATM 84 H UNK 0 22.065 -4.073 0.000 0.00 0.00 H+0 HETATM 85 H UNK 0 22.153 -7.988 0.000 0.00 0.00 H+0 HETATM 86 H UNK 0 24.218 -7.870 0.000 0.00 0.00 H+0 HETATM 87 H UNK 0 23.700 -4.316 0.000 0.00 0.00 H+0 HETATM 88 H UNK 0 24.819 -4.003 0.000 0.00 0.00 H+0 HETATM 89 H UNK 0 25.325 -8.095 0.000 0.00 0.00 H+0 HETATM 90 H UNK 0 26.440 -8.073 0.000 0.00 0.00 H+0 HETATM 91 H UNK 0 26.486 -4.210 0.000 0.00 0.00 H+0 HETATM 92 H UNK 0 27.590 -4.002 0.000 0.00 0.00 H+0 HETATM 93 H UNK 0 28.225 -8.107 0.000 0.00 0.00 H+0 HETATM 94 H UNK 0 29.192 -8.027 0.000 0.00 0.00 H+0 HETATM 95 H UNK 0 29.299 -4.114 0.000 0.00 0.00 H+0 HETATM 96 H UNK 0 30.399 -4.026 0.000 0.00 0.00 H+0 HETATM 97 H UNK 0 30.901 -8.131 0.000 0.00 0.00 H+0 HETATM 98 H UNK 0 31.865 -7.991 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 32.194 -4.021 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 33.304 -4.127 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 33.589 -8.168 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 34.587 -7.991 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 12.835 -7.483 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 12.599 -10.006 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 14.385 -10.754 0.000 0.00 0.00 H+0 HETATM 106 H UNK 0 14.628 -6.984 0.000 0.00 0.00 H+0 HETATM 107 H UNK 0 15.621 -6.667 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 15.684 -10.614 0.000 0.00 0.00 H+0 HETATM 109 H UNK 0 16.927 -10.776 0.000 0.00 0.00 H+0 HETATM 110 H UNK 0 17.380 -6.832 0.000 0.00 0.00 H+0 HETATM 111 H UNK 0 18.347 -6.683 0.000 0.00 0.00 H+0 HETATM 112 H UNK 0 18.836 -10.753 0.000 0.00 0.00 H+0 HETATM 113 H UNK 0 19.967 -10.670 0.000 0.00 0.00 H+0 HETATM 114 H UNK 0 20.131 -6.758 0.000 0.00 0.00 H+0 HETATM 115 H UNK 0 21.244 -6.721 0.000 0.00 0.00 H+0 HETATM 116 H UNK 0 21.690 -10.785 0.000 0.00 0.00 H+0 HETATM 117 H UNK 0 22.826 -10.518 0.000 0.00 0.00 H+0 HETATM 118 H UNK 0 22.360 -6.946 0.000 0.00 0.00 H+0 HETATM 119 H UNK 0 24.385 -6.845 0.000 0.00 0.00 H+0 HETATM 120 H UNK 0 24.471 -10.741 0.000 0.00 0.00 H+0 HETATM 121 H UNK 0 26.153 -10.807 0.000 0.00 0.00 H+0 HETATM 122 H UNK 0 26.688 -6.871 0.000 0.00 0.00 H+0 HETATM 123 H UNK 0 27.660 -6.693 0.000 0.00 0.00 H+0 HETATM 124 H UNK 0 28.148 -10.745 0.000 0.00 0.00 H+0 HETATM 125 H UNK 0 29.240 -10.768 0.000 0.00 0.00 H+0 HETATM 126 H UNK 0 29.382 -6.821 0.000 0.00 0.00 H+0 HETATM 127 H UNK 0 30.349 -6.699 0.000 0.00 0.00 H+0 HETATM 128 H UNK 0 30.970 -10.809 0.000 0.00 0.00 H+0 HETATM 129 H UNK 0 32.083 -10.674 0.000 0.00 0.00 H+0 HETATM 130 H UNK 0 32.082 -6.756 0.000 0.00 0.00 H+0 HETATM 131 H UNK 0 33.021 -6.776 0.000 0.00 0.00 H+0 HETATM 132 H UNK 0 33.959 -10.845 0.000 0.00 0.00 H+0 HETATM 133 H UNK 0 35.047 -10.469 0.000 0.00 0.00 H+0 HETATM 134 H UNK 0 34.769 -6.764 0.000 0.00 0.00 H+0 HETATM 135 H UNK 0 35.763 -6.768 0.000 0.00 0.00 H+0 HETATM 136 H UNK 0 52.721 -4.193 0.000 0.00 0.00 H+0 HETATM 137 H UNK 0 51.142 -8.207 0.000 0.00 0.00 H+0 CONECT 1 2 4 60 61 CONECT 2 1 3 6 14 CONECT 3 2 5 62 63 CONECT 4 1 7 CONECT 5 3 35 CONECT 6 2 54 CONECT 7 4 8 9 10 CONECT 8 7 CONECT 9 7 64 CONECT 10 7 11 CONECT 11 10 12 65 66 CONECT 12 11 13 16 17 CONECT 13 12 15 67 68 CONECT 14 2 CONECT 15 13 56 CONECT 16 12 CONECT 17 12 69 CONECT 18 19 70 71 72 CONECT 19 18 20 73 74 CONECT 20 19 21 75 76 CONECT 21 20 22 77 78 CONECT 22 21 23 79 80 CONECT 23 22 24 81 82 CONECT 24 23 25 83 CONECT 25 24 26 84 CONECT 26 25 27 85 86 CONECT 27 26 28 87 88 CONECT 28 27 29 89 90 CONECT 29 28 30 91 92 CONECT 30 29 31 93 94 CONECT 31 30 32 95 96 CONECT 32 31 33 97 98 CONECT 33 32 34 99 100 CONECT 34 33 35 101 102 CONECT 35 34 36 5 CONECT 36 35 CONECT 37 38 103 104 105 CONECT 38 37 39 106 107 CONECT 39 38 40 108 109 CONECT 40 39 41 110 111 CONECT 41 40 42 112 113 CONECT 42 41 43 114 115 CONECT 43 42 44 116 117 CONECT 44 43 45 118 119 CONECT 45 44 46 120 CONECT 46 45 47 121 CONECT 47 46 48 122 123 CONECT 48 47 49 124 125 CONECT 49 48 50 126 127 CONECT 50 49 51 128 129 CONECT 51 50 52 130 131 CONECT 52 51 53 132 133 CONECT 53 52 54 134 135 CONECT 54 53 55 6 CONECT 55 54 CONECT 56 57 58 59 15 CONECT 57 56 CONECT 58 56 136 CONECT 59 56 137 CONECT 60 1 CONECT 61 1 CONECT 62 3 CONECT 63 3 CONECT 64 9 CONECT 65 11 CONECT 66 11 CONECT 67 13 CONECT 68 13 CONECT 69 17 CONECT 70 18 CONECT 71 18 CONECT 72 18 CONECT 73 19 CONECT 74 19 CONECT 75 20 CONECT 76 20 CONECT 77 21 CONECT 78 21 CONECT 79 22 CONECT 80 22 CONECT 81 23 CONECT 82 23 CONECT 83 24 CONECT 84 25 CONECT 85 26 CONECT 86 26 CONECT 87 27 CONECT 88 27 CONECT 89 28 CONECT 90 28 CONECT 91 29 CONECT 92 29 CONECT 93 30 CONECT 94 30 CONECT 95 31 CONECT 96 31 CONECT 97 32 CONECT 98 32 CONECT 99 33 CONECT 100 33 CONECT 101 34 CONECT 102 34 CONECT 103 37 CONECT 104 37 CONECT 105 37 CONECT 106 38 CONECT 107 38 CONECT 108 39 CONECT 109 39 CONECT 110 40 CONECT 111 40 CONECT 112 41 CONECT 113 41 CONECT 114 42 CONECT 115 42 CONECT 116 43 CONECT 117 43 CONECT 118 44 CONECT 119 44 CONECT 120 45 CONECT 121 46 CONECT 122 47 CONECT 123 47 CONECT 124 48 CONECT 125 48 CONECT 126 49 CONECT 127 49 CONECT 128 50 CONECT 129 50 CONECT 130 51 CONECT 131 51 CONECT 132 52 CONECT 133 52 CONECT 134 53 CONECT 135 53 CONECT 136 58 CONECT 137 59 MASTER 0 0 0 0 0 0 0 0 137 0 272 0 END 3D PDB for #<Metabolite:0x00007fecf13466e8>COMPND HMDB0013521 HETATM 1 C1 UNL 1 1.767 6.559 -1.269 1.00 0.00 C HETATM 2 C2 UNL 1 2.622 6.936 -0.101 1.00 0.00 C HETATM 3 C3 UNL 1 1.867 6.920 1.205 1.00 0.00 C HETATM 4 C4 UNL 1 1.377 5.494 1.438 1.00 0.00 C HETATM 5 C5 UNL 1 0.590 5.389 2.697 1.00 0.00 C HETATM 6 C6 UNL 1 0.150 3.927 2.900 1.00 0.00 C HETATM 7 C7 UNL 1 -0.657 3.856 4.135 1.00 0.00 C HETATM 8 C8 UNL 1 -0.310 3.127 5.152 1.00 0.00 C HETATM 9 C9 UNL 1 0.809 2.264 5.386 1.00 0.00 C HETATM 10 C10 UNL 1 0.593 0.789 5.671 1.00 0.00 C HETATM 11 C11 UNL 1 -0.354 0.499 6.779 1.00 0.00 C HETATM 12 C12 UNL 1 -1.804 0.641 6.526 1.00 0.00 C HETATM 13 C13 UNL 1 -2.494 -0.469 5.809 1.00 0.00 C HETATM 14 C14 UNL 1 -1.884 -0.955 4.541 1.00 0.00 C HETATM 15 C15 UNL 1 -2.823 -2.051 3.958 1.00 0.00 C HETATM 16 C16 UNL 1 -4.089 -1.493 3.395 1.00 0.00 C HETATM 17 C17 UNL 1 -3.968 -0.970 1.998 1.00 0.00 C HETATM 18 C18 UNL 1 -2.858 -0.048 1.712 1.00 0.00 C HETATM 19 O1 UNL 1 -2.923 1.192 1.814 1.00 0.00 O HETATM 20 O2 UNL 1 -1.662 -0.571 1.296 1.00 0.00 O HETATM 21 C19 UNL 1 -0.459 -0.107 0.927 1.00 0.00 C HETATM 22 C20 UNL 1 -0.355 0.675 -0.327 1.00 0.00 C HETATM 23 C21 UNL 1 -0.966 -0.091 -1.524 1.00 0.00 C HETATM 24 O3 UNL 1 -2.280 -0.395 -1.172 1.00 0.00 O HETATM 25 P1 UNL 1 -3.138 -1.197 -2.355 1.00 0.00 P HETATM 26 O4 UNL 1 -4.237 -2.060 -1.723 1.00 0.00 O HETATM 27 O5 UNL 1 -2.220 -2.220 -3.305 1.00 0.00 O HETATM 28 O6 UNL 1 -3.934 -0.023 -3.278 1.00 0.00 O HETATM 29 C22 UNL 1 -4.985 -0.499 -4.020 1.00 0.00 C HETATM 30 C23 UNL 1 -5.581 0.673 -4.766 1.00 0.00 C HETATM 31 O7 UNL 1 -6.040 1.670 -3.903 1.00 0.00 O HETATM 32 C24 UNL 1 -4.507 1.295 -5.626 1.00 0.00 C HETATM 33 O8 UNL 1 -3.495 1.751 -4.813 1.00 0.00 O HETATM 34 P2 UNL 1 -2.238 2.474 -5.670 1.00 0.00 P HETATM 35 O9 UNL 1 -1.003 2.502 -4.796 1.00 0.00 O HETATM 36 O10 UNL 1 -2.708 4.071 -6.037 1.00 0.00 O HETATM 37 O11 UNL 1 -1.981 1.627 -7.102 1.00 0.00 O HETATM 38 O12 UNL 1 0.986 1.041 -0.624 1.00 0.00 O HETATM 39 C25 UNL 1 1.394 2.293 -0.999 1.00 0.00 C HETATM 40 O13 UNL 1 0.457 3.156 -1.107 1.00 0.00 O HETATM 41 C26 UNL 1 2.754 2.696 -1.262 1.00 0.00 C HETATM 42 C27 UNL 1 3.312 2.763 -2.612 1.00 0.00 C HETATM 43 C28 UNL 1 3.491 1.550 -3.430 1.00 0.00 C HETATM 44 C29 UNL 1 2.289 0.774 -3.820 1.00 0.00 C HETATM 45 C30 UNL 1 2.661 -0.446 -4.662 1.00 0.00 C HETATM 46 C31 UNL 1 3.569 -1.327 -3.880 1.00 0.00 C HETATM 47 C32 UNL 1 2.953 -1.800 -2.571 1.00 0.00 C HETATM 48 C33 UNL 1 1.765 -2.616 -2.779 1.00 0.00 C HETATM 49 C34 UNL 1 1.645 -3.844 -2.314 1.00 0.00 C HETATM 50 C35 UNL 1 2.637 -4.592 -1.530 1.00 0.00 C HETATM 51 C36 UNL 1 2.074 -4.959 -0.151 1.00 0.00 C HETATM 52 C37 UNL 1 0.855 -5.835 -0.307 1.00 0.00 C HETATM 53 C38 UNL 1 0.238 -6.225 0.960 1.00 0.00 C HETATM 54 C39 UNL 1 0.921 -6.946 2.015 1.00 0.00 C HETATM 55 C40 UNL 1 1.501 -8.276 1.857 1.00 0.00 C HETATM 56 C41 UNL 1 2.596 -8.362 0.857 1.00 0.00 C HETATM 57 C42 UNL 1 3.118 -9.816 0.822 1.00 0.00 C HETATM 58 H1 UNL 1 1.893 5.554 -1.660 1.00 0.00 H HETATM 59 H2 UNL 1 1.905 7.255 -2.136 1.00 0.00 H HETATM 60 H3 UNL 1 0.695 6.664 -0.934 1.00 0.00 H HETATM 61 H4 UNL 1 3.536 6.284 -0.025 1.00 0.00 H HETATM 62 H5 UNL 1 3.025 7.951 -0.288 1.00 0.00 H HETATM 63 H6 UNL 1 2.553 7.199 2.008 1.00 0.00 H HETATM 64 H7 UNL 1 0.987 7.590 1.088 1.00 0.00 H HETATM 65 H8 UNL 1 0.752 5.259 0.536 1.00 0.00 H HETATM 66 H9 UNL 1 2.254 4.843 1.440 1.00 0.00 H HETATM 67 H10 UNL 1 -0.379 5.938 2.513 1.00 0.00 H HETATM 68 H11 UNL 1 1.127 5.775 3.565 1.00 0.00 H HETATM 69 H12 UNL 1 -0.503 3.631 2.049 1.00 0.00 H HETATM 70 H13 UNL 1 1.037 3.305 2.920 1.00 0.00 H HETATM 71 H14 UNL 1 -1.587 4.456 4.169 1.00 0.00 H HETATM 72 H15 UNL 1 -1.002 3.280 6.043 1.00 0.00 H HETATM 73 H16 UNL 1 1.537 2.294 4.535 1.00 0.00 H HETATM 74 H17 UNL 1 1.416 2.688 6.269 1.00 0.00 H HETATM 75 H18 UNL 1 1.616 0.432 6.022 1.00 0.00 H HETATM 76 H19 UNL 1 0.423 0.246 4.730 1.00 0.00 H HETATM 77 H20 UNL 1 -0.019 1.101 7.665 1.00 0.00 H HETATM 78 H21 UNL 1 -0.143 -0.565 7.108 1.00 0.00 H HETATM 79 H22 UNL 1 -2.117 1.569 5.978 1.00 0.00 H HETATM 80 H23 UNL 1 -2.300 0.710 7.561 1.00 0.00 H HETATM 81 H24 UNL 1 -2.677 -1.342 6.524 1.00 0.00 H HETATM 82 H25 UNL 1 -3.545 -0.141 5.585 1.00 0.00 H HETATM 83 H26 UNL 1 -1.716 -0.176 3.836 1.00 0.00 H HETATM 84 H27 UNL 1 -0.974 -1.564 4.823 1.00 0.00 H HETATM 85 H28 UNL 1 -3.006 -2.820 4.735 1.00 0.00 H HETATM 86 H29 UNL 1 -2.241 -2.510 3.132 1.00 0.00 H HETATM 87 H30 UNL 1 -4.612 -0.760 4.058 1.00 0.00 H HETATM 88 H31 UNL 1 -4.825 -2.367 3.372 1.00 0.00 H HETATM 89 H32 UNL 1 -3.977 -1.818 1.260 1.00 0.00 H HETATM 90 H33 UNL 1 -4.931 -0.392 1.795 1.00 0.00 H HETATM 91 H34 UNL 1 0.303 -0.942 0.966 1.00 0.00 H HETATM 92 H35 UNL 1 -0.066 0.570 1.773 1.00 0.00 H HETATM 93 H36 UNL 1 -0.952 1.596 -0.295 1.00 0.00 H HETATM 94 H37 UNL 1 -1.014 0.660 -2.336 1.00 0.00 H HETATM 95 H38 UNL 1 -0.363 -0.959 -1.773 1.00 0.00 H HETATM 96 H39 UNL 1 -2.089 -3.101 -2.833 1.00 0.00 H HETATM 97 H40 UNL 1 -5.758 -0.864 -3.312 1.00 0.00 H HETATM 98 H41 UNL 1 -4.717 -1.258 -4.773 1.00 0.00 H HETATM 99 H42 UNL 1 -6.452 0.348 -5.377 1.00 0.00 H HETATM 100 H43 UNL 1 -5.907 1.427 -2.937 1.00 0.00 H HETATM 101 H44 UNL 1 -4.085 0.460 -6.253 1.00 0.00 H HETATM 102 H45 UNL 1 -4.930 2.087 -6.294 1.00 0.00 H HETATM 103 H46 UNL 1 -3.015 4.495 -5.205 1.00 0.00 H HETATM 104 H47 UNL 1 -1.430 0.828 -6.935 1.00 0.00 H HETATM 105 H48 UNL 1 2.982 3.682 -0.728 1.00 0.00 H HETATM 106 H49 UNL 1 3.464 2.001 -0.655 1.00 0.00 H HETATM 107 H50 UNL 1 4.364 3.218 -2.515 1.00 0.00 H HETATM 108 H51 UNL 1 2.795 3.557 -3.251 1.00 0.00 H HETATM 109 H52 UNL 1 4.268 0.893 -2.925 1.00 0.00 H HETATM 110 H53 UNL 1 3.991 1.862 -4.398 1.00 0.00 H HETATM 111 H54 UNL 1 1.614 1.447 -4.432 1.00 0.00 H HETATM 112 H55 UNL 1 1.697 0.402 -3.002 1.00 0.00 H HETATM 113 H56 UNL 1 1.745 -0.913 -5.022 1.00 0.00 H HETATM 114 H57 UNL 1 3.231 -0.120 -5.576 1.00 0.00 H HETATM 115 H58 UNL 1 4.515 -0.844 -3.678 1.00 0.00 H HETATM 116 H59 UNL 1 3.827 -2.269 -4.449 1.00 0.00 H HETATM 117 H60 UNL 1 2.716 -0.930 -1.907 1.00 0.00 H HETATM 118 H61 UNL 1 3.760 -2.334 -2.050 1.00 0.00 H HETATM 119 H62 UNL 1 0.924 -2.211 -3.349 1.00 0.00 H HETATM 120 H63 UNL 1 0.709 -4.376 -2.543 1.00 0.00 H HETATM 121 H64 UNL 1 3.590 -4.107 -1.343 1.00 0.00 H HETATM 122 H65 UNL 1 2.799 -5.569 -2.088 1.00 0.00 H HETATM 123 H66 UNL 1 2.851 -5.367 0.499 1.00 0.00 H HETATM 124 H67 UNL 1 1.721 -4.003 0.325 1.00 0.00 H HETATM 125 H68 UNL 1 0.098 -5.114 -0.819 1.00 0.00 H HETATM 126 H69 UNL 1 1.030 -6.563 -1.084 1.00 0.00 H HETATM 127 H70 UNL 1 -0.155 -5.252 1.427 1.00 0.00 H HETATM 128 H71 UNL 1 -0.761 -6.735 0.720 1.00 0.00 H HETATM 129 H72 UNL 1 0.183 -6.984 2.902 1.00 0.00 H HETATM 130 H73 UNL 1 1.736 -6.287 2.486 1.00 0.00 H HETATM 131 H74 UNL 1 0.749 -9.105 1.754 1.00 0.00 H HETATM 132 H75 UNL 1 1.994 -8.547 2.849 1.00 0.00 H HETATM 133 H76 UNL 1 2.380 -8.123 -0.172 1.00 0.00 H HETATM 134 H77 UNL 1 3.471 -7.778 1.269 1.00 0.00 H HETATM 135 H78 UNL 1 2.937 -10.304 1.783 1.00 0.00 H HETATM 136 H79 UNL 1 4.192 -9.794 0.565 1.00 0.00 H HETATM 137 H80 UNL 1 2.603 -10.358 -0.005 1.00 0.00 H CONECT 1 2 58 59 60 CONECT 2 3 61 62 CONECT 3 4 63 64 CONECT 4 5 65 66 CONECT 5 6 67 68 CONECT 6 7 69 70 CONECT 7 8 8 71 CONECT 8 9 72 CONECT 9 10 73 74 CONECT 10 11 75 76 CONECT 11 12 77 78 CONECT 12 13 79 80 CONECT 13 14 81 82 CONECT 14 15 83 84 CONECT 15 16 85 86 CONECT 16 17 87 88 CONECT 17 18 89 90 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 91 92 CONECT 22 23 38 93 CONECT 23 24 94 95 CONECT 24 25 CONECT 25 26 26 27 28 CONECT 27 96 CONECT 28 29 CONECT 29 30 97 98 CONECT 30 31 32 99 CONECT 31 100 CONECT 32 33 101 102 CONECT 33 34 CONECT 34 35 35 36 37 CONECT 36 103 CONECT 37 104 CONECT 38 39 CONECT 39 40 40 41 CONECT 41 42 105 106 CONECT 42 43 107 108 CONECT 43 44 109 110 CONECT 44 45 111 112 CONECT 45 46 113 114 CONECT 46 47 115 116 CONECT 47 48 117 118 CONECT 48 49 49 119 CONECT 49 50 120 CONECT 50 51 121 122 CONECT 51 52 123 124 CONECT 52 53 125 126 CONECT 53 54 127 128 CONECT 54 55 129 130 CONECT 55 56 131 132 CONECT 56 57 133 134 CONECT 57 135 136 137 END SMILES for #<Metabolite:0x00007fecf13466e8>[H]O[C@@]([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])([H])OP(=O)(O[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for #<Metabolite:0x00007fecf13466e8>InChI=1S/C42H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,39-40,43H,3-12,14,16-17,19,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b15-13-,20-18-/t39-,40+/m0/s1 3D Structure for #<Metabolite:0x00007fecf13466e8> | 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| Synonyms |
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| Molecular Formula | C42H80O13P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 855.0243 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 854.50741567 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2S)-2-hydroxy-3-({hydroxy[(2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)propoxy]phosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-hydroxy-3-{[hydroxy((2R)-3-[(11Z)-octadec-11-enoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy)phosphoryl]oxy}propoxyphosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])([H])OP(=O)(O[H])OC([H])([H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C42H80O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,18,20,39-40,43H,3-12,14,16-17,19,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b15-13-,20-18-/t39-,40+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FWPPKNNEAMDSHQ-ZRXIRQNBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as phosphatidylglycerophosphates. These are glycerophosphoglycerophosphates in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerophospholipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycerophosphoglycerophosphates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Phosphatidylglycerophosphates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations |
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| Tissue Locations |
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| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| HMDB ID | HMDB0013521 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB029521 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35032699 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53481839 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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