Showing metabocard for PIP(TXB2/18:3(9Z,12Z,15Z)) (HMDB0279388)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Predicted | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-13 12:09:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-11-30 20:02:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0279388 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PIP(TXB2/18:3(9Z,12Z,15Z)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PIP(TXB2/18:3(9Z,12Z,15Z)) is an oxidized phosphatidylinositol phosphate (PIP). As other PIPs, oxidized phosphatidylinositol phosphates are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to a phosphorylated inositol (hexahydroxycyclohexane). Phosphatidylinositol phosphates are generated from phosphatidylinositols, which are phosphorylated by a number of different kinases that place the phosphate moiety on positions 4 and 5 of the inositol ring, although position 3 can also be phosphorylated. Phosphatidylinositol phosphates can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PIP(TXB2/18:3(9Z,12Z,15Z)), in particular, consists of one chain of Thromboxane B2 at the C-1 position and one chain of 9Z,12Z,15Z-octadecatrienoyl at the C-2 position. The most important phosphatidylinositol phosphate in both quantitative and biological terms is phosphatidylinositol 4-phosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes. Phosphatidylinositol phosphates are usually present at low levels only in tissues, typically at about 1 to 3% of the concentration of phosphatidylinositol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0279388 (PIP(TXB2/18:3(9Z,12Z,15Z)))
Mrv1652309132114092D
69 70 0 0 1 0 999 V2000
-0.5811 -2.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0040 -1.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3552 -0.7680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1760 -0.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1616 0.0638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9235 0.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 0.8059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2664 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 2.2436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 3.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8712 2.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7726 2.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3642 1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 1.0953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0163 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8300 0.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1391 0.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7224 -1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 -2.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 -2.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5846 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7823 -1.9127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9918 -1.1198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4183 -0.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 -0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1255 0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 0.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6965 1.3718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4264 1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1243 1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 1.6249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8863 2.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 1.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2821 1.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9800 1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7100 1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4079 1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 1.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4838 2.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 3.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 3.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 3.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 3.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9757 3.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9757 1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8007 1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8007 3.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 3.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8007 4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9757 4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 5.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 5.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 1.0837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7595 1.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 2.5104 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.5199 2.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6618 3.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 2.0593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 1.6282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7805 2.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 1 6 0 0 0
8 9 1 0 0 0 0
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9 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
25 24 1 6 0 0 0
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25 26 1 0 0 0 0
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32 33 1 1 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
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38 39 1 0 0 0 0
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7 62 1 0 0 0 0
62 63 1 1 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
64 67 2 0 0 0 0
62 68 1 0 0 0 0
32 68 1 0 0 0 0
68 69 1 6 0 0 0
M END
3D MOL for HMDB0279388 (PIP(TXB2/18:3(9Z,12Z,15Z)))HMDB0279388
RDKit 3D
PIP(TXB2/18:3(9Z,12Z,15Z))
149150 0 0 0 0 0 0 0 0999 V2000
17.1661 2.4726 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6839 2.2123 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5635 1.5402 2.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0297 0.3788 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4579 -0.4592 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0431 -0.7328 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0155 -0.4093 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1808 0.2849 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8297 -0.3079 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3086 -1.4540 -2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8852 -2.5430 -1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4609 -2.9584 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4107 -1.9296 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2108 -1.2413 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0585 -0.2438 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7601 -0.8883 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6867 0.2096 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 -0.4018 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 -1.6421 -1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1778 0.2855 -0.9933 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4053 0.2150 -2.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9490 0.5321 -2.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4425 -2.5773 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2265 -3.0388 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4337 -2.3730 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3640 -1.6403 1.7875 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.0284 1.8158 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2528 2.6156 2.1550 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0033 3.0601 3.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
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11 85 1 0
11 86 1 0
12 87 1 0
12 88 1 0
13 89 1 0
13 90 1 0
14 91 1 0
14 92 1 0
15 93 1 0
15 94 1 0
16 95 1 0
16 96 1 0
17 97 1 0
17 98 1 0
21 99 1 6
22100 1 0
22101 1 0
26102 1 0
26103 1 0
27104 1 0
27105 1 0
28106 1 0
28107 1 0
29108 1 0
30109 1 0
31110 1 0
31111 1 0
32112 1 6
33113 1 1
34114 1 0
35115 1 0
35116 1 0
36117 1 0
37118 1 0
39119 1 1
40120 1 0
41121 1 0
42122 1 6
43123 1 0
44124 1 0
44125 1 0
45126 1 0
45127 1 0
46128 1 0
46129 1 0
47130 1 0
47131 1 0
48132 1 0
48133 1 0
48134 1 0
49135 1 6
50136 1 0
51137 1 6
55138 1 0
56139 1 0
57140 1 6
61141 1 0
63142 1 0
63143 1 0
64144 1 1
65145 1 0
66146 1 1
67147 1 0
68148 1 1
69149 1 0
M END
3D SDF for HMDB0279388 (PIP(TXB2/18:3(9Z,12Z,15Z)))
Mrv1652309132114092D
69 70 0 0 1 0 999 V2000
-0.5811 -2.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0040 -1.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3552 -0.7680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1760 -0.8513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1616 0.0638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9235 0.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3022 0.8059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2664 1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 2.2436 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.0736 3.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8712 2.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7726 2.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3642 1.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 1.0953 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0163 0.8115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8300 0.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 0.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1391 0.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7224 -1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0350 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2835 -2.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 -2.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5846 -2.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7823 -1.9127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9918 -1.1198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4183 -0.5266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7881 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8777 -0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1255 0.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 0.4773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6965 1.3718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4264 1.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1243 1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 1.6249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8863 2.5251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5522 1.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2821 1.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9800 1.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7100 1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4079 1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 1.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0882 2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4838 2.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 3.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 3.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 3.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 3.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9757 3.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9757 1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8007 1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 2.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8007 3.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2132 3.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8007 4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9757 4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5632 5.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 5.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3257 4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 4.6677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 1.0837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7595 1.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 2.5104 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.5199 2.9616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6618 3.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 2.0593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 1.6282 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7805 2.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 6 0 0 0
3 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
7 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
25 24 1 6 0 0 0
2 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
14 42 1 1 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
7 62 1 0 0 0 0
62 63 1 1 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
64 66 1 0 0 0 0
64 67 2 0 0 0 0
62 68 1 0 0 0 0
32 68 1 0 0 0 0
68 69 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0279388
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]2C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]([C@H](O)[C@@H](O)[C@@H]2O)[C@H](OP(O)(O)=O)[C@@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC
> <INCHI_IDENTIFIER>
InChI=1S/C47H80O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-40(51)64-35-32-62-39(50)27-23-20-19-22-26-36-37(49)31-41(52)65-38(30-29-34(48)25-21-6-4-2)43(54)46(66-68(57,58)59)47(45(56)44(55)42(36)53)67-69(60,61)63-33-35/h5,7,9-10,12-13,19,22,29-30,34-38,41-49,52-56H,3-4,6,8,11,14-18,20-21,23-28,31-33H2,1-2H3,(H,60,61)(H2,57,58,59)/b7-5-,10-9-,13-12-,22-19-,30-29+/t34-,35+,36-,37-,38+,41?,42+,43+,44-,45+,46+,47-/m0/s1
> <INCHI_KEY>
JTOARHKFIZQGCV-HAEHMCNZSA-N
> <FORMULA>
C47H80O20P2
> <MOLECULAR_WEIGHT>
1027.085
> <EXACT_MASS>
1026.471818972
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
149
> <JCHEM_AVERAGE_POLARIZABILITY>
106.19894869837663
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(1S,6R,13Z,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3,9-dioxo-2,4,8,20-tetraoxa-3lambda5-phosphabicyclo[14.7.3]hexacos-13-en-23-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
3.03
> <JCHEM_LOGP>
5.3402641826666635
> <ALOGPS_LOGS>
-3.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
1.886898630930402
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.899012271378619
> <JCHEM_PKA_STRONGEST_BASIC>
-3.3298272066516708
> <JCHEM_POLAR_SURFACE_AREA>
325.96
> <JCHEM_REFRACTIVITY>
258.0933000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.51e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1S,6R,13Z,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3,9-dioxo-2,4,8,20-tetraoxa-3lambda5-phosphabicyclo[14.7.3]hexacos-13-en-23-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0279388 (PIP(TXB2/18:3(9Z,12Z,15Z)))HMDB0279388
RDKit 3D
PIP(TXB2/18:3(9Z,12Z,15Z))
149150 0 0 0 0 0 0 0 0999 V2000
17.1661 2.4726 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6839 2.2123 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5635 1.5402 2.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0297 0.3788 2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4579 -0.4592 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0431 -0.7328 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0155 -0.4093 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1808 0.2849 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8297 -0.3079 -1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3086 -1.4540 -2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8852 -2.5430 -1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4609 -2.9584 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4107 -1.9296 -1.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2108 -1.2413 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0585 -0.2438 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7601 -0.8883 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6867 0.2096 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 -0.4018 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3187 -1.6421 -1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1778 0.2855 -0.9933 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9530 -0.3289 -1.3499 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4053 0.2150 -2.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9490 0.5321 -2.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9497 0.0606 -3.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
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-10.2842 0.9819 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7469 0.8155 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0098 0.5418 -2.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3441 -0.7021 -3.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2528 2.6156 2.1550 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0033 3.0601 3.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.6509 3.0427 -0.8637 P 0 0 0 0 0 5 0 0 0 0 0 0
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0.7311 1.7103 2.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0333 -2.2625 1.7548 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2352 3.2997 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6652 2.7630 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
17.5825 1.5557 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1716 3.2035 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2820 1.6376 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9741 2.1078 2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9975 -0.0182 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.7674 -1.2688 2.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0102 -0.6665 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6594 1.3278 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2524 0.6417 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.2557 0.5738 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9759 0.1880 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.2138 -1.4113 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9526 1.1847 -2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6264 -0.4394 -3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1079 -0.6545 -4.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4372 -0.9676 -2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4520 3.6197 1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8655 3.4246 3.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6304 1.4188 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1003 2.0719 -2.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3612 4.5835 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9318 0.1844 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 1.0593 2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9589 -0.9292 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4068 -0.9878 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4097 0.8994 3.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0065 0.0934 4.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6228 -1.4206 3.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6367 -0.3919 5.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3594 -2.9197 3.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4051 -2.7428 2.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 10 2 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 2 0
24 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 37 1 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
39 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
53 56 1 0
51 57 1 0
57 58 1 0
58 59 1 0
59 60 2 0
59 61 1 0
59 62 1 0
62 63 1 0
57 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
63 21 1 0
68 32 1 0
1 70 1 0
1 71 1 0
1 72 1 0
2 73 1 0
2 74 1 0
3 75 1 0
4 76 1 0
5 77 1 0
5 78 1 0
6 79 1 0
7 80 1 0
8 81 1 0
8 82 1 0
9 83 1 0
10 84 1 0
11 85 1 0
11 86 1 0
12 87 1 0
12 88 1 0
13 89 1 0
13 90 1 0
14 91 1 0
14 92 1 0
15 93 1 0
15 94 1 0
16 95 1 0
16 96 1 0
17 97 1 0
17 98 1 0
21 99 1 6
22100 1 0
22101 1 0
26102 1 0
26103 1 0
27104 1 0
27105 1 0
28106 1 0
28107 1 0
29108 1 0
30109 1 0
31110 1 0
31111 1 0
32112 1 6
33113 1 1
34114 1 0
35115 1 0
35116 1 0
36117 1 0
37118 1 0
39119 1 1
40120 1 0
41121 1 0
42122 1 6
43123 1 0
44124 1 0
44125 1 0
45126 1 0
45127 1 0
46128 1 0
46129 1 0
47130 1 0
47131 1 0
48132 1 0
48133 1 0
48134 1 0
49135 1 6
50136 1 0
51137 1 6
55138 1 0
56139 1 0
57140 1 6
61141 1 0
63142 1 0
63143 1 0
64144 1 1
65145 1 0
66146 1 1
67147 1 0
68148 1 1
69149 1 0
M END
PDB for HMDB0279388 (PIP(TXB2/18:3(9Z,12Z,15Z)))HEADER PROTEIN 13-SEP-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 13-SEP-21 0 HETATM 1 O UNK 0 -1.085 -3.977 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 0.007 -2.891 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.663 -1.434 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -2.195 -1.589 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.302 0.119 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -1.724 0.710 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 0.564 1.504 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.497 2.683 0.000 0.00 0.00 O+0 HETATM 9 P UNK 0 -0.097 4.188 0.000 0.00 0.00 P+0 HETATM 10 O UNK 0 -0.137 5.728 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 -1.626 4.368 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 1.442 4.452 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 2.547 3.305 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.898 2.045 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 5.630 1.515 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 7.149 1.032 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 8.603 0.420 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 9.593 1.599 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 9.454 -0.898 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 8.815 -2.339 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 7.532 -3.259 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.129 -3.972 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 4.561 -4.249 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.958 -4.223 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.460 -3.570 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.851 -2.090 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 0.781 -0.983 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 3.338 -1.751 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.505 -0.251 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 2.101 0.381 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 4.538 0.891 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 5.033 2.561 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 6.396 3.278 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 7.699 2.457 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.649 3.033 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 9.121 4.713 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 10.364 2.353 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 11.727 3.071 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 13.029 2.250 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 14.392 2.967 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 15.695 2.146 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 4.668 3.378 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 3.898 4.712 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 2.770 4.854 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 4.668 6.046 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 6.208 6.046 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 6.978 7.379 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 8.518 7.379 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 9.288 6.046 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 8.518 4.712 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 9.288 3.378 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 10.828 3.378 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 11.598 4.712 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 10.828 6.046 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 11.598 7.379 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 10.828 8.713 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 9.288 8.713 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 8.518 10.047 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.978 10.047 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 6.208 8.713 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 4.668 8.713 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 2.113 2.023 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 1.418 3.397 0.000 0.00 0.00 O+0 HETATM 64 P UNK 0 2.260 4.686 0.000 0.00 0.00 P+0 HETATM 65 O UNK 0 0.971 5.528 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 3.102 5.976 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 3.549 3.844 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 3.555 3.039 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 3.324 4.562 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 25 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 7 CONECT 6 5 CONECT 7 5 8 62 CONECT 8 7 9 CONECT 9 8 10 11 12 CONECT 10 9 CONECT 11 9 CONECT 12 9 13 CONECT 13 12 14 CONECT 14 13 15 42 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 2 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 68 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 CONECT 41 40 CONECT 42 14 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 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 CONECT 62 7 63 68 CONECT 63 62 64 CONECT 64 63 65 66 67 CONECT 65 64 CONECT 66 64 CONECT 67 64 CONECT 68 62 32 69 CONECT 69 68 MASTER 0 0 0 0 0 0 0 0 69 0 140 0 END 3D PDB for HMDB0279388 (PIP(TXB2/18:3(9Z,12Z,15Z)))COMPND HMDB0279388 HETATM 1 C1 UNL 1 17.166 2.473 0.447 1.00 0.00 C HETATM 2 C2 UNL 1 15.684 2.212 0.753 1.00 0.00 C HETATM 3 C3 UNL 1 15.563 1.540 2.056 1.00 0.00 C HETATM 4 C4 UNL 1 15.030 0.379 2.231 1.00 0.00 C HETATM 5 C5 UNL 1 14.458 -0.459 1.170 1.00 0.00 C HETATM 6 C6 UNL 1 13.043 -0.733 1.421 1.00 0.00 C HETATM 7 C7 UNL 1 12.015 -0.409 0.639 1.00 0.00 C HETATM 8 C8 UNL 1 12.181 0.285 -0.609 1.00 0.00 C HETATM 9 C9 UNL 1 11.830 -0.308 -1.879 1.00 0.00 C HETATM 10 C10 UNL 1 11.309 -1.454 -2.184 1.00 0.00 C HETATM 11 C11 UNL 1 10.885 -2.543 -1.307 1.00 0.00 C HETATM 12 C12 UNL 1 9.461 -2.958 -1.578 1.00 0.00 C HETATM 13 C13 UNL 1 8.411 -1.930 -1.506 1.00 0.00 C HETATM 14 C14 UNL 1 8.211 -1.241 -0.214 1.00 0.00 C HETATM 15 C15 UNL 1 7.058 -0.244 -0.253 1.00 0.00 C HETATM 16 C16 UNL 1 5.760 -0.888 -0.605 1.00 0.00 C HETATM 17 C17 UNL 1 4.687 0.210 -0.590 1.00 0.00 C HETATM 18 C18 UNL 1 3.369 -0.402 -0.954 1.00 0.00 C HETATM 19 O1 UNL 1 3.319 -1.642 -1.253 1.00 0.00 O HETATM 20 O2 UNL 1 2.178 0.285 -0.993 1.00 0.00 O HETATM 21 C19 UNL 1 0.953 -0.329 -1.350 1.00 0.00 C HETATM 22 C20 UNL 1 0.405 0.215 -2.644 1.00 0.00 C HETATM 23 O3 UNL 1 -0.949 0.532 -2.621 1.00 0.00 O HETATM 24 C21 UNL 1 -1.950 0.061 -3.416 1.00 0.00 C HETATM 25 O4 UNL 1 -2.751 0.897 -3.953 1.00 0.00 O HETATM 26 C22 UNL 1 -2.212 -1.368 -3.731 1.00 0.00 C HETATM 27 C23 UNL 1 -3.622 -1.766 -3.274 1.00 0.00 C HETATM 28 C24 UNL 1 -3.822 -1.477 -1.797 1.00 0.00 C HETATM 29 C25 UNL 1 -3.443 -2.577 -0.930 1.00 0.00 C HETATM 30 C26 UNL 1 -4.226 -3.039 0.013 1.00 0.00 C HETATM 31 C27 UNL 1 -5.434 -2.373 0.440 1.00 0.00 C HETATM 32 C28 UNL 1 -5.364 -1.640 1.788 1.00 0.00 C HETATM 33 C29 UNL 1 -6.636 -1.954 2.555 1.00 0.00 C HETATM 34 O5 UNL 1 -6.537 -1.927 3.911 1.00 0.00 O HETATM 35 C30 UNL 1 -7.825 -1.204 2.011 1.00 0.00 C HETATM 36 C31 UNL 1 -7.971 0.187 2.517 1.00 0.00 C HETATM 37 O6 UNL 1 -8.668 0.108 3.749 1.00 0.00 O HETATM 38 O7 UNL 1 -6.832 0.875 2.747 1.00 0.00 O HETATM 39 C32 UNL 1 -6.652 2.006 2.015 1.00 0.00 C HETATM 40 C33 UNL 1 -7.028 1.816 0.613 1.00 0.00 C HETATM 41 C34 UNL 1 -7.909 2.548 -0.067 1.00 0.00 C HETATM 42 C35 UNL 1 -8.230 2.283 -1.495 1.00 0.00 C HETATM 43 O8 UNL 1 -7.628 1.049 -1.832 1.00 0.00 O HETATM 44 C36 UNL 1 -9.685 2.133 -1.786 1.00 0.00 C HETATM 45 C37 UNL 1 -10.284 0.982 -1.008 1.00 0.00 C HETATM 46 C38 UNL 1 -11.747 0.815 -1.302 1.00 0.00 C HETATM 47 C39 UNL 1 -12.010 0.542 -2.767 1.00 0.00 C HETATM 48 C40 UNL 1 -11.344 -0.702 -3.267 1.00 0.00 C HETATM 49 C41 UNL 1 -5.253 2.616 2.155 1.00 0.00 C HETATM 50 O9 UNL 1 -5.003 3.060 3.445 1.00 0.00 O HETATM 51 C42 UNL 1 -4.171 1.958 1.430 1.00 0.00 C HETATM 52 O10 UNL 1 -3.426 2.980 0.774 1.00 0.00 O HETATM 53 P1 UNL 1 -3.651 3.043 -0.864 1.00 0.00 P HETATM 54 O11 UNL 1 -2.261 3.098 -1.508 1.00 0.00 O HETATM 55 O12 UNL 1 -4.450 1.726 -1.509 1.00 0.00 O HETATM 56 O13 UNL 1 -4.393 4.512 -1.343 1.00 0.00 O HETATM 57 C43 UNL 1 -3.212 1.022 2.083 1.00 0.00 C HETATM 58 O14 UNL 1 -2.020 1.748 2.207 1.00 0.00 O HETATM 59 P2 UNL 1 -0.614 0.975 1.868 1.00 0.00 P HETATM 60 O15 UNL 1 -0.618 -0.452 2.356 1.00 0.00 O HETATM 61 O16 UNL 1 0.731 1.710 2.611 1.00 0.00 O HETATM 62 O17 UNL 1 -0.381 0.898 0.188 1.00 0.00 O HETATM 63 C44 UNL 1 -0.049 -0.366 -0.229 1.00 0.00 C HETATM 64 C45 UNL 1 -3.510 0.427 3.370 1.00 0.00 C HETATM 65 O18 UNL 1 -2.492 0.844 4.291 1.00 0.00 O HETATM 66 C46 UNL 1 -3.663 -1.018 3.593 1.00 0.00 C HETATM 67 O19 UNL 1 -4.278 -1.255 4.869 1.00 0.00 O HETATM 68 C47 UNL 1 -4.139 -1.925 2.547 1.00 0.00 C HETATM 69 O20 UNL 1 -3.033 -2.263 1.755 1.00 0.00 O HETATM 70 H1 UNL 1 17.235 3.300 -0.300 1.00 0.00 H HETATM 71 H2 UNL 1 17.665 2.763 1.381 1.00 0.00 H HETATM 72 H3 UNL 1 17.583 1.556 0.014 1.00 0.00 H HETATM 73 H4 UNL 1 15.172 3.204 0.767 1.00 0.00 H HETATM 74 H5 UNL 1 15.282 1.638 -0.080 1.00 0.00 H HETATM 75 H6 UNL 1 15.974 2.108 2.935 1.00 0.00 H HETATM 76 H7 UNL 1 14.997 -0.018 3.248 1.00 0.00 H HETATM 77 H8 UNL 1 15.032 -1.461 1.284 1.00 0.00 H HETATM 78 H9 UNL 1 14.665 -0.162 0.158 1.00 0.00 H HETATM 79 H10 UNL 1 12.767 -1.269 2.361 1.00 0.00 H HETATM 80 H11 UNL 1 11.010 -0.666 1.032 1.00 0.00 H HETATM 81 H12 UNL 1 11.659 1.328 -0.522 1.00 0.00 H HETATM 82 H13 UNL 1 13.252 0.642 -0.710 1.00 0.00 H HETATM 83 H14 UNL 1 12.039 0.333 -2.814 1.00 0.00 H HETATM 84 H15 UNL 1 11.155 -1.646 -3.286 1.00 0.00 H HETATM 85 H16 UNL 1 11.530 -3.441 -1.635 1.00 0.00 H HETATM 86 H17 UNL 1 11.110 -2.442 -0.258 1.00 0.00 H HETATM 87 H18 UNL 1 9.278 -3.805 -0.826 1.00 0.00 H HETATM 88 H19 UNL 1 9.471 -3.448 -2.592 1.00 0.00 H HETATM 89 H20 UNL 1 8.690 -1.139 -2.285 1.00 0.00 H HETATM 90 H21 UNL 1 7.456 -2.340 -1.935 1.00 0.00 H HETATM 91 H22 UNL 1 9.102 -0.576 -0.003 1.00 0.00 H HETATM 92 H23 UNL 1 8.139 -1.942 0.626 1.00 0.00 H HETATM 93 H24 UNL 1 7.256 0.574 -0.952 1.00 0.00 H HETATM 94 H25 UNL 1 6.976 0.188 0.760 1.00 0.00 H HETATM 95 H26 UNL 1 5.462 -1.647 0.155 1.00 0.00 H HETATM 96 H27 UNL 1 5.736 -1.294 -1.641 1.00 0.00 H HETATM 97 H28 UNL 1 4.664 0.621 0.436 1.00 0.00 H HETATM 98 H29 UNL 1 4.958 1.019 -1.283 1.00 0.00 H HETATM 99 H30 UNL 1 1.214 -1.411 -1.581 1.00 0.00 H HETATM 100 H31 UNL 1 0.953 1.185 -2.839 1.00 0.00 H HETATM 101 H32 UNL 1 0.626 -0.439 -3.524 1.00 0.00 H HETATM 102 H33 UNL 1 -2.210 -1.524 -4.834 1.00 0.00 H HETATM 103 H34 UNL 1 -1.510 -2.056 -3.249 1.00 0.00 H HETATM 104 H35 UNL 1 -4.319 -1.157 -3.889 1.00 0.00 H HETATM 105 H36 UNL 1 -3.754 -2.821 -3.504 1.00 0.00 H HETATM 106 H37 UNL 1 -3.080 -0.641 -1.590 1.00 0.00 H HETATM 107 H38 UNL 1 -4.788 -1.018 -1.681 1.00 0.00 H HETATM 108 H39 UNL 1 -2.448 -3.063 -1.055 1.00 0.00 H HETATM 109 H40 UNL 1 -3.926 -4.003 0.496 1.00 0.00 H HETATM 110 H41 UNL 1 -5.961 -1.776 -0.330 1.00 0.00 H HETATM 111 H42 UNL 1 -6.193 -3.213 0.634 1.00 0.00 H HETATM 112 H43 UNL 1 -5.503 -0.581 1.500 1.00 0.00 H HETATM 113 H44 UNL 1 -6.859 -3.039 2.295 1.00 0.00 H HETATM 114 H45 UNL 1 -7.065 -2.622 4.379 1.00 0.00 H HETATM 115 H46 UNL 1 -7.791 -1.286 0.903 1.00 0.00 H HETATM 116 H47 UNL 1 -8.727 -1.779 2.326 1.00 0.00 H HETATM 117 H48 UNL 1 -8.699 0.709 1.831 1.00 0.00 H HETATM 118 H49 UNL 1 -8.625 0.975 4.231 1.00 0.00 H HETATM 119 H50 UNL 1 -7.371 2.771 2.438 1.00 0.00 H HETATM 120 H51 UNL 1 -6.566 1.009 0.055 1.00 0.00 H HETATM 121 H52 UNL 1 -8.399 3.356 0.443 1.00 0.00 H HETATM 122 H53 UNL 1 -7.773 3.030 -2.171 1.00 0.00 H HETATM 123 H54 UNL 1 -8.056 0.625 -2.593 1.00 0.00 H HETATM 124 H55 UNL 1 -10.283 3.032 -1.525 1.00 0.00 H HETATM 125 H56 UNL 1 -9.783 1.882 -2.856 1.00 0.00 H HETATM 126 H57 UNL 1 -10.231 1.309 0.074 1.00 0.00 H HETATM 127 H58 UNL 1 -9.711 0.060 -1.069 1.00 0.00 H HETATM 128 H59 UNL 1 -12.318 1.721 -1.026 1.00 0.00 H HETATM 129 H60 UNL 1 -12.166 -0.041 -0.739 1.00 0.00 H HETATM 130 H61 UNL 1 -11.678 1.396 -3.420 1.00 0.00 H HETATM 131 H62 UNL 1 -13.096 0.441 -2.965 1.00 0.00 H HETATM 132 H63 UNL 1 -12.049 -1.549 -3.133 1.00 0.00 H HETATM 133 H64 UNL 1 -11.108 -0.654 -4.351 1.00 0.00 H HETATM 134 H65 UNL 1 -10.437 -0.968 -2.666 1.00 0.00 H HETATM 135 H66 UNL 1 -5.452 3.620 1.636 1.00 0.00 H HETATM 136 H67 UNL 1 -5.865 3.425 3.784 1.00 0.00 H HETATM 137 H68 UNL 1 -4.630 1.419 0.571 1.00 0.00 H HETATM 138 H69 UNL 1 -5.100 2.072 -2.174 1.00 0.00 H HETATM 139 H70 UNL 1 -4.361 4.583 -2.327 1.00 0.00 H HETATM 140 H71 UNL 1 -2.932 0.184 1.381 1.00 0.00 H HETATM 141 H72 UNL 1 1.382 1.059 2.923 1.00 0.00 H HETATM 142 H73 UNL 1 -0.959 -0.929 -0.534 1.00 0.00 H HETATM 143 H74 UNL 1 0.407 -0.988 0.574 1.00 0.00 H HETATM 144 H75 UNL 1 -4.410 0.899 3.903 1.00 0.00 H HETATM 145 H76 UNL 1 -2.006 0.093 4.666 1.00 0.00 H HETATM 146 H77 UNL 1 -2.623 -1.421 3.873 1.00 0.00 H HETATM 147 H78 UNL 1 -4.637 -0.392 5.170 1.00 0.00 H HETATM 148 H79 UNL 1 -4.359 -2.920 3.065 1.00 0.00 H HETATM 149 H80 UNL 1 -2.405 -2.743 2.327 1.00 0.00 H CONECT 1 2 70 71 72 CONECT 2 3 73 74 CONECT 3 4 4 75 CONECT 4 5 76 CONECT 5 6 77 78 CONECT 6 7 7 79 CONECT 7 8 80 CONECT 8 9 81 82 CONECT 9 10 10 83 CONECT 10 11 84 CONECT 11 12 85 86 CONECT 12 13 87 88 CONECT 13 14 89 90 CONECT 14 15 91 92 CONECT 15 16 93 94 CONECT 16 17 95 96 CONECT 17 18 97 98 CONECT 18 19 19 20 CONECT 20 21 CONECT 21 22 63 99 CONECT 22 23 100 101 CONECT 23 24 CONECT 24 25 25 26 CONECT 26 27 102 103 CONECT 27 28 104 105 CONECT 28 29 106 107 CONECT 29 30 30 108 CONECT 30 31 109 CONECT 31 32 110 111 CONECT 32 33 68 112 CONECT 33 34 35 113 CONECT 34 114 CONECT 35 36 115 116 CONECT 36 37 38 117 CONECT 37 118 CONECT 38 39 CONECT 39 40 49 119 CONECT 40 41 41 120 CONECT 41 42 121 CONECT 42 43 44 122 CONECT 43 123 CONECT 44 45 124 125 CONECT 45 46 126 127 CONECT 46 47 128 129 CONECT 47 48 130 131 CONECT 48 132 133 134 CONECT 49 50 51 135 CONECT 50 136 CONECT 51 52 57 137 CONECT 52 53 CONECT 53 54 54 55 56 CONECT 55 138 CONECT 56 139 CONECT 57 58 64 140 CONECT 58 59 CONECT 59 60 60 61 62 CONECT 61 141 CONECT 62 63 CONECT 63 142 143 CONECT 64 65 66 144 CONECT 65 145 CONECT 66 67 68 146 CONECT 67 147 CONECT 68 69 148 CONECT 69 149 END SMILES for HMDB0279388 (PIP(TXB2/18:3(9Z,12Z,15Z)))CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]2C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]([C@H](O)[C@@H](O)[C@@H]2O)[C@H](OP(O)(O)=O)[C@@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC INCHI for HMDB0279388 (PIP(TXB2/18:3(9Z,12Z,15Z)))InChI=1S/C47H80O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-40(51)64-35-32-62-39(50)27-23-20-19-22-26-36-37(49)31-41(52)65-38(30-29-34(48)25-21-6-4-2)43(54)46(66-68(57,58)59)47(45(56)44(55)42(36)53)67-69(60,61)63-33-35/h5,7,9-10,12-13,19,22,29-30,34-38,41-49,52-56H,3-4,6,8,11,14-18,20-21,23-28,31-33H2,1-2H3,(H,60,61)(H2,57,58,59)/b7-5-,10-9-,13-12-,22-19-,30-29+/t34-,35+,36-,37-,38+,41?,42+,43+,44-,45+,46+,47-/m0/s1 3D Structure for HMDB0279388 (PIP(TXB2/18:3(9Z,12Z,15Z))) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H80O20P2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1027.085 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1026.471818972 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(1S,6R,13Z,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3,9-dioxo-2,4,8,20-tetraoxa-3lambda5-phosphabicyclo[14.7.3]hexacos-13-en-23-yl]oxy}phosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(1S,6R,13Z,16S,17S,21R,22R,23R,24R,25S,26R)-3,17,19,22,24,25,26-heptahydroxy-21-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-6-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyloxy]-3,9-dioxo-2,4,8,20-tetraoxa-3lambda5-phosphabicyclo[14.7.3]hexacos-13-en-23-yl]oxyphosphonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]2C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)O[C@@H]([C@H](O)[C@@H](O)[C@@H]2O)[C@H](OP(O)(O)=O)[C@@H]1O)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H80O20P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-40(51)64-35-32-62-39(50)27-23-20-19-22-26-36-37(49)31-41(52)65-38(30-29-34(48)25-21-6-4-2)43(54)46(66-68(57,58)59)47(45(56)44(55)42(36)53)67-69(60,61)63-33-35/h5,7,9-10,12-13,19,22,29-30,34-38,41-49,52-56H,3-4,6,8,11,14-18,20-21,23-28,31-33H2,1-2H3,(H,60,61)(H2,57,58,59)/b7-5-,10-9-,13-12-,22-19-,30-29+/t34-,35+,36-,37-,38+,41?,42+,43+,44-,45+,46+,47-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JTOARHKFIZQGCV-HAEHMCNZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as glycerophospholipids. These are derivatives of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(1-alkenyl) group attached to the glycerol residue. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerophospholipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Glycerophospholipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Health effect
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| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
