Showing metabocard for LysoPC(0:0/16:0) (MMDBc0060122)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2023-02-02 20:26:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2023-02-02 20:26:14 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0060122 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | LysoPC(0:0/16:0) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | LysoPC(0:0/16:0) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. LysoPC(0:0/16:0), in particular, consists of one hexadecanoyl chain. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(20:3(5Z,8Z,11Z)), in particular, consists of one chain of mead acid at the C-1 position. The mead acid moiety is derived from fish oils, liver and kidney. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x00007fb7d188b860>LysoPC(0:0/16:0)
Mrv1652311211900192D
33 32 0 0 0 0 999 V2000
23.3644 -6.5407 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.3644 -7.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 -6.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9038 -6.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6183 -6.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3328 -6.1282 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
27.0473 -5.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7453 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9203 -5.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6620 -6.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3644 -5.7157 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.9475 -6.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2330 -6.5288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.5185 -6.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8041 -6.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2330 -7.3538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5185 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5185 -8.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8044 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0903 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3762 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6621 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9479 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2338 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5197 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8056 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0915 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3773 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6632 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9491 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2350 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5209 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8067 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
1 10 1 0 0 0 0
1 11 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
10 12 1 0 0 0 0
13 16 1 6 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 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
M CHG 2 6 1 11 -1
M END
3D MOL for #<Metabolite:0x00007fb7d188b860>HMDB0240262
RDKit 3D
LysoPC(0:0/16:0)
83 82 0 0 0 0 0 0 0 0999 V2000
10.3660 0.4572 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5500 -0.5166 -1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9763 -1.6608 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9811 -1.5971 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0802 -0.9754 1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2774 0.4581 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2236 1.3446 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8344 1.0286 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8810 1.9667 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4456 1.7688 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9814 0.3551 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 0.0600 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6138 -1.3296 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1821 -1.5794 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2184 -0.6611 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 -0.9752 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 -1.8793 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2095 -0.2699 -1.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5537 -0.4953 -0.8480 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4106 -0.8503 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3363 0.2296 -2.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0914 0.8097 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4371 0.6543 0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9491 2.1344 0.6827 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.0988 2.4663 1.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7536 3.3703 -0.4615 O 0 0 0 0 0 1 0 0 0 0 0 0
-7.5545 1.9968 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1136 0.9030 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5494 0.7943 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2448 -0.3162 0.3717 N 0 0 0 0 0 4 0 0 0 0 0 0
-11.6663 -0.0420 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9607 -1.5707 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8991 -0.4438 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2925 0.7498 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7734 1.3703 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7390 0.0104 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7722 0.1002 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2191 -0.8547 -2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5411 -2.3388 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8358 -2.3370 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7203 -2.7186 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9380 -1.3231 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1316 -1.2581 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8846 -1.5063 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2463 0.9131 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0179 0.6037 2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4539 2.3819 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2533 1.3355 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8603 1.2925 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6015 -0.0312 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0052 1.9035 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 3.0037 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8322 2.4556 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 1.9852 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 -0.3599 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 0.2935 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 0.8337 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 0.0958 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 -2.0315 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7248 -1.6266 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -2.6145 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0179 -1.4350 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2185 -0.8493 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 0.4030 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 -1.2849 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 -1.8101 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4635 -0.9090 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4346 0.6511 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 1.5919 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 1.2164 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0316 0.9878 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5103 0.0204 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5254 0.7090 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0562 1.7264 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8471 1.0605 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2532 -0.5043 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0199 -0.4207 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9897 -1.9913 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1115 -1.4688 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7435 -2.2957 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8704 0.5778 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6474 -1.0788 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8739 -0.8598 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
24 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
30 33 1 0
1 34 1 0
1 35 1 0
1 36 1 0
2 37 1 0
2 38 1 0
3 39 1 0
3 40 1 0
4 41 1 0
4 42 1 0
5 43 1 0
5 44 1 0
6 45 1 0
6 46 1 0
7 47 1 0
7 48 1 0
8 49 1 0
8 50 1 0
9 51 1 0
9 52 1 0
10 53 1 0
10 54 1 0
11 55 1 0
11 56 1 0
12 57 1 0
12 58 1 0
13 59 1 0
13 60 1 0
14 61 1 0
14 62 1 0
15 63 1 0
15 64 1 0
19 65 1 1
20 66 1 0
20 67 1 0
21 68 1 0
22 69 1 0
22 70 1 0
28 71 1 0
28 72 1 0
29 73 1 0
29 74 1 0
31 75 1 0
31 76 1 0
31 77 1 0
32 78 1 0
32 79 1 0
32 80 1 0
33 81 1 0
33 82 1 0
33 83 1 0
M CHG 2 26 -1 30 1
M END
3D SDF for #<Metabolite:0x00007fb7d188b860>LysoPC(0:0/16:0)
Mrv1652311211900192D
33 32 0 0 0 0 999 V2000
23.3644 -6.5407 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
23.3644 -7.3657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1894 -6.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9038 -6.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.6183 -6.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.3328 -6.1282 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
27.0473 -5.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7453 -6.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9203 -5.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6620 -6.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3644 -5.7157 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.9475 -6.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2330 -6.5288 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.5185 -6.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8041 -6.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2330 -7.3538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5185 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5185 -8.5377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8044 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0903 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3762 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6621 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9479 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2338 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5197 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8056 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0915 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3773 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6632 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9491 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2350 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5209 -7.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8067 -7.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
1 10 1 0 0 0 0
1 11 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
10 12 1 0 0 0 0
13 16 1 6 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 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
M CHG 2 6 1 11 -1
M END
> <DATABASE_ID>
MMDBc0060122
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1
> <INCHI_KEY>
NEGQHKSYEYVFTD-HSZRJFAPSA-N
> <FORMULA>
C24H50NO7P
> <MOLECULAR_WEIGHT>
495.638
> <EXACT_MASS>
495.332489952
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
83
> <JCHEM_AVERAGE_POLARIZABILITY>
57.50951901531522
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2-{[(2R)-2-(hexadecanoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium
> <ALOGPS_LOGP>
1.82
> <JCHEM_LOGP>
1.1927424768615884
> <ALOGPS_LOGS>
-6.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.579258211672176
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550617598182955
> <JCHEM_PKA_STRONGEST_BASIC>
-2.983758125699806
> <JCHEM_POLAR_SURFACE_AREA>
105.12
> <JCHEM_REFRACTIVITY>
142.27370000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.77e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(hexadecanoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for #<Metabolite:0x00007fb7d188b860>HMDB0240262
RDKit 3D
LysoPC(0:0/16:0)
83 82 0 0 0 0 0 0 0 0999 V2000
10.3660 0.4572 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5500 -0.5166 -1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9763 -1.6608 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9811 -1.5971 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0802 -0.9754 1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2774 0.4581 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2236 1.3446 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8344 1.0286 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8810 1.9667 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4456 1.7688 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9814 0.3551 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0684 0.0600 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6138 -1.3296 -0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1821 -1.5794 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2184 -0.6611 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1462 -0.9752 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3184 -1.8793 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2095 -0.2699 -1.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5537 -0.4953 -0.8480 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4106 -0.8503 -2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3363 0.2296 -2.9231 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0914 0.8097 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4371 0.6543 0.0972 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9491 2.1344 0.6827 P 0 0 0 0 0 5 0 0 0 0 0 0
-5.0988 2.4663 1.8987 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7536 3.3703 -0.4615 O 0 0 0 0 0 1 0 0 0 0 0 0
-7.5545 1.9968 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1136 0.9030 0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5494 0.7943 0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2448 -0.3162 0.3717 N 0 0 0 0 0 4 0 0 0 0 0 0
-11.6663 -0.0420 0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9607 -1.5707 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8991 -0.4438 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2925 0.7498 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7734 1.3703 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7390 0.0104 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7722 0.1002 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2191 -0.8547 -2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5411 -2.3388 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8358 -2.3370 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7203 -2.7186 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9380 -1.3231 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1316 -1.2581 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8846 -1.5063 1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2463 0.9131 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0179 0.6037 2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4539 2.3819 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2533 1.3355 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8603 1.2925 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6015 -0.0312 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0052 1.9035 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 3.0037 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8322 2.4556 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 1.9852 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5927 -0.3599 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 0.2935 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 0.8337 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1692 0.0958 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 -2.0315 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7248 -1.6266 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8593 -2.6145 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0179 -1.4350 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2185 -0.8493 -2.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 0.4030 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 -1.2849 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 -1.8101 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4635 -0.9090 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4346 0.6511 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1019 1.5919 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 1.2164 0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0316 0.9878 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5103 0.0204 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5254 0.7090 2.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0562 1.7264 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8471 1.0605 0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2532 -0.5043 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0199 -0.4207 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9897 -1.9913 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1115 -1.4688 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7435 -2.2957 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8704 0.5778 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6474 -1.0788 -1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8739 -0.8598 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
24 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
30 33 1 0
1 34 1 0
1 35 1 0
1 36 1 0
2 37 1 0
2 38 1 0
3 39 1 0
3 40 1 0
4 41 1 0
4 42 1 0
5 43 1 0
5 44 1 0
6 45 1 0
6 46 1 0
7 47 1 0
7 48 1 0
8 49 1 0
8 50 1 0
9 51 1 0
9 52 1 0
10 53 1 0
10 54 1 0
11 55 1 0
11 56 1 0
12 57 1 0
12 58 1 0
13 59 1 0
13 60 1 0
14 61 1 0
14 62 1 0
15 63 1 0
15 64 1 0
19 65 1 1
20 66 1 0
20 67 1 0
21 68 1 0
22 69 1 0
22 70 1 0
28 71 1 0
28 72 1 0
29 73 1 0
29 74 1 0
31 75 1 0
31 76 1 0
31 77 1 0
32 78 1 0
32 79 1 0
32 80 1 0
33 81 1 0
33 82 1 0
33 83 1 0
M CHG 2 26 -1 30 1
M END
PDB for #<Metabolite:0x00007fb7d188b860>HEADER PROTEIN 21-NOV-19 NONE TITLE NULL COMPND MOLECULE: LysoPC(0:0/16:0) SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-NOV-19 0 HETATM 1 P UNK 0 43.614 -12.209 0.000 0.00 0.00 P+0 HETATM 2 O UNK 0 43.614 -13.749 0.000 0.00 0.00 O+0 HETATM 3 O UNK 0 45.154 -12.209 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 46.487 -11.439 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 47.821 -12.209 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 49.155 -11.439 0.000 0.00 0.00 N+1 HETATM 7 C UNK 0 50.488 -10.669 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 49.925 -12.773 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 48.385 -10.106 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 42.302 -12.187 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 43.614 -10.669 0.000 0.00 0.00 O-1 HETATM 12 C UNK 0 40.969 -11.417 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 39.635 -12.187 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 38.301 -11.417 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 36.968 -12.187 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 39.635 -13.727 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 38.301 -14.497 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 38.301 -15.937 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 36.968 -13.726 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 35.635 -14.497 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 34.302 -13.726 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 32.969 -14.497 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 31.636 -13.726 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 30.303 -14.497 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 28.970 -13.726 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 27.637 -14.497 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 26.304 -13.726 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 24.971 -14.497 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 23.638 -13.726 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 22.305 -14.497 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 20.972 -13.726 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 19.639 -14.497 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 18.306 -13.726 0.000 0.00 0.00 C+0 CONECT 1 2 3 10 11 CONECT 2 1 CONECT 3 1 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 8 9 CONECT 7 6 CONECT 8 6 CONECT 9 6 CONECT 10 1 12 CONECT 11 1 CONECT 12 13 10 CONECT 13 12 14 16 CONECT 14 13 15 CONECT 15 14 CONECT 16 13 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 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 MASTER 0 0 0 0 0 0 0 0 33 0 64 0 END 3D PDB for #<Metabolite:0x00007fb7d188b860>COMPND HMDB0240262 HETATM 1 C1 UNL 1 10.366 0.457 -0.961 1.00 0.00 C HETATM 2 C2 UNL 1 9.550 -0.517 -1.735 1.00 0.00 C HETATM 3 C3 UNL 1 8.976 -1.661 -1.026 1.00 0.00 C HETATM 4 C4 UNL 1 7.981 -1.597 0.017 1.00 0.00 C HETATM 5 C5 UNL 1 8.080 -0.975 1.324 1.00 0.00 C HETATM 6 C6 UNL 1 8.277 0.458 1.539 1.00 0.00 C HETATM 7 C7 UNL 1 7.224 1.345 0.901 1.00 0.00 C HETATM 8 C8 UNL 1 5.834 1.029 1.445 1.00 0.00 C HETATM 9 C9 UNL 1 4.881 1.967 0.740 1.00 0.00 C HETATM 10 C10 UNL 1 3.446 1.769 1.180 1.00 0.00 C HETATM 11 C11 UNL 1 2.981 0.355 0.890 1.00 0.00 C HETATM 12 C12 UNL 1 3.068 0.060 -0.591 1.00 0.00 C HETATM 13 C13 UNL 1 2.614 -1.330 -0.887 1.00 0.00 C HETATM 14 C14 UNL 1 1.182 -1.579 -0.475 1.00 0.00 C HETATM 15 C15 UNL 1 0.218 -0.661 -1.182 1.00 0.00 C HETATM 16 C16 UNL 1 -1.146 -0.975 -0.721 1.00 0.00 C HETATM 17 O1 UNL 1 -1.318 -1.879 0.123 1.00 0.00 O HETATM 18 O2 UNL 1 -2.209 -0.270 -1.226 1.00 0.00 O HETATM 19 C17 UNL 1 -3.554 -0.495 -0.848 1.00 0.00 C HETATM 20 C18 UNL 1 -4.411 -0.850 -2.047 1.00 0.00 C HETATM 21 O3 UNL 1 -4.336 0.230 -2.923 1.00 0.00 O HETATM 22 C19 UNL 1 -4.091 0.810 -0.301 1.00 0.00 C HETATM 23 O4 UNL 1 -5.437 0.654 0.097 1.00 0.00 O HETATM 24 P1 UNL 1 -5.949 2.134 0.683 1.00 0.00 P HETATM 25 O5 UNL 1 -5.099 2.466 1.899 1.00 0.00 O HETATM 26 O6 UNL 1 -5.754 3.370 -0.462 1.00 0.00 O1- HETATM 27 O7 UNL 1 -7.554 1.997 1.186 1.00 0.00 O HETATM 28 C20 UNL 1 -8.114 0.903 0.529 1.00 0.00 C HETATM 29 C21 UNL 1 -9.549 0.794 0.990 1.00 0.00 C HETATM 30 N1 UNL 1 -10.245 -0.316 0.372 1.00 0.00 N1+ HETATM 31 C22 UNL 1 -11.666 -0.042 0.459 1.00 0.00 C HETATM 32 C23 UNL 1 -9.961 -1.571 1.036 1.00 0.00 C HETATM 33 C24 UNL 1 -9.899 -0.444 -1.022 1.00 0.00 C HETATM 34 H1 UNL 1 11.292 0.750 -1.548 1.00 0.00 H HETATM 35 H2 UNL 1 9.773 1.370 -0.733 1.00 0.00 H HETATM 36 H3 UNL 1 10.739 0.010 -0.027 1.00 0.00 H HETATM 37 H4 UNL 1 8.772 0.100 -2.279 1.00 0.00 H HETATM 38 H5 UNL 1 10.219 -0.855 -2.604 1.00 0.00 H HETATM 39 H6 UNL 1 8.541 -2.339 -1.869 1.00 0.00 H HETATM 40 H7 UNL 1 9.836 -2.337 -0.665 1.00 0.00 H HETATM 41 H8 UNL 1 7.720 -2.719 0.249 1.00 0.00 H HETATM 42 H9 UNL 1 6.938 -1.323 -0.450 1.00 0.00 H HETATM 43 H10 UNL 1 7.132 -1.258 1.912 1.00 0.00 H HETATM 44 H11 UNL 1 8.885 -1.506 1.934 1.00 0.00 H HETATM 45 H12 UNL 1 9.246 0.913 1.497 1.00 0.00 H HETATM 46 H13 UNL 1 8.018 0.604 2.682 1.00 0.00 H HETATM 47 H14 UNL 1 7.454 2.382 1.226 1.00 0.00 H HETATM 48 H15 UNL 1 7.253 1.336 -0.190 1.00 0.00 H HETATM 49 H16 UNL 1 5.860 1.292 2.523 1.00 0.00 H HETATM 50 H17 UNL 1 5.601 -0.031 1.286 1.00 0.00 H HETATM 51 H18 UNL 1 5.005 1.904 -0.340 1.00 0.00 H HETATM 52 H19 UNL 1 5.166 3.004 1.067 1.00 0.00 H HETATM 53 H20 UNL 1 2.832 2.456 0.561 1.00 0.00 H HETATM 54 H21 UNL 1 3.318 1.985 2.246 1.00 0.00 H HETATM 55 H22 UNL 1 3.593 -0.360 1.457 1.00 0.00 H HETATM 56 H23 UNL 1 1.919 0.294 1.211 1.00 0.00 H HETATM 57 H24 UNL 1 2.601 0.834 -1.204 1.00 0.00 H HETATM 58 H25 UNL 1 4.169 0.096 -0.840 1.00 0.00 H HETATM 59 H26 UNL 1 3.242 -2.032 -0.286 1.00 0.00 H HETATM 60 H27 UNL 1 2.725 -1.627 -1.935 1.00 0.00 H HETATM 61 H28 UNL 1 0.859 -2.614 -0.692 1.00 0.00 H HETATM 62 H29 UNL 1 1.018 -1.435 0.617 1.00 0.00 H HETATM 63 H30 UNL 1 0.218 -0.849 -2.295 1.00 0.00 H HETATM 64 H31 UNL 1 0.487 0.403 -1.013 1.00 0.00 H HETATM 65 H32 UNL 1 -3.691 -1.285 -0.110 1.00 0.00 H HETATM 66 H33 UNL 1 -4.160 -1.810 -2.496 1.00 0.00 H HETATM 67 H34 UNL 1 -5.464 -0.909 -1.679 1.00 0.00 H HETATM 68 H35 UNL 1 -3.435 0.651 -2.888 1.00 0.00 H HETATM 69 H36 UNL 1 -4.102 1.592 -1.097 1.00 0.00 H HETATM 70 H37 UNL 1 -3.489 1.216 0.522 1.00 0.00 H HETATM 71 H38 UNL 1 -8.032 0.988 -0.579 1.00 0.00 H HETATM 72 H39 UNL 1 -7.510 0.020 0.825 1.00 0.00 H HETATM 73 H40 UNL 1 -9.525 0.709 2.092 1.00 0.00 H HETATM 74 H41 UNL 1 -10.056 1.726 0.667 1.00 0.00 H HETATM 75 H42 UNL 1 -11.847 1.060 0.486 1.00 0.00 H HETATM 76 H43 UNL 1 -12.253 -0.504 -0.345 1.00 0.00 H HETATM 77 H44 UNL 1 -12.020 -0.421 1.462 1.00 0.00 H HETATM 78 H45 UNL 1 -8.990 -1.991 0.760 1.00 0.00 H HETATM 79 H46 UNL 1 -10.112 -1.469 2.123 1.00 0.00 H HETATM 80 H47 UNL 1 -10.743 -2.296 0.686 1.00 0.00 H HETATM 81 H48 UNL 1 -9.870 0.578 -1.485 1.00 0.00 H HETATM 82 H49 UNL 1 -10.647 -1.079 -1.547 1.00 0.00 H HETATM 83 H50 UNL 1 -8.874 -0.860 -1.104 1.00 0.00 H CONECT 1 2 34 35 36 CONECT 2 3 37 38 CONECT 3 4 39 40 CONECT 4 5 41 42 CONECT 5 6 43 44 CONECT 6 7 45 46 CONECT 7 8 47 48 CONECT 8 9 49 50 CONECT 9 10 51 52 CONECT 10 11 53 54 CONECT 11 12 55 56 CONECT 12 13 57 58 CONECT 13 14 59 60 CONECT 14 15 61 62 CONECT 15 16 63 64 CONECT 16 17 17 18 CONECT 18 19 CONECT 19 20 22 65 CONECT 20 21 66 67 CONECT 21 68 CONECT 22 23 69 70 CONECT 23 24 CONECT 24 25 25 26 27 CONECT 27 28 CONECT 28 29 71 72 CONECT 29 30 73 74 CONECT 30 31 32 33 CONECT 31 75 76 77 CONECT 32 78 79 80 CONECT 33 81 82 83 END SMILES for #<Metabolite:0x00007fb7d188b860>CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C INCHI for #<Metabolite:0x00007fb7d188b860>InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 3D Structure for #<Metabolite:0x00007fb7d188b860> | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| Show more...||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Formula | C24H50NO7P | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 495.638 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 495.332489952 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2-{[(2R)-2-(hexadecanoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2-{[(2R)-2-(hexadecanoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NEGQHKSYEYVFTD-HSZRJFAPSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as 2-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-2 position, and linked at position 3 to a phosphocholine. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Glycerophospholipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycerophosphocholines | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | 2-acyl-sn-glycero-3-phosphocholines | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic acyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| Functional Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Human Pathways | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Metabolic Reactions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Host Biospecimen and Location | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0240262 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 21403165 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 15061532 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | 76078 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
