Showing metabocard for Piceid (cis-) (HMDB0304724)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 11:56:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 11:56:54 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0304724 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Piceid (cis-) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate, also known as zeaxanthin dipalmitate, belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review very few articles have been published on (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0304724 (Piceid (cis-) )
Mrv1652304022019502D
76 77 0 0 0 0 999 V2000
10.7250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9625 -22.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 -14.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 -15.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3125 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5500 -21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7250 -21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0750 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4875 -20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 -20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6000 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 -19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0125 -19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 -18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 -18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 -17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 -17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -15.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6500 -15.7183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 -15.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -16.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 59 1 0 0 0 0
4 60 1 0 0 0 0
5 61 1 0 0 0 0
6 62 1 0 0 0 0
7 63 1 0 0 0 0
8 64 1 0 0 0 0
9 71 1 0 0 0 0
10 71 1 0 0 0 0
11 72 1 0 0 0 0
12 72 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 49 1 0 0 0 0
38 50 1 0 0 0 0
39 40 2 0 0 0 0
39 43 1 0 0 0 0
40 44 1 0 0 0 0
41 45 2 0 0 0 0
41 47 1 0 0 0 0
42 46 2 0 0 0 0
42 48 1 0 0 0 0
43 59 2 0 0 0 0
44 60 2 0 0 0 0
45 59 1 0 0 0 0
46 60 1 0 0 0 0
47 61 2 0 0 0 0
48 62 2 0 0 0 0
49 69 1 0 0 0 0
50 70 1 0 0 0 0
51 53 2 0 0 0 0
51 61 1 0 0 0 0
52 54 2 0 0 0 0
52 62 1 0 0 0 0
53 67 1 0 0 0 0
54 68 1 0 0 0 0
55 63 1 0 0 0 0
55 65 1 0 0 0 0
56 64 1 0 0 0 0
56 66 1 0 0 0 0
57 65 1 0 0 0 0
57 71 1 0 0 0 0
58 66 1 0 0 0 0
58 72 1 0 0 0 0
63 67 2 0 0 0 0
64 68 2 0 0 0 0
65 75 1 6 0 0 0
66 76 1 6 0 0 0
67 71 1 0 0 0 0
68 72 1 0 0 0 0
69 73 2 0 0 0 0
69 75 1 0 0 0 0
70 74 2 0 0 0 0
70 76 1 0 0 0 0
M END
3D MOL for HMDB0304724 (Piceid (cis-) )HMDB0304724
RDKit 3D
Piceid (cis-)
192193 0 0 0 0 0 0 0 0999 V2000
9.6489 -5.9352 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8526 -4.7454 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0691 -4.1714 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1020 -5.2332 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3316 -4.6181 2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2700 -5.5520 2.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 -4.7057 3.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4117 -4.3355 5.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7841 -3.2477 5.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4558 -3.3909 6.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1217 -1.9052 6.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 -1.2788 7.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8863 0.2493 7.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2972 0.6316 6.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7384 0.2676 6.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2542 0.3053 4.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4451 -0.2110 4.6653 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 0.7815 3.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3224 0.6452 2.3899 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7673 1.9085 1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8781 1.7047 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1268 2.1677 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8178 1.1976 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0210 1.0462 -1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0234 0.7411 -2.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9431 0.5067 -4.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0819 0.4575 -4.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7531 0.3152 -4.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3482 0.0565 -5.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0485 0.0488 -6.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2177 -0.1582 -7.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4706 -0.5505 -8.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 0.0324 -7.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 -0.0279 -7.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 0.3061 -7.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7466 0.4933 -7.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3234 0.9420 -5.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3913 1.1963 -4.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6883 1.5156 -5.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9954 1.8236 -4.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2969 2.4664 -4.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 2.6741 -2.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3571 2.2143 -1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2881 3.7858 -2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4533 3.8926 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1408 4.8751 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2729 4.6504 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7798 3.4518 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6736 5.8371 1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4927 6.8210 1.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3839 6.0763 1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0838 6.0592 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5891 7.0910 2.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3803 4.7713 1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 4.6494 2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 3.1680 2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1608 2.8422 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0420 1.3463 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 0.4061 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7071 -0.9832 2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 -1.6504 2.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 -2.1412 1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 -3.2277 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -3.8009 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -4.9540 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -5.6186 -1.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5372 -4.7350 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -5.5311 -3.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6997 7.1994 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5700 6.2235 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0365 6.4474 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1884 6.5801 -2.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 0.6767 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 -0.3994 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 1.6270 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4757 -0.1937 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4913 -6.0927 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0867 -5.6264 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0481 -6.8319 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1401 -5.0952 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5167 -3.9739 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7505 -3.8471 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4692 -3.3049 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7396 -6.0426 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4456 -5.5694 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7646 -3.7053 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0199 -4.2698 3.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7288 -6.4371 3.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5363 -5.7732 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5923 -5.1708 4.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3481 -3.7183 3.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3978 -3.9899 4.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6088 -5.2068 5.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 -2.9812 6.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7527 -2.3423 5.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5176 -3.9038 7.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6814 -3.7580 5.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 -1.9976 7.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 -1.4247 5.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 -1.5460 7.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6421 -1.5281 8.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4990 0.7966 8.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 0.4854 7.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6390 0.2351 5.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 1.7651 6.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9345 -0.7107 6.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3341 1.0530 6.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2803 0.0474 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7512 2.2757 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0643 2.7287 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2581 3.2482 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2333 2.1225 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0175 1.6103 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9749 1.1561 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 0.7481 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9123 1.1222 -5.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2460 -0.5740 -5.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0053 0.8446 -4.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9625 0.3528 -3.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9149 -0.1086 -6.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 0.2291 -5.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 -1.1952 -9.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7431 0.2623 -9.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3405 -1.2665 -8.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 0.3489 -5.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 -0.2742 -8.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9545 0.3663 -5.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3596 0.2949 -7.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1548 0.3665 -4.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 1.7875 -5.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8256 2.0341 -4.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3653 1.6735 -6.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3489 1.5509 -3.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0516 2.7410 -4.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3814 2.6247 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4498 2.6750 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3399 1.1134 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7705 4.4371 -3.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0545 3.0297 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8043 3.6393 2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4421 2.5571 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7293 3.1712 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5460 5.5671 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6136 6.2031 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5573 7.7285 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6676 4.2417 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8474 4.0696 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5814 5.1392 3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3805 5.0778 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2073 2.7247 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9751 2.7041 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 3.3899 3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 2.9249 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4947 1.2175 3.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9565 1.1491 2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 0.4632 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 0.7492 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 -1.6168 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4251 -0.9253 3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 -2.5365 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8423 -0.9847 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4043 -1.2937 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 -2.4929 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0302 -2.7259 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6673 -4.0037 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 -3.0152 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 -4.0804 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 -4.5209 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3141 -5.6276 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8455 -6.1079 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 -6.4516 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0982 -3.8931 -2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 -4.4300 -3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1632 -5.5517 -4.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 -5.0757 -3.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5234 -6.5692 -3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1263 8.1894 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7067 7.1789 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2300 7.4317 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6530 5.6255 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4388 6.6984 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9268 6.2395 -2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1896 7.7276 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1265 6.3117 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5123 -1.0606 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8898 -0.0370 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3964 -1.0774 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 1.3529 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0094 2.6770 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0226 1.6345 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7423 -0.7485 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0829 -0.8892 0.9156 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
21 22 1 0
21 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
26 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 1 0
31 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
37 39 1 0
39 40 2 0
40 41 1 0
41 42 2 0
42 43 1 0
42 44 1 0
44 45 2 0
45 46 1 0
46 47 2 0
47 48 1 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 2 0
52 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
50 69 1 0
69 70 1 0
70 71 1 0
70 72 1 0
23 73 1 0
73 74 1 0
73 75 1 0
73 76 1 0
76 19 1 0
70 46 1 0
1 77 1 0
1 78 1 0
1 79 1 0
2 80 1 0
2 81 1 0
3 82 1 0
3 83 1 0
4 84 1 0
4 85 1 0
5 86 1 0
5 87 1 0
6 88 1 0
6 89 1 0
7 90 1 0
7 91 1 0
8 92 1 0
8 93 1 0
9 94 1 0
9 95 1 0
10 96 1 0
10 97 1 0
11 98 1 0
11 99 1 0
12100 1 0
12101 1 0
13102 1 0
13103 1 0
14104 1 0
14105 1 0
15106 1 0
15107 1 0
19108 1 1
20109 1 0
20110 1 0
22111 1 0
22112 1 0
22113 1 0
24114 1 0
25115 1 0
27116 1 0
27117 1 0
27118 1 0
28119 1 0
29120 1 0
30121 1 0
32122 1 0
32123 1 0
32124 1 0
33125 1 0
34126 1 0
35127 1 0
36128 1 0
38129 1 0
38130 1 0
38131 1 0
39132 1 0
40133 1 0
41134 1 0
43135 1 0
43136 1 0
43137 1 0
44138 1 0
45139 1 0
48140 1 0
48141 1 0
48142 1 0
49143 1 0
49144 1 0
50145 1 1
54146 1 0
54147 1 0
55148 1 0
55149 1 0
56150 1 0
56151 1 0
57152 1 0
57153 1 0
58154 1 0
58155 1 0
59156 1 0
59157 1 0
60158 1 0
60159 1 0
61160 1 0
61161 1 0
62162 1 0
62163 1 0
63164 1 0
63165 1 0
64166 1 0
64167 1 0
65168 1 0
65169 1 0
66170 1 0
66171 1 0
67172 1 0
67173 1 0
68174 1 0
68175 1 0
68176 1 0
69177 1 0
69178 1 0
71179 1 0
71180 1 0
71181 1 0
72182 1 0
72183 1 0
72184 1 0
74185 1 0
74186 1 0
74187 1 0
75188 1 0
75189 1 0
75190 1 0
76191 1 0
76192 1 0
M END
3D SDF for HMDB0304724 (Piceid (cis-) )
Mrv1652304022019502D
76 77 0 0 0 0 999 V2000
10.7250 7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9625 -22.1486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 -0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 0.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 -14.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 -15.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3125 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5500 -21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7250 -21.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0750 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3125 -20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2500 5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4875 -20.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8375 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0750 -20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2500 -20.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6000 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8375 -19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0125 -19.2907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6000 -18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7750 -18.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3625 -17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5375 -17.8618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -7.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -10.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -6.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -8.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -10.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -11.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 -17.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -12.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -13.5749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -15.7183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -5.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -9.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -12.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4125 0.7144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6500 -15.7183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4125 -0.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -16.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -15.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 -15.7183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -16.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
3 59 1 0 0 0 0
4 60 1 0 0 0 0
5 61 1 0 0 0 0
6 62 1 0 0 0 0
7 63 1 0 0 0 0
8 64 1 0 0 0 0
9 71 1 0 0 0 0
10 71 1 0 0 0 0
11 72 1 0 0 0 0
12 72 1 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 49 1 0 0 0 0
38 50 1 0 0 0 0
39 40 2 0 0 0 0
39 43 1 0 0 0 0
40 44 1 0 0 0 0
41 45 2 0 0 0 0
41 47 1 0 0 0 0
42 46 2 0 0 0 0
42 48 1 0 0 0 0
43 59 2 0 0 0 0
44 60 2 0 0 0 0
45 59 1 0 0 0 0
46 60 1 0 0 0 0
47 61 2 0 0 0 0
48 62 2 0 0 0 0
49 69 1 0 0 0 0
50 70 1 0 0 0 0
51 53 2 0 0 0 0
51 61 1 0 0 0 0
52 54 2 0 0 0 0
52 62 1 0 0 0 0
53 67 1 0 0 0 0
54 68 1 0 0 0 0
55 63 1 0 0 0 0
55 65 1 0 0 0 0
56 64 1 0 0 0 0
56 66 1 0 0 0 0
57 65 1 0 0 0 0
57 71 1 0 0 0 0
58 66 1 0 0 0 0
58 72 1 0 0 0 0
63 67 2 0 0 0 0
64 68 2 0 0 0 0
65 75 1 6 0 0 0
66 76 1 6 0 0 0
67 71 1 0 0 0 0
68 72 1 0 0 0 0
69 73 2 0 0 0 0
69 75 1 0 0 0 0
70 74 2 0 0 0 0
70 76 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0304724
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1
> <INCHI_IDENTIFIER>
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1
> <INCHI_KEY>
XACHQDDXHDTRLX-XLVVAOPESA-N
> <FORMULA>
C72H116O4
> <MOLECULAR_WEIGHT>
1045.716
> <EXACT_MASS>
1044.887362215
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
192
> <JCHEM_AVERAGE_POLARIZABILITY>
142.50685889272052
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate
> <ALOGPS_LOGP>
11.01
> <JCHEM_LOGP>
22.192751850666667
> <ALOGPS_LOGS>
-7.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.741231015513359
> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001
> <JCHEM_REFRACTIVITY>
342.1336000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.15e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
zeaxanthin dipalmitate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0304724 (Piceid (cis-) )HMDB0304724
RDKit 3D
Piceid (cis-)
192193 0 0 0 0 0 0 0 0999 V2000
9.6489 -5.9352 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8526 -4.7454 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0691 -4.1714 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1020 -5.2332 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3316 -4.6181 2.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2700 -5.5520 2.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 -4.7057 3.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4117 -4.3355 5.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7841 -3.2477 5.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4558 -3.3909 6.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1217 -1.9052 6.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0417 -1.2788 7.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8863 0.2493 7.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2972 0.6316 6.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7384 0.2676 6.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2542 0.3053 4.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4451 -0.2110 4.6653 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6832 0.7815 3.6687 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3224 0.6452 2.3899 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7673 1.9085 1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8781 1.7047 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1268 2.1677 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8178 1.1976 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0210 1.0462 -1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0234 0.7411 -2.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9431 0.5067 -4.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0819 0.4575 -4.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7531 0.3152 -4.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3482 0.0565 -5.9752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0485 0.0488 -6.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2177 -0.1582 -7.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4706 -0.5505 -8.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0826 0.0324 -7.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 -0.0279 -7.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 0.3061 -7.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7466 0.4933 -7.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3234 0.9420 -5.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3913 1.1963 -4.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6883 1.5156 -5.8642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9954 1.8236 -4.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2969 2.4664 -4.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 2.6741 -2.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3571 2.2143 -1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2881 3.7858 -2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4533 3.8926 -1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1408 4.8751 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2729 4.6504 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7798 3.4518 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6736 5.8371 1.8517 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4927 6.8210 1.4891 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3839 6.0763 1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0838 6.0592 1.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5891 7.0910 2.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3803 4.7713 1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 4.6494 2.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 3.1680 2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1608 2.8422 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0420 1.3463 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6207 0.4061 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7071 -0.9832 2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 -1.6504 2.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 -2.1412 1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2497 -3.2277 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2711 -3.8009 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -4.9540 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 -5.6186 -1.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5372 -4.7350 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 -5.5311 -3.9124 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6997 7.1994 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5700 6.2235 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0365 6.4474 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1884 6.5801 -2.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 0.6767 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 -0.3994 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 1.6270 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4757 -0.1937 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4913 -6.0927 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0867 -5.6264 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0481 -6.8319 0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1401 -5.0952 -1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5167 -3.9739 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7505 -3.8471 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4692 -3.3049 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7396 -6.0426 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4456 -5.5694 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7646 -3.7053 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0199 -4.2698 3.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7288 -6.4371 3.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5363 -5.7732 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5923 -5.1708 4.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3481 -3.7183 3.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3978 -3.9899 4.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6088 -5.2068 5.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 -2.9812 6.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7527 -2.3423 5.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5176 -3.9038 7.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6814 -3.7580 5.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 -1.9976 7.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 -1.4247 5.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0641 -1.5460 7.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6421 -1.5281 8.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4990 0.7966 8.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8274 0.4854 7.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6390 0.2351 5.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2423 1.7651 6.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9345 -0.7107 6.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3341 1.0530 6.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2803 0.0474 2.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7512 2.2757 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0643 2.7287 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2581 3.2482 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2333 2.1225 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0175 1.6103 0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9749 1.1561 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0508 0.7481 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9123 1.1222 -5.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2460 -0.5740 -5.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0053 0.8446 -4.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9625 0.3528 -3.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9149 -0.1086 -6.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 0.2291 -5.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6384 -1.1952 -9.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7431 0.2623 -9.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3405 -1.2665 -8.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 0.3489 -5.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 -0.2742 -8.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9545 0.3663 -5.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3596 0.2949 -7.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1548 0.3665 -4.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 1.7875 -5.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8256 2.0341 -4.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3653 1.6735 -6.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3489 1.5509 -3.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0516 2.7410 -4.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3814 2.6247 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4498 2.6750 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3399 1.1134 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7705 4.4371 -3.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0545 3.0297 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8043 3.6393 2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4421 2.5571 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7293 3.1712 1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5460 5.5671 2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6136 6.2031 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5573 7.7285 2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6676 4.2417 0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8474 4.0696 2.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5814 5.1392 3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3805 5.0778 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2073 2.7247 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9751 2.7041 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 3.3899 3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6291 2.9249 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4947 1.2175 3.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9565 1.1491 2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 0.4632 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 0.7492 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2242 -1.6168 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4251 -0.9253 3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 -2.5365 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8423 -0.9847 3.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4043 -1.2937 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 -2.4929 1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0302 -2.7259 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6673 -4.0037 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 -3.0152 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 -4.0804 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 -4.5209 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3141 -5.6276 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8455 -6.1079 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 -6.4516 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0982 -3.8931 -2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3330 -4.4300 -3.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1632 -5.5517 -4.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5070 -5.0757 -3.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5234 -6.5692 -3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1263 8.1894 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7067 7.1789 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2300 7.4317 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6530 5.6255 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4388 6.6984 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9268 6.2395 -2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1896 7.7276 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1265 6.3117 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5123 -1.0606 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8898 -0.0370 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3964 -1.0774 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 1.3529 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0094 2.6770 0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0226 1.6345 2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7423 -0.7485 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0829 -0.8892 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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76191 1 0
76192 1 0
M END
PDB for HMDB0304724 (Piceid (cis-) )HEADER PROTEIN 02-APR-20 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 02-APR-20 0 HETATM 1 C UNK 0 20.020 13.337 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -22.330 -41.344 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.080 -10.669 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.770 -17.338 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.080 -5.335 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.770 -22.673 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 1.540 -2.667 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.850 -25.340 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.720 -0.990 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.720 0.990 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.410 -27.017 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.410 -28.997 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 19.250 12.003 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -21.560 -40.010 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 17.710 12.003 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -20.020 -40.010 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 16.940 10.669 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -19.250 -38.677 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 15.400 10.669 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -17.710 -38.677 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 14.630 9.336 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -16.940 -37.343 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 13.090 9.336 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -15.400 -37.343 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 12.320 8.002 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -14.630 -36.009 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 10.780 8.002 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -13.090 -36.009 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 10.010 6.668 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -12.320 -34.676 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 8.470 6.668 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -10.780 -34.676 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.700 5.335 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -10.010 -33.342 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 6.160 5.335 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -8.470 -33.342 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 5.390 4.001 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.700 -32.008 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.540 -13.337 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.770 -14.671 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.540 -8.002 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.770 -20.005 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -0.770 -12.003 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.540 -16.004 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.770 -9.336 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.540 -18.672 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.770 -6.668 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.540 -21.339 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 3.850 4.001 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -6.160 -32.008 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.770 -4.001 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.540 -24.006 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.540 -2.667 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.770 -25.340 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 1.540 0.000 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.850 -28.007 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.770 1.334 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -1.540 -29.341 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.540 -10.669 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.770 -17.338 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.540 -5.335 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.770 -22.673 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 0.770 -1.334 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.080 -26.674 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 0.770 1.334 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.080 -29.341 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -0.770 -1.334 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.540 -26.674 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 3.080 2.667 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.390 -30.675 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.540 0.000 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.770 -28.007 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 3.850 1.334 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 -6.160 -29.341 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 1.540 2.667 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -3.850 -30.675 0.000 0.00 0.00 O+0 CONECT 1 13 CONECT 2 14 CONECT 3 59 CONECT 4 60 CONECT 5 61 CONECT 6 62 CONECT 7 63 CONECT 8 64 CONECT 9 71 CONECT 10 71 CONECT 11 72 CONECT 12 72 CONECT 13 1 15 CONECT 14 2 16 CONECT 15 13 17 CONECT 16 14 18 CONECT 17 15 19 CONECT 18 16 20 CONECT 19 17 21 CONECT 20 18 22 CONECT 21 19 23 CONECT 22 20 24 CONECT 23 21 25 CONECT 24 22 26 CONECT 25 23 27 CONECT 26 24 28 CONECT 27 25 29 CONECT 28 26 30 CONECT 29 27 31 CONECT 30 28 32 CONECT 31 29 33 CONECT 32 30 34 CONECT 33 31 35 CONECT 34 32 36 CONECT 35 33 37 CONECT 36 34 38 CONECT 37 35 49 CONECT 38 36 50 CONECT 39 40 43 CONECT 40 39 44 CONECT 41 45 47 CONECT 42 46 48 CONECT 43 39 59 CONECT 44 40 60 CONECT 45 41 59 CONECT 46 42 60 CONECT 47 41 61 CONECT 48 42 62 CONECT 49 37 69 CONECT 50 38 70 CONECT 51 53 61 CONECT 52 54 62 CONECT 53 51 67 CONECT 54 52 68 CONECT 55 63 65 CONECT 56 64 66 CONECT 57 65 71 CONECT 58 66 72 CONECT 59 3 43 45 CONECT 60 4 44 46 CONECT 61 5 47 51 CONECT 62 6 48 52 CONECT 63 7 55 67 CONECT 64 8 56 68 CONECT 65 55 57 75 CONECT 66 56 58 76 CONECT 67 53 63 71 CONECT 68 54 64 72 CONECT 69 49 73 75 CONECT 70 50 74 76 CONECT 71 9 10 57 67 CONECT 72 11 12 58 68 CONECT 73 69 CONECT 74 70 CONECT 75 65 69 CONECT 76 66 70 MASTER 0 0 0 0 0 0 0 0 76 0 154 0 END 3D PDB for HMDB0304724 (Piceid (cis-) )COMPND HMDB0304724 HETATM 1 C1 UNL 1 9.649 -5.935 0.062 1.00 0.00 C HETATM 2 C2 UNL 1 8.853 -4.745 -0.444 1.00 0.00 C HETATM 3 C3 UNL 1 8.069 -4.171 0.708 1.00 0.00 C HETATM 4 C4 UNL 1 7.102 -5.233 1.241 1.00 0.00 C HETATM 5 C5 UNL 1 6.332 -4.618 2.345 1.00 0.00 C HETATM 6 C6 UNL 1 5.270 -5.552 2.958 1.00 0.00 C HETATM 7 C7 UNL 1 4.545 -4.706 3.999 1.00 0.00 C HETATM 8 C8 UNL 1 5.412 -4.335 5.162 1.00 0.00 C HETATM 9 C9 UNL 1 4.784 -3.248 5.952 1.00 0.00 C HETATM 10 C10 UNL 1 3.456 -3.391 6.597 1.00 0.00 C HETATM 11 C11 UNL 1 3.122 -1.905 6.950 1.00 0.00 C HETATM 12 C12 UNL 1 4.042 -1.279 7.885 1.00 0.00 C HETATM 13 C13 UNL 1 3.886 0.249 7.792 1.00 0.00 C HETATM 14 C14 UNL 1 4.297 0.632 6.345 1.00 0.00 C HETATM 15 C15 UNL 1 5.738 0.268 6.174 1.00 0.00 C HETATM 16 C16 UNL 1 6.254 0.305 4.799 1.00 0.00 C HETATM 17 O1 UNL 1 7.445 -0.211 4.665 1.00 0.00 O HETATM 18 O2 UNL 1 5.683 0.782 3.669 1.00 0.00 O HETATM 19 C17 UNL 1 6.322 0.645 2.390 1.00 0.00 C HETATM 20 C18 UNL 1 6.767 1.908 1.787 1.00 0.00 C HETATM 21 C19 UNL 1 6.878 1.705 0.280 1.00 0.00 C HETATM 22 C20 UNL 1 8.127 2.168 -0.324 1.00 0.00 C HETATM 23 C21 UNL 1 5.818 1.198 -0.421 1.00 0.00 C HETATM 24 C22 UNL 1 6.021 1.046 -1.876 1.00 0.00 C HETATM 25 C23 UNL 1 5.023 0.741 -2.643 1.00 0.00 C HETATM 26 C24 UNL 1 4.943 0.507 -4.079 1.00 0.00 C HETATM 27 C25 UNL 1 6.082 0.458 -5.000 1.00 0.00 C HETATM 28 C26 UNL 1 3.753 0.315 -4.599 1.00 0.00 C HETATM 29 C27 UNL 1 3.348 0.057 -5.975 1.00 0.00 C HETATM 30 C28 UNL 1 2.048 0.049 -6.113 1.00 0.00 C HETATM 31 C29 UNL 1 1.218 -0.158 -7.245 1.00 0.00 C HETATM 32 C30 UNL 1 1.471 -0.550 -8.624 1.00 0.00 C HETATM 33 C31 UNL 1 -0.083 0.032 -7.001 1.00 0.00 C HETATM 34 C32 UNL 1 -1.309 -0.028 -7.734 1.00 0.00 C HETATM 35 C33 UNL 1 -2.310 0.306 -7.039 1.00 0.00 C HETATM 36 C34 UNL 1 -3.747 0.493 -7.066 1.00 0.00 C HETATM 37 C35 UNL 1 -4.323 0.942 -5.990 1.00 0.00 C HETATM 38 C36 UNL 1 -3.391 1.196 -4.832 1.00 0.00 C HETATM 39 C37 UNL 1 -5.688 1.516 -5.864 1.00 0.00 C HETATM 40 C38 UNL 1 -5.995 1.824 -4.636 1.00 0.00 C HETATM 41 C39 UNL 1 -7.297 2.466 -4.209 1.00 0.00 C HETATM 42 C40 UNL 1 -7.445 2.674 -2.916 1.00 0.00 C HETATM 43 C41 UNL 1 -6.357 2.214 -1.976 1.00 0.00 C HETATM 44 C42 UNL 1 -8.288 3.786 -2.405 1.00 0.00 C HETATM 45 C43 UNL 1 -8.453 3.893 -1.116 1.00 0.00 C HETATM 46 C44 UNL 1 -9.141 4.875 -0.337 1.00 0.00 C HETATM 47 C45 UNL 1 -9.273 4.650 0.985 1.00 0.00 C HETATM 48 C46 UNL 1 -8.780 3.452 1.624 1.00 0.00 C HETATM 49 C47 UNL 1 -9.674 5.837 1.852 1.00 0.00 C HETATM 50 C48 UNL 1 -8.493 6.821 1.489 1.00 0.00 C HETATM 51 O3 UNL 1 -7.384 6.076 1.584 1.00 0.00 O HETATM 52 C49 UNL 1 -6.084 6.059 1.983 1.00 0.00 C HETATM 53 O4 UNL 1 -5.589 7.091 2.387 1.00 0.00 O HETATM 54 C50 UNL 1 -5.380 4.771 1.898 1.00 0.00 C HETATM 55 C51 UNL 1 -3.919 4.649 2.092 1.00 0.00 C HETATM 56 C52 UNL 1 -3.593 3.168 2.182 1.00 0.00 C HETATM 57 C53 UNL 1 -2.161 2.842 2.323 1.00 0.00 C HETATM 58 C54 UNL 1 -2.042 1.346 2.672 1.00 0.00 C HETATM 59 C55 UNL 1 -2.621 0.406 1.663 1.00 0.00 C HETATM 60 C56 UNL 1 -2.707 -0.983 2.249 1.00 0.00 C HETATM 61 C57 UNL 1 -1.486 -1.650 2.659 1.00 0.00 C HETATM 62 C58 UNL 1 -0.558 -2.141 1.558 1.00 0.00 C HETATM 63 C59 UNL 1 -1.250 -3.228 0.763 1.00 0.00 C HETATM 64 C60 UNL 1 -0.271 -3.801 -0.246 1.00 0.00 C HETATM 65 C61 UNL 1 -0.936 -4.954 -0.983 1.00 0.00 C HETATM 66 C62 UNL 1 -0.000 -5.619 -1.924 1.00 0.00 C HETATM 67 C63 UNL 1 0.537 -4.735 -3.024 1.00 0.00 C HETATM 68 C64 UNL 1 1.493 -5.531 -3.912 1.00 0.00 C HETATM 69 C65 UNL 1 -8.700 7.199 0.020 1.00 0.00 C HETATM 70 C66 UNL 1 -9.570 6.224 -0.783 1.00 0.00 C HETATM 71 C67 UNL 1 -11.036 6.447 -0.663 1.00 0.00 C HETATM 72 C68 UNL 1 -9.188 6.580 -2.218 1.00 0.00 C HETATM 73 C69 UNL 1 4.735 0.677 0.400 1.00 0.00 C HETATM 74 C70 UNL 1 3.859 -0.399 -0.201 1.00 0.00 C HETATM 75 C71 UNL 1 3.872 1.627 1.131 1.00 0.00 C HETATM 76 C72 UNL 1 5.476 -0.194 1.496 1.00 0.00 C HETATM 77 H1 UNL 1 10.491 -6.093 -0.634 1.00 0.00 H HETATM 78 H2 UNL 1 10.087 -5.626 1.062 1.00 0.00 H HETATM 79 H3 UNL 1 9.048 -6.832 0.236 1.00 0.00 H HETATM 80 H4 UNL 1 8.140 -5.095 -1.241 1.00 0.00 H HETATM 81 H5 UNL 1 9.517 -3.974 -0.834 1.00 0.00 H HETATM 82 H6 UNL 1 8.751 -3.847 1.542 1.00 0.00 H HETATM 83 H7 UNL 1 7.469 -3.305 0.385 1.00 0.00 H HETATM 84 H8 UNL 1 7.740 -6.043 1.619 1.00 0.00 H HETATM 85 H9 UNL 1 6.446 -5.569 0.411 1.00 0.00 H HETATM 86 H10 UNL 1 5.765 -3.705 1.938 1.00 0.00 H HETATM 87 H11 UNL 1 7.020 -4.270 3.109 1.00 0.00 H HETATM 88 H12 UNL 1 5.729 -6.437 3.415 1.00 0.00 H HETATM 89 H13 UNL 1 4.536 -5.773 2.171 1.00 0.00 H HETATM 90 H14 UNL 1 3.592 -5.171 4.259 1.00 0.00 H HETATM 91 H15 UNL 1 4.348 -3.718 3.462 1.00 0.00 H HETATM 92 H16 UNL 1 6.398 -3.990 4.831 1.00 0.00 H HETATM 93 H17 UNL 1 5.609 -5.207 5.839 1.00 0.00 H HETATM 94 H18 UNL 1 5.531 -2.981 6.802 1.00 0.00 H HETATM 95 H19 UNL 1 4.753 -2.342 5.285 1.00 0.00 H HETATM 96 H20 UNL 1 3.518 -3.904 7.566 1.00 0.00 H HETATM 97 H21 UNL 1 2.681 -3.758 5.918 1.00 0.00 H HETATM 98 H22 UNL 1 2.063 -1.998 7.378 1.00 0.00 H HETATM 99 H23 UNL 1 3.051 -1.425 5.950 1.00 0.00 H HETATM 100 H24 UNL 1 5.064 -1.546 7.941 1.00 0.00 H HETATM 101 H25 UNL 1 3.642 -1.528 8.977 1.00 0.00 H HETATM 102 H26 UNL 1 4.499 0.797 8.511 1.00 0.00 H HETATM 103 H27 UNL 1 2.827 0.485 7.939 1.00 0.00 H HETATM 104 H28 UNL 1 3.639 0.235 5.587 1.00 0.00 H HETATM 105 H29 UNL 1 4.242 1.765 6.352 1.00 0.00 H HETATM 106 H30 UNL 1 5.934 -0.711 6.626 1.00 0.00 H HETATM 107 H31 UNL 1 6.334 1.053 6.771 1.00 0.00 H HETATM 108 H32 UNL 1 7.280 0.047 2.578 1.00 0.00 H HETATM 109 H33 UNL 1 7.751 2.276 2.152 1.00 0.00 H HETATM 110 H34 UNL 1 6.064 2.729 1.935 1.00 0.00 H HETATM 111 H35 UNL 1 8.258 3.248 0.053 1.00 0.00 H HETATM 112 H36 UNL 1 8.233 2.122 -1.389 1.00 0.00 H HETATM 113 H37 UNL 1 9.018 1.610 0.108 1.00 0.00 H HETATM 114 H38 UNL 1 6.975 1.156 -2.357 1.00 0.00 H HETATM 115 H39 UNL 1 4.051 0.748 -2.104 1.00 0.00 H HETATM 116 H40 UNL 1 5.912 1.122 -5.899 1.00 0.00 H HETATM 117 H41 UNL 1 6.246 -0.574 -5.404 1.00 0.00 H HETATM 118 H42 UNL 1 7.005 0.845 -4.553 1.00 0.00 H HETATM 119 H43 UNL 1 2.963 0.353 -3.794 1.00 0.00 H HETATM 120 H44 UNL 1 3.915 -0.109 -6.841 1.00 0.00 H HETATM 121 H45 UNL 1 1.505 0.229 -5.138 1.00 0.00 H HETATM 122 H46 UNL 1 0.638 -1.195 -9.007 1.00 0.00 H HETATM 123 H47 UNL 1 1.743 0.262 -9.306 1.00 0.00 H HETATM 124 H48 UNL 1 2.340 -1.267 -8.592 1.00 0.00 H HETATM 125 H49 UNL 1 -0.159 0.349 -5.897 1.00 0.00 H HETATM 126 H50 UNL 1 -1.541 -0.274 -8.722 1.00 0.00 H HETATM 127 H51 UNL 1 -1.955 0.366 -5.914 1.00 0.00 H HETATM 128 H52 UNL 1 -4.360 0.295 -7.920 1.00 0.00 H HETATM 129 H53 UNL 1 -3.155 0.367 -4.227 1.00 0.00 H HETATM 130 H54 UNL 1 -2.494 1.788 -5.257 1.00 0.00 H HETATM 131 H55 UNL 1 -3.826 2.034 -4.211 1.00 0.00 H HETATM 132 H56 UNL 1 -6.365 1.673 -6.646 1.00 0.00 H HETATM 133 H57 UNL 1 -5.349 1.551 -3.852 1.00 0.00 H HETATM 134 H58 UNL 1 -8.052 2.741 -4.879 1.00 0.00 H HETATM 135 H59 UNL 1 -5.381 2.625 -2.374 1.00 0.00 H HETATM 136 H60 UNL 1 -6.450 2.675 -1.003 1.00 0.00 H HETATM 137 H61 UNL 1 -6.340 1.113 -1.888 1.00 0.00 H HETATM 138 H62 UNL 1 -8.770 4.437 -3.073 1.00 0.00 H HETATM 139 H63 UNL 1 -8.054 3.030 -0.494 1.00 0.00 H HETATM 140 H64 UNL 1 -8.804 3.639 2.753 1.00 0.00 H HETATM 141 H65 UNL 1 -9.442 2.557 1.418 1.00 0.00 H HETATM 142 H66 UNL 1 -7.729 3.171 1.447 1.00 0.00 H HETATM 143 H67 UNL 1 -9.546 5.567 2.909 1.00 0.00 H HETATM 144 H68 UNL 1 -10.614 6.203 1.629 1.00 0.00 H HETATM 145 H69 UNL 1 -8.557 7.728 2.033 1.00 0.00 H HETATM 146 H70 UNL 1 -5.668 4.242 0.936 1.00 0.00 H HETATM 147 H71 UNL 1 -5.847 4.070 2.676 1.00 0.00 H HETATM 148 H72 UNL 1 -3.581 5.139 3.030 1.00 0.00 H HETATM 149 H73 UNL 1 -3.380 5.078 1.251 1.00 0.00 H HETATM 150 H74 UNL 1 -4.207 2.725 3.011 1.00 0.00 H HETATM 151 H75 UNL 1 -3.975 2.704 1.238 1.00 0.00 H HETATM 152 H76 UNL 1 -1.600 3.390 3.095 1.00 0.00 H HETATM 153 H77 UNL 1 -1.629 2.925 1.335 1.00 0.00 H HETATM 154 H78 UNL 1 -2.495 1.217 3.677 1.00 0.00 H HETATM 155 H79 UNL 1 -0.957 1.149 2.766 1.00 0.00 H HETATM 156 H80 UNL 1 -2.002 0.463 0.762 1.00 0.00 H HETATM 157 H81 UNL 1 -3.637 0.749 1.430 1.00 0.00 H HETATM 158 H82 UNL 1 -3.224 -1.617 1.472 1.00 0.00 H HETATM 159 H83 UNL 1 -3.425 -0.925 3.105 1.00 0.00 H HETATM 160 H84 UNL 1 -1.678 -2.537 3.317 1.00 0.00 H HETATM 161 H85 UNL 1 -0.842 -0.985 3.317 1.00 0.00 H HETATM 162 H86 UNL 1 -0.404 -1.294 0.855 1.00 0.00 H HETATM 163 H87 UNL 1 0.411 -2.493 1.920 1.00 0.00 H HETATM 164 H88 UNL 1 -2.030 -2.726 0.117 1.00 0.00 H HETATM 165 H89 UNL 1 -1.667 -4.004 1.414 1.00 0.00 H HETATM 166 H90 UNL 1 -0.040 -3.015 -1.025 1.00 0.00 H HETATM 167 H91 UNL 1 0.682 -4.080 0.215 1.00 0.00 H HETATM 168 H92 UNL 1 -1.791 -4.521 -1.546 1.00 0.00 H HETATM 169 H93 UNL 1 -1.314 -5.628 -0.188 1.00 0.00 H HETATM 170 H94 UNL 1 0.845 -6.108 -1.369 1.00 0.00 H HETATM 171 H95 UNL 1 -0.574 -6.452 -2.411 1.00 0.00 H HETATM 172 H96 UNL 1 1.098 -3.893 -2.603 1.00 0.00 H HETATM 173 H97 UNL 1 -0.333 -4.430 -3.645 1.00 0.00 H HETATM 174 H98 UNL 1 1.163 -5.552 -4.966 1.00 0.00 H HETATM 175 H99 UNL 1 2.507 -5.076 -3.869 1.00 0.00 H HETATM 176 HA0 UNL 1 1.523 -6.569 -3.518 1.00 0.00 H HETATM 177 HA1 UNL 1 -9.126 8.189 -0.044 1.00 0.00 H HETATM 178 HA2 UNL 1 -7.707 7.179 -0.504 1.00 0.00 H HETATM 179 HA3 UNL 1 -11.230 7.432 -0.144 1.00 0.00 H HETATM 180 HA4 UNL 1 -11.653 5.626 -0.341 1.00 0.00 H HETATM 181 HA5 UNL 1 -11.439 6.698 -1.707 1.00 0.00 H HETATM 182 HA6 UNL 1 -9.927 6.240 -2.940 1.00 0.00 H HETATM 183 HA7 UNL 1 -9.190 7.728 -2.232 1.00 0.00 H HETATM 184 HA8 UNL 1 -8.126 6.312 -2.360 1.00 0.00 H HETATM 185 HA9 UNL 1 3.512 -1.061 0.696 1.00 0.00 H HETATM 186 HB0 UNL 1 2.890 -0.037 -0.569 1.00 0.00 H HETATM 187 HB1 UNL 1 4.396 -1.077 -0.876 1.00 0.00 H HETATM 188 HB2 UNL 1 2.765 1.353 1.070 1.00 0.00 H HETATM 189 HB3 UNL 1 4.009 2.677 0.805 1.00 0.00 H HETATM 190 HB4 UNL 1 4.023 1.635 2.252 1.00 0.00 H HETATM 191 HB5 UNL 1 4.742 -0.749 2.080 1.00 0.00 H HETATM 192 HB6 UNL 1 6.083 -0.889 0.916 1.00 0.00 H CONECT 1 2 77 78 79 CONECT 2 3 80 81 CONECT 3 4 82 83 CONECT 4 5 84 85 CONECT 5 6 86 87 CONECT 6 7 88 89 CONECT 7 8 90 91 CONECT 8 9 92 93 CONECT 9 10 94 95 CONECT 10 11 96 97 CONECT 11 12 98 99 CONECT 12 13 100 101 CONECT 13 14 102 103 CONECT 14 15 104 105 CONECT 15 16 106 107 CONECT 16 17 17 18 CONECT 18 19 CONECT 19 20 76 108 CONECT 20 21 109 110 CONECT 21 22 23 23 CONECT 22 111 112 113 CONECT 23 24 73 CONECT 24 25 25 114 CONECT 25 26 115 CONECT 26 27 28 28 CONECT 27 116 117 118 CONECT 28 29 119 CONECT 29 30 30 120 CONECT 30 31 121 CONECT 31 32 33 33 CONECT 32 122 123 124 CONECT 33 34 125 CONECT 34 35 35 126 CONECT 35 36 127 CONECT 36 37 37 128 CONECT 37 38 39 CONECT 38 129 130 131 CONECT 39 40 40 132 CONECT 40 41 133 CONECT 41 42 42 134 CONECT 42 43 44 CONECT 43 135 136 137 CONECT 44 45 45 138 CONECT 45 46 139 CONECT 46 47 47 70 CONECT 47 48 49 CONECT 48 140 141 142 CONECT 49 50 143 144 CONECT 50 51 69 145 CONECT 51 52 CONECT 52 53 53 54 CONECT 54 55 146 147 CONECT 55 56 148 149 CONECT 56 57 150 151 CONECT 57 58 152 153 CONECT 58 59 154 155 CONECT 59 60 156 157 CONECT 60 61 158 159 CONECT 61 62 160 161 CONECT 62 63 162 163 CONECT 63 64 164 165 CONECT 64 65 166 167 CONECT 65 66 168 169 CONECT 66 67 170 171 CONECT 67 68 172 173 CONECT 68 174 175 176 CONECT 69 70 177 178 CONECT 70 71 72 CONECT 71 179 180 181 CONECT 72 182 183 184 CONECT 73 74 75 76 CONECT 74 185 186 187 CONECT 75 188 189 190 CONECT 76 191 192 END SMILES for HMDB0304724 (Piceid (cis-) )CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1 INCHI for HMDB0304724 (Piceid (cis-) )InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1 3D Structure for HMDB0304724 (Piceid (cis-) ) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C72H116O4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1045.716 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1044.887362215 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | zeaxanthin dipalmitate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XACHQDDXHDTRLX-XLVVAOPESA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Tetraterpenoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Xanthophylls | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic homomonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | Source
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB097339 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00003783 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 4444662 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | C08609 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 5281250 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | rw1416261 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
