Showing metabocard for Cedrene-beta (HMDB0304654)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-24 11:25:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-24 11:25:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0304654 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cedrene-beta | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,4R,5S,6S)-2-({[(2S,3R,4S,5S,6R)-3-{[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-{[(2R,3S,4E)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}methyl)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. Based on a literature review very few articles have been published on (2R,4R,5S,6S)-2-({[(2S,3R,4S,5S,6R)-3-{[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-{[(2R,3S,4E)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}methyl)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0304654 (Cedrene-beta)
Mrv1652308041623132D
121124 0 0 1 0 999 V2000
7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0429 10.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2928 11.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6072 12.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8554 10.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.7197 7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4803 11.0440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8894 12.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5762 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1473 8.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1473 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2907 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9500 11.6760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1473 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7019 13.0832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5762 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8618 14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8618 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5762 9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7184 10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1473 9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4328 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2322 12.4512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7184 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1473 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5762 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4328 10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1052 12.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1375 11.5327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7948 12.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3857 10.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1981 10.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3591 13.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9840 13.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9177 12.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8231 13.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0446 12.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6678 10.9007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4197 12.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7625 11.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1716 13.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5143 13.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
7 5 1 0 0 0 0
8 6 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
18 16 1 0 0 0 0
19 17 1 0 0 0 0
20 19 1 0 0 0 0
21 18 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 2 0 0 0 0
34 32 1 0 0 0 0
42 3 1 4 0 0 0
43 4 1 4 0 0 0
44 40 1 0 0 0 0
45 33 1 0 0 0 0
45 44 1 0 0 0 0
46 35 1 0 0 0 0
47 36 1 0 0 0 0
48 37 1 6 0 0 0
49 38 1 1 0 0 0
50 39 1 6 0 0 0
51 34 1 0 0 0 0
52 46 1 0 0 0 0
54 47 1 0 0 0 0
55 48 1 0 0 0 0
56 53 1 0 0 0 0
56 55 1 0 0 0 0
58 57 1 0 0 0 0
60 49 1 0 0 0 0
60 57 1 0 0 0 0
61 50 1 0 0 0 0
62 52 1 0 0 0 0
62 54 1 1 0 0 0
63 59 1 0 0 0 0
63 61 1 0 0 0 0
64 53 1 0 0 0 0
65 58 1 0 0 0 0
66 59 1 0 0 0 0
68 35 1 0 0 0 0
68 41 1 1 0 0 0
68 67 1 6 0 0 0
69 42 2 0 0 0 0
52 69 1 1 0 0 0
70 43 2 0 0 0 0
53 70 1 1 0 0 0
44 71 1 1 0 0 0
71 51 2 0 0 0 0
72 36 1 0 0 0 0
73 37 1 0 0 0 0
74 38 1 0 0 0 0
75 39 1 0 0 0 0
76 42 1 0 0 0 0
77 43 1 0 0 0 0
45 78 1 6 0 0 0
46 79 1 1 0 0 0
47 80 1 1 0 0 0
51 81 1 4 0 0 0
54 82 1 6 0 0 0
55 83 1 6 0 0 0
56 84 1 1 0 0 0
57 85 1 1 0 0 0
58 86 1 6 0 0 0
59 87 1 1 0 0 0
88 67 2 0 0 0 0
89 67 1 0 0 0 0
90 40 1 0 0 0 0
65 90 1 6 0 0 0
91 41 1 0 0 0 0
63 91 1 1 0 0 0
92 48 1 0 0 0 0
92 64 1 0 0 0 0
93 49 1 0 0 0 0
93 65 1 0 0 0 0
94 50 1 0 0 0 0
94 66 1 0 0 0 0
60 95 1 1 0 0 0
66 95 1 6 0 0 0
61 96 1 6 0 0 0
64 96 1 6 0 0 0
97 62 1 0 0 0 0
97 68 1 0 0 0 0
98 31 1 0 0 0 0
99 33 1 0 0 0 0
44100 1 1 0 0 0
45101 1 6 0 0 0
46102 1 6 0 0 0
47103 1 1 0 0 0
48104 1 1 0 0 0
49105 1 6 0 0 0
50106 1 1 0 0 0
52107 1 1 0 0 0
53108 1 6 0 0 0
54109 1 1 0 0 0
55110 1 1 0 0 0
56111 1 1 0 0 0
57112 1 6 0 0 0
58113 1 1 0 0 0
59114 1 6 0 0 0
60115 1 1 0 0 0
61116 1 1 0 0 0
62117 1 6 0 0 0
63118 1 1 0 0 0
64119 1 1 0 0 0
65120 1 1 0 0 0
66121 1 1 0 0 0
M END
3D MOL for HMDB0304654 (Cedrene-beta)HMDB0304654
RDKit 3D
Cedrene-beta
220223 0 0 0 0 0 0 0 0999 V2000
1.1503 -1.5028 -10.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 -1.7142 -9.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 -0.3454 -9.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2930 -0.4641 -9.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8857 0.9317 -8.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 0.9156 -8.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4158 0.3968 -7.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6544 1.1569 -5.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 2.5729 -5.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4908 3.4644 -4.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 3.5809 -5.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 4.5470 -4.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0547 4.6987 -4.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4436 5.7277 -3.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 5.5613 -2.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5199 6.7337 -1.2908 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4860 7.8555 -2.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7491 6.7373 -0.4847 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8685 8.0665 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9123 8.3984 1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 7.6229 2.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0058 7.6083 1.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 7.1815 2.9037 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 6.7726 2.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8241 7.8830 1.9640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 6.2330 3.7349 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7117 5.3893 4.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2812 4.0788 4.4998 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0022 3.5637 5.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1500 2.2083 5.7705 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8629 1.4196 6.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6821 0.0280 6.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 1.5817 4.4493 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8109 0.2541 4.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1629 0.0288 4.9488 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2560 -0.4040 6.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 -1.1770 6.5298 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3644 -1.4800 8.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 -0.3078 8.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 -2.5493 5.8799 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1547 -3.1987 6.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 -2.3796 4.4966 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1942 -2.6647 4.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 -0.9612 3.9927 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1975 -0.6976 3.8510 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 -1.3683 3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5374 -0.6271 3.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2549 -2.7270 3.5396 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 1.9821 3.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9157 1.0652 2.5739 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7510 1.3167 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 0.4302 0.2729 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1561 1.0117 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0998 1.3407 -1.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 1.1408 -1.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9503 -0.9861 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 -1.5041 -1.1220 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0682 -2.7648 -1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0258 -1.4933 -1.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4913 -1.5206 -2.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -2.5772 -3.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9943 -2.5213 -4.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0884 -3.8026 -2.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 -0.3355 -0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7680 -0.7744 0.5577 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3652 0.4251 1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8499 -1.5274 -0.1355 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4819 -2.7415 -0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8944 -1.8499 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9789 -2.5084 0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7960 0.4047 0.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 3.1130 3.7878 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8650 3.6131 2.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 7.1386 4.5138 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0368 6.4056 5.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 8.1614 3.5270 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9773 9.3946 3.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 5.6486 0.4346 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7237 4.6913 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 4.7416 -0.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8541 3.6309 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 2.2076 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7450 1.6535 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7706 0.1508 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 -0.5575 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7020 -2.0767 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 -2.7583 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4986 -4.2596 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1041 -4.8015 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 -6.2799 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 -6.6751 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 -8.1165 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1243 -8.5167 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -9.9670 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6710 -10.4615 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7915 -11.9009 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 -12.1273 2.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 -0.4164 -10.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 -2.0735 -9.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 -1.8943 -11.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6666 8.2764 3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
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97220 1 0
M END
3D SDF for HMDB0304654 (Cedrene-beta)
Mrv1652308041623132D
121124 0 0 1 0 999 V2000
7.1447 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4354 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0429 10.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.7210 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.0065 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2920 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1460 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8605 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5775 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8631 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4341 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2928 11.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6072 12.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 11.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2894 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8554 10.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.7197 7.0125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4803 11.0440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8894 12.9400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5762 13.2000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1473 8.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1473 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.2907 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9500 11.6760 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1473 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7019 13.0832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5762 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.8618 14.4375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8618 9.4875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5762 9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7184 10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1473 9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4328 11.9625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2322 12.4512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.7184 11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1473 13.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5762 8.2500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4328 10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1052 12.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5749 11.9625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1375 11.5327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 14.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 5.7750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.7948 12.0214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3857 10.1255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1981 10.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3591 13.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9840 13.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9177 12.4512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8231 13.3697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 11.9625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0446 12.5945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
22.1486 7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.0052 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.7197 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6678 10.9007 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4197 12.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7625 11.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1716 13.7152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 14.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1473 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5762 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0039 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8618 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 12.3750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5143 13.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.4328 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2907 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7184 9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
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24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 24 1 0 0 0 0
27 25 1 0 0 0 0
28 26 1 0 0 0 0
29 27 1 0 0 0 0
30 28 1 0 0 0 0
31 29 1 0 0 0 0
32 30 1 0 0 0 0
33 31 2 0 0 0 0
34 32 1 0 0 0 0
42 3 1 4 0 0 0
43 4 1 4 0 0 0
44 40 1 0 0 0 0
45 33 1 0 0 0 0
45 44 1 0 0 0 0
46 35 1 0 0 0 0
47 36 1 0 0 0 0
48 37 1 6 0 0 0
49 38 1 1 0 0 0
50 39 1 6 0 0 0
51 34 1 0 0 0 0
52 46 1 0 0 0 0
54 47 1 0 0 0 0
55 48 1 0 0 0 0
56 53 1 0 0 0 0
56 55 1 0 0 0 0
58 57 1 0 0 0 0
60 49 1 0 0 0 0
60 57 1 0 0 0 0
61 50 1 0 0 0 0
62 52 1 0 0 0 0
62 54 1 1 0 0 0
63 59 1 0 0 0 0
63 61 1 0 0 0 0
64 53 1 0 0 0 0
65 58 1 0 0 0 0
66 59 1 0 0 0 0
68 35 1 0 0 0 0
68 41 1 1 0 0 0
68 67 1 6 0 0 0
69 42 2 0 0 0 0
52 69 1 1 0 0 0
70 43 2 0 0 0 0
53 70 1 1 0 0 0
44 71 1 1 0 0 0
71 51 2 0 0 0 0
72 36 1 0 0 0 0
73 37 1 0 0 0 0
74 38 1 0 0 0 0
75 39 1 0 0 0 0
76 42 1 0 0 0 0
77 43 1 0 0 0 0
45 78 1 6 0 0 0
46 79 1 1 0 0 0
47 80 1 1 0 0 0
51 81 1 4 0 0 0
54 82 1 6 0 0 0
55 83 1 6 0 0 0
56 84 1 1 0 0 0
57 85 1 1 0 0 0
58 86 1 6 0 0 0
59 87 1 1 0 0 0
88 67 2 0 0 0 0
89 67 1 0 0 0 0
90 40 1 0 0 0 0
65 90 1 6 0 0 0
91 41 1 0 0 0 0
63 91 1 1 0 0 0
92 48 1 0 0 0 0
92 64 1 0 0 0 0
93 49 1 0 0 0 0
93 65 1 0 0 0 0
94 50 1 0 0 0 0
94 66 1 0 0 0 0
60 95 1 1 0 0 0
66 95 1 6 0 0 0
61 96 1 6 0 0 0
64 96 1 6 0 0 0
97 62 1 0 0 0 0
97 68 1 0 0 0 0
98 31 1 0 0 0 0
99 33 1 0 0 0 0
44100 1 1 0 0 0
45101 1 6 0 0 0
46102 1 6 0 0 0
47103 1 1 0 0 0
48104 1 1 0 0 0
49105 1 6 0 0 0
50106 1 1 0 0 0
52107 1 1 0 0 0
53108 1 6 0 0 0
54109 1 1 0 0 0
55110 1 1 0 0 0
56111 1 1 0 0 0
57112 1 6 0 0 0
58113 1 1 0 0 0
59114 1 6 0 0 0
60115 1 1 0 0 0
61116 1 1 0 0 0
62117 1 6 0 0 0
63118 1 1 0 0 0
64119 1 1 0 0 0
65120 1 1 0 0 0
66121 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0304654
> <DATABASE_NAME>
hmdb
> <SMILES>
[H]\C(CCCCCCCCCCCCC)=C(\[H])[C@]([H])(O)[C@@]([H])(CO[C@]1([H])O[C@@]([H])(CO)[C@]([H])(O[C@@]2([H])O[C@@]([H])(CO)[C@@]([H])(O[C@@]3([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]3([H])N=C(C)O)[C@@]([H])(OC[C@]3(C[C@@]([H])(O)[C@]([H])(N=C(C)O)[C@]([H])(O3)[C@@]([H])(O)[C@@]([H])(O)CO)C(O)=O)[C@]2([H])O)[C@@]([H])(O)[C@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C68H123N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-51(81)71-44(45(78)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-90-65-58(86)57(85)60(49(38-74)93-65)95-66-59(87)63(61(50(39-75)94-66)96-64-53(70-43(4)77)56(84)55(83)48(37-73)92-64)91-41-68(67(88)89)35-46(79)52(69-42(3)76)62(97-68)54(82)47(80)36-72/h31,33,44-50,52-66,72-75,78-80,82-87H,5-30,32,34-41H2,1-4H3,(H,69,76)(H,70,77)(H,71,81)(H,88,89)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64-,65-,66-,68-/m1/s1
> <INCHI_KEY>
USMMPBVNWHAJBE-YMEOXFOQSA-N
> <FORMULA>
C68H123N3O26
> <MOLECULAR_WEIGHT>
1398.727
> <EXACT_MASS>
1397.839481093
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
220
> <JCHEM_AVERAGE_POLARIZABILITY>
155.083164921271
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4R,5S,6S)-2-({[(2S,3R,4S,5S,6R)-3-{[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-{[(2R,3S,4E)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}methyl)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
> <ALOGPS_LOGP>
3.36
> <JCHEM_LOGP>
5.0232554063783486
> <ALOGPS_LOGS>
-4.66
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
5.203101686007762
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3414237883375657
> <JCHEM_PKA_STRONGEST_BASIC>
2.6127317465011175
> <JCHEM_POLAR_SURFACE_AREA>
471.9000000000002
> <JCHEM_REFRACTIVITY>
350.28349999999966
> <JCHEM_ROTATABLE_BOND_COUNT>
50
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
GM2 (ganglioside)
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0304654 (Cedrene-beta)HMDB0304654
RDKit 3D
Cedrene-beta
220223 0 0 0 0 0 0 0 0999 V2000
1.1503 -1.5028 -10.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2175 -1.7142 -9.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 -0.3454 -9.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2930 -0.4641 -9.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8857 0.9317 -8.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 0.9156 -8.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4158 0.3968 -7.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6544 1.1569 -5.9943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 2.5729 -5.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4908 3.4644 -4.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 3.5809 -5.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4505 4.5470 -4.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0547 4.6987 -4.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4436 5.7277 -3.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 5.5613 -2.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5199 6.7337 -1.2908 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4860 7.8555 -2.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7491 6.7373 -0.4847 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8685 8.0665 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9123 8.3984 1.1283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 7.6229 2.1120 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0058 7.6083 1.8634 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 7.1815 2.9037 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1434 6.7726 2.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8241 7.8830 1.9640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0201 6.2330 3.7349 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7117 5.3893 4.5302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2812 4.0788 4.4998 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0022 3.5637 5.7370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1500 2.2083 5.7705 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8629 1.4196 6.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6821 0.0280 6.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5874 1.5817 4.4493 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8109 0.2541 4.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1629 0.0288 4.9488 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2560 -0.4040 6.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3311 -1.1770 6.5298 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3644 -1.4800 8.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4426 -0.3078 8.7870 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1344 -2.5493 5.8799 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1547 -3.1987 6.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 -2.3796 4.4966 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1942 -2.6647 4.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8100 -0.9612 3.9927 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1975 -0.6976 3.8510 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2216 -1.3683 3.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5374 -0.6271 3.5791 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2549 -2.7270 3.5396 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2067 1.9821 3.3001 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9157 1.0652 2.5739 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7510 1.3167 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 0.4302 0.2729 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1561 1.0117 -1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0998 1.3407 -1.8060 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 1.1408 -1.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9503 -0.9861 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5146 -1.5041 -1.1220 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0682 -2.7648 -1.4122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0258 -1.4933 -1.0125 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4913 -1.5206 -2.4066 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 -2.5772 -3.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9943 -2.5213 -4.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0884 -3.8026 -2.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 -0.3355 -0.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7680 -0.7744 0.5577 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3652 0.4251 1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8499 -1.5274 -0.1355 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4819 -2.7415 -0.6625 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8944 -1.8499 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9789 -2.5084 0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7960 0.4047 0.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1877 3.1130 3.7878 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8650 3.6131 2.7096 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 7.1386 4.5138 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0368 6.4056 5.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 8.1614 3.5270 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9773 9.3946 3.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8778 5.6486 0.4346 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7237 4.6913 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 4.7416 -0.6747 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8541 3.6309 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 2.2076 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7450 1.6535 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7706 0.1508 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 -0.5575 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7020 -2.0767 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3863 -2.7583 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4986 -4.2596 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1041 -4.8015 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 -6.2799 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4689 -6.6751 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 -8.1165 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1243 -8.5167 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 -9.9670 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6710 -10.4615 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7915 -11.9009 1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 -12.1273 2.7789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4493 -0.4164 -10.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 -2.0735 -9.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1595 -1.8943 -11.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8490 -2.3835 -10.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 -2.0940 -8.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9432 0.0684 -10.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2517 0.2911 -8.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8913 -1.1422 -9.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 -0.9228 -8.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2124 1.6394 -8.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9458 1.2690 -10.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8638 0.2156 -9.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7488 1.9022 -8.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1697 -0.6923 -7.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5149 0.4186 -6.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9297 0.6791 -5.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5704 1.0315 -6.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0908 2.9936 -7.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2231 2.5432 -5.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8890 4.5004 -5.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7877 3.1711 -3.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5169 2.5811 -5.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7789 3.9885 -6.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9244 5.5409 -4.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 4.2891 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4973 3.7246 -3.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3078 4.9575 -5.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0105 6.7451 -3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 4.5851 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6228 6.7571 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7923 8.5073 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 6.7337 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8725 7.9947 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0033 8.8789 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8751 6.6505 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 8.1087 3.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0311 6.0727 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7495 6.3858 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6883 8.6696 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7299 5.5666 3.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6800 4.0994 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1157 2.0807 6.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7170 1.5854 7.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9209 1.6942 6.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 -0.3242 5.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6431 2.0482 4.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 0.9600 4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2426 -0.6693 6.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2447 -2.1533 8.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4431 -2.0636 8.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5271 -0.1829 9.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 -3.1653 5.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2545 -2.9776 6.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 -3.0946 3.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0792 -3.6263 4.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2810 -0.8749 3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4057 0.3560 3.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2720 -1.2643 3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9316 -0.4698 4.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9268 -3.1364 2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 2.5968 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0715 2.3634 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3634 1.2170 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7822 0.4979 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 -0.8948 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3192 -1.6010 1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 -0.8209 -1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3715 -2.7412 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2914 -2.4697 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0436 -3.5377 -4.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0618 -2.1536 -4.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3610 -1.8982 -5.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 -4.4543 -3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0793 0.3489 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 -1.3367 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6111 1.0455 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3774 -0.9040 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9138 -2.9424 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4025 -2.4610 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2376 -0.9200 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6479 -2.6340 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9272 2.6833 4.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 3.2351 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4408 7.6415 5.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5542 5.9124 4.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6666 8.2764 3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 9.5969 4.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2763 4.5493 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7669 3.8551 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 3.8237 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7371 1.9235 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 1.6493 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7660 2.0061 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4264 1.9793 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1941 -0.1195 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5313 -0.1890 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9798 -0.3307 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -0.2854 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1379 -2.2057 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3985 -2.4166 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9108 -2.6036 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 -2.3674 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 -4.7521 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8591 -4.3684 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4480 -4.1924 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 -4.6728 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -6.3982 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 -6.8964 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0253 -6.0480 1.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 -6.3986 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4224 -8.2311 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0475 -8.8089 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8029 -7.8925 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4728 -8.4625 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5790 -10.5665 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9036 -10.0328 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0810 -10.3511 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2962 -9.8457 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8500 -12.2023 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1780 -12.5703 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4670 -13.2106 3.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2903 -11.8615 2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0338 -11.5998 3.4791 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 2 0
15 16 1 0
16 17 1 0
16 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
37 40 1 0
40 41 1 0
40 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 2 3
46 47 1 0
46 48 1 0
33 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 6
53 54 2 0
53 55 1 0
52 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
60 61 2 3
61 62 1 0
61 63 1 0
59 64 1 0
64 65 1 0
65 66 1 0
65 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
64 71 1 0
49 72 1 0
72 73 1 0
26 74 1 0
74 75 1 0
74 76 1 0
76 77 1 0
18 78 1 0
78 79 2 3
79 80 1 0
79 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
85 86 1 0
86 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
96 97 1 0
76 21 1 0
72 28 1 0
44 35 1 0
71 52 1 0
1 98 1 0
1 99 1 0
1100 1 0
2101 1 0
2102 1 0
3103 1 0
3104 1 0
4105 1 0
4106 1 0
5107 1 0
5108 1 0
6109 1 0
6110 1 0
7111 1 0
7112 1 0
8113 1 0
8114 1 0
9115 1 0
9116 1 0
10117 1 0
10118 1 0
11119 1 0
11120 1 0
12121 1 0
12122 1 0
13123 1 0
13124 1 0
14125 1 0
15126 1 0
16127 1 1
17128 1 0
18129 1 6
19130 1 0
19131 1 0
21132 1 1
23133 1 1
24134 1 0
24135 1 0
25136 1 0
26137 1 6
28138 1 6
30139 1 1
31140 1 0
31141 1 0
32142 1 0
33143 1 6
35144 1 1
37145 1 6
38146 1 0
38147 1 0
39148 1 0
40149 1 6
41150 1 0
42151 1 6
43152 1 0
44153 1 6
47154 1 0
47155 1 0
47156 1 0
48157 1 0
49158 1 6
51159 1 0
51160 1 0
55161 1 0
56162 1 0
56163 1 0
57164 1 6
58165 1 0
59166 1 1
62167 1 0
62168 1 0
62169 1 0
63170 1 0
64171 1 6
65172 1 1
66173 1 0
67174 1 6
68175 1 0
69176 1 0
69177 1 0
70178 1 0
72179 1 1
73180 1 0
74181 1 1
75182 1 0
76183 1 1
77184 1 0
80185 1 0
81186 1 0
81187 1 0
82188 1 0
82189 1 0
83190 1 0
83191 1 0
84192 1 0
84193 1 0
85194 1 0
85195 1 0
86196 1 0
86197 1 0
87198 1 0
87199 1 0
88200 1 0
88201 1 0
89202 1 0
89203 1 0
90204 1 0
90205 1 0
91206 1 0
91207 1 0
92208 1 0
92209 1 0
93210 1 0
93211 1 0
94212 1 0
94213 1 0
95214 1 0
95215 1 0
96216 1 0
96217 1 0
97218 1 0
97219 1 0
97220 1 0
M END
PDB for HMDB0304654 (Cedrene-beta)HEADER PROTEIN 04-AUG-16 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-AUG-16 0 HETATM 1 C UNK 0 13.337 10.780 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 49.346 -3.850 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.747 19.813 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 29.341 29.260 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 14.670 10.010 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 48.012 -3.080 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 16.004 10.780 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 48.012 -1.540 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 17.338 10.010 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 46.679 -0.770 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 18.672 10.780 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 46.679 0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 20.005 10.010 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 45.345 1.540 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 21.339 10.780 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 45.345 3.080 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 22.673 10.010 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 44.011 3.850 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 24.006 10.780 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 25.340 10.010 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 44.011 5.390 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 26.674 10.780 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 42.678 6.160 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 28.007 10.010 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 42.678 7.700 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 29.341 10.780 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 41.344 8.470 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 30.675 10.010 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 41.344 10.010 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 32.008 10.780 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 40.010 10.780 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 33.342 10.010 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 40.010 12.320 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 34.676 10.780 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 24.813 20.883 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 19.800 22.707 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 36.009 23.870 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 30.675 14.630 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 33.342 22.330 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 36.009 13.090 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 26.674 21.560 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 20.263 20.081 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 30.675 28.490 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 37.343 12.320 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 38.677 13.090 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 23.297 20.615 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 20.327 24.155 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 34.676 24.640 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 32.008 15.400 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 32.008 21.560 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 36.009 10.010 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 22.307 21.795 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 32.008 26.180 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 21.844 24.422 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 34.676 26.180 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 33.342 26.950 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 33.342 17.710 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 34.676 16.940 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 29.341 20.020 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 32.008 16.940 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 30.675 22.330 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 22.833 23.242 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 29.341 21.560 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 32.008 24.640 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 34.676 15.400 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 30.675 19.250 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 26.330 23.510 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 25.340 22.330 0.000 0.00 0.00 C+0 HETATM 69 N UNK 0 20.790 21.528 0.000 0.00 0.00 N+0 HETATM 70 N UNK 0 30.675 26.950 0.000 0.00 0.00 N+0 HETATM 71 N UNK 0 37.343 10.780 0.000 0.00 0.00 N+0 HETATM 72 O UNK 0 18.284 22.440 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 37.343 24.640 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 30.675 13.090 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 34.676 21.560 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 21.253 18.901 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 32.008 29.260 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 38.677 14.630 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 22.770 19.168 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 19.337 25.334 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 36.009 8.470 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 22.370 25.869 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 36.009 26.950 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 33.342 28.490 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 33.342 19.250 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 36.009 17.710 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 28.007 19.250 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 27.846 23.242 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 25.803 24.957 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 36.009 14.630 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 28.007 22.330 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 33.342 23.870 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 33.342 14.630 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 32.008 20.020 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 30.675 17.710 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 30.675 23.870 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 24.350 23.510 0.000 0.00 0.00 O+0 HETATM 98 H UNK 0 38.677 10.010 0.000 0.00 0.00 H+0 HETATM 99 H UNK 0 41.344 13.090 0.000 0.00 0.00 H+0 HETATM 100 H UNK 0 37.343 13.860 0.000 0.00 0.00 H+0 HETATM 101 H UNK 0 38.677 11.550 0.000 0.00 0.00 H+0 HETATM 102 H UNK 0 21.780 20.348 0.000 0.00 0.00 H+0 HETATM 103 H UNK 0 21.317 22.975 0.000 0.00 0.00 H+0 HETATM 104 H UNK 0 36.009 25.410 0.000 0.00 0.00 H+0 HETATM 105 H UNK 0 30.675 16.170 0.000 0.00 0.00 H+0 HETATM 106 H UNK 0 32.008 23.100 0.000 0.00 0.00 H+0 HETATM 107 H UNK 0 23.823 22.063 0.000 0.00 0.00 H+0 HETATM 108 H UNK 0 32.008 27.720 0.000 0.00 0.00 H+0 HETATM 109 H UNK 0 20.854 25.602 0.000 0.00 0.00 H+0 HETATM 110 H UNK 0 34.676 27.720 0.000 0.00 0.00 H+0 HETATM 111 H UNK 0 33.342 25.410 0.000 0.00 0.00 H+0 HETATM 112 H UNK 0 32.008 18.480 0.000 0.00 0.00 H+0 HETATM 113 H UNK 0 34.676 18.480 0.000 0.00 0.00 H+0 HETATM 114 H UNK 0 28.007 20.790 0.000 0.00 0.00 H+0 HETATM 115 H UNK 0 33.342 16.170 0.000 0.00 0.00 H+0 HETATM 116 H UNK 0 29.341 23.100 0.000 0.00 0.00 H+0 HETATM 117 H UNK 0 23.360 24.689 0.000 0.00 0.00 H+0 HETATM 118 H UNK 0 30.675 20.790 0.000 0.00 0.00 H+0 HETATM 119 H UNK 0 30.675 25.410 0.000 0.00 0.00 H+0 HETATM 120 H UNK 0 36.009 16.170 0.000 0.00 0.00 H+0 HETATM 121 H UNK 0 29.341 18.480 0.000 0.00 0.00 H+0 CONECT 1 5 CONECT 2 6 CONECT 3 42 CONECT 4 43 CONECT 5 1 7 CONECT 6 2 8 CONECT 7 5 9 CONECT 8 6 10 CONECT 9 7 11 CONECT 10 8 12 CONECT 11 9 13 CONECT 12 10 14 CONECT 13 11 15 CONECT 14 12 16 CONECT 15 13 17 CONECT 16 14 18 CONECT 17 15 19 CONECT 18 16 21 CONECT 19 17 20 CONECT 20 19 22 CONECT 21 18 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 98 CONECT 32 30 34 CONECT 33 31 45 99 CONECT 34 32 51 CONECT 35 46 68 CONECT 36 47 72 CONECT 37 48 73 CONECT 38 49 74 CONECT 39 50 75 CONECT 40 44 90 CONECT 41 68 91 CONECT 42 3 69 76 CONECT 43 4 70 77 CONECT 44 40 45 71 100 CONECT 45 33 44 78 101 CONECT 46 35 52 79 102 CONECT 47 36 54 80 103 CONECT 48 37 55 92 104 CONECT 49 38 60 93 105 CONECT 50 39 61 94 106 CONECT 51 34 71 81 CONECT 52 46 62 69 107 CONECT 53 56 64 70 108 CONECT 54 47 62 82 109 CONECT 55 48 56 83 110 CONECT 56 53 55 84 111 CONECT 57 58 60 85 112 CONECT 58 57 65 86 113 CONECT 59 63 66 87 114 CONECT 60 49 57 95 115 CONECT 61 50 63 96 116 CONECT 62 52 54 97 117 CONECT 63 59 61 91 118 CONECT 64 53 92 96 119 CONECT 65 58 90 93 120 CONECT 66 59 94 95 121 CONECT 67 68 88 89 CONECT 68 35 41 67 97 CONECT 69 42 52 CONECT 70 43 53 CONECT 71 44 51 CONECT 72 36 CONECT 73 37 CONECT 74 38 CONECT 75 39 CONECT 76 42 CONECT 77 43 CONECT 78 45 CONECT 79 46 CONECT 80 47 CONECT 81 51 CONECT 82 54 CONECT 83 55 CONECT 84 56 CONECT 85 57 CONECT 86 58 CONECT 87 59 CONECT 88 67 CONECT 89 67 CONECT 90 40 65 CONECT 91 41 63 CONECT 92 48 64 CONECT 93 49 65 CONECT 94 50 66 CONECT 95 60 66 CONECT 96 61 64 CONECT 97 62 68 CONECT 98 31 CONECT 99 33 CONECT 100 44 CONECT 101 45 CONECT 102 46 CONECT 103 47 CONECT 104 48 CONECT 105 49 CONECT 106 50 CONECT 107 52 CONECT 108 53 CONECT 109 54 CONECT 110 55 CONECT 111 56 CONECT 112 57 CONECT 113 58 CONECT 114 59 CONECT 115 60 CONECT 116 61 CONECT 117 62 CONECT 118 63 CONECT 119 64 CONECT 120 65 CONECT 121 66 MASTER 0 0 0 0 0 0 0 0 121 0 248 0 END 3D PDB for HMDB0304654 (Cedrene-beta)COMPND HMDB0304654 HETATM 1 C1 UNL 1 1.150 -1.503 -10.217 1.00 0.00 C HETATM 2 C2 UNL 1 -0.217 -1.714 -9.644 1.00 0.00 C HETATM 3 C3 UNL 1 -0.899 -0.345 -9.577 1.00 0.00 C HETATM 4 C4 UNL 1 -2.293 -0.464 -9.011 1.00 0.00 C HETATM 5 C5 UNL 1 -2.886 0.932 -8.979 1.00 0.00 C HETATM 6 C6 UNL 1 -4.283 0.916 -8.435 1.00 0.00 C HETATM 7 C7 UNL 1 -4.416 0.397 -7.043 1.00 0.00 C HETATM 8 C8 UNL 1 -3.654 1.157 -5.994 1.00 0.00 C HETATM 9 C9 UNL 1 -4.118 2.573 -5.981 1.00 0.00 C HETATM 10 C10 UNL 1 -3.491 3.464 -4.983 1.00 0.00 C HETATM 11 C11 UNL 1 -1.986 3.581 -5.113 1.00 0.00 C HETATM 12 C12 UNL 1 -1.450 4.547 -4.104 1.00 0.00 C HETATM 13 C13 UNL 1 0.055 4.699 -4.188 1.00 0.00 C HETATM 14 C14 UNL 1 0.444 5.728 -3.198 1.00 0.00 C HETATM 15 C15 UNL 1 1.268 5.561 -2.170 1.00 0.00 C HETATM 16 C16 UNL 1 1.520 6.734 -1.291 1.00 0.00 C HETATM 17 O1 UNL 1 1.486 7.855 -2.146 1.00 0.00 O HETATM 18 C17 UNL 1 2.749 6.737 -0.485 1.00 0.00 C HETATM 19 C18 UNL 1 2.869 8.066 0.295 1.00 0.00 C HETATM 20 O2 UNL 1 1.912 8.398 1.128 1.00 0.00 O HETATM 21 C19 UNL 1 1.393 7.623 2.112 1.00 0.00 C HETATM 22 O3 UNL 1 0.006 7.608 1.863 1.00 0.00 O HETATM 23 C20 UNL 1 -0.762 7.181 2.904 1.00 0.00 C HETATM 24 C21 UNL 1 -2.143 6.773 2.518 1.00 0.00 C HETATM 25 O4 UNL 1 -2.824 7.883 1.964 1.00 0.00 O HETATM 26 C22 UNL 1 0.020 6.233 3.735 1.00 0.00 C HETATM 27 O5 UNL 1 -0.712 5.389 4.530 1.00 0.00 O HETATM 28 C23 UNL 1 -0.281 4.079 4.500 1.00 0.00 C HETATM 29 O6 UNL 1 -0.002 3.564 5.737 1.00 0.00 O HETATM 30 C24 UNL 1 0.150 2.208 5.771 1.00 0.00 C HETATM 31 C25 UNL 1 -0.863 1.420 6.515 1.00 0.00 C HETATM 32 O7 UNL 1 -0.682 0.028 6.431 1.00 0.00 O HETATM 33 C26 UNL 1 0.587 1.582 4.449 1.00 0.00 C HETATM 34 O8 UNL 1 0.811 0.254 4.719 1.00 0.00 O HETATM 35 C27 UNL 1 2.163 0.029 4.949 1.00 0.00 C HETATM 36 O9 UNL 1 2.256 -0.404 6.260 1.00 0.00 O HETATM 37 C28 UNL 1 3.331 -1.177 6.530 1.00 0.00 C HETATM 38 C29 UNL 1 3.364 -1.480 8.044 1.00 0.00 C HETATM 39 O10 UNL 1 3.443 -0.308 8.787 1.00 0.00 O HETATM 40 C30 UNL 1 3.134 -2.549 5.880 1.00 0.00 C HETATM 41 O11 UNL 1 2.155 -3.199 6.665 1.00 0.00 O HETATM 42 C31 UNL 1 2.566 -2.380 4.497 1.00 0.00 C HETATM 43 O12 UNL 1 1.194 -2.665 4.481 1.00 0.00 O HETATM 44 C32 UNL 1 2.810 -0.961 3.993 1.00 0.00 C HETATM 45 N1 UNL 1 4.198 -0.698 3.851 1.00 0.00 N HETATM 46 C33 UNL 1 5.222 -1.368 3.668 1.00 0.00 C HETATM 47 C34 UNL 1 6.537 -0.627 3.579 1.00 0.00 C HETATM 48 O13 UNL 1 5.255 -2.727 3.540 1.00 0.00 O HETATM 49 C35 UNL 1 -0.207 1.982 3.300 1.00 0.00 C HETATM 50 O14 UNL 1 -0.916 1.065 2.574 1.00 0.00 O HETATM 51 C36 UNL 1 -0.751 1.317 1.230 1.00 0.00 C HETATM 52 C37 UNL 1 -1.464 0.430 0.273 1.00 0.00 C HETATM 53 C38 UNL 1 -1.156 1.012 -1.092 1.00 0.00 C HETATM 54 O15 UNL 1 -2.100 1.341 -1.806 1.00 0.00 O HETATM 55 O16 UNL 1 0.143 1.141 -1.454 1.00 0.00 O HETATM 56 C39 UNL 1 -0.950 -0.986 0.200 1.00 0.00 C HETATM 57 C40 UNL 1 -1.515 -1.504 -1.122 1.00 0.00 C HETATM 58 O17 UNL 1 -1.068 -2.765 -1.412 1.00 0.00 O HETATM 59 C41 UNL 1 -3.026 -1.493 -1.012 1.00 0.00 C HETATM 60 N2 UNL 1 -3.491 -1.521 -2.407 1.00 0.00 N HETATM 61 C42 UNL 1 -3.507 -2.577 -3.117 1.00 0.00 C HETATM 62 C43 UNL 1 -3.994 -2.521 -4.526 1.00 0.00 C HETATM 63 O18 UNL 1 -3.088 -3.803 -2.640 1.00 0.00 O HETATM 64 C44 UNL 1 -3.608 -0.335 -0.327 1.00 0.00 C HETATM 65 C45 UNL 1 -4.768 -0.774 0.558 1.00 0.00 C HETATM 66 O19 UNL 1 -5.365 0.425 1.092 1.00 0.00 O HETATM 67 C46 UNL 1 -5.850 -1.527 -0.136 1.00 0.00 C HETATM 68 O20 UNL 1 -5.482 -2.742 -0.662 1.00 0.00 O HETATM 69 C47 UNL 1 -6.894 -1.850 0.951 1.00 0.00 C HETATM 70 O21 UNL 1 -7.979 -2.508 0.383 1.00 0.00 O HETATM 71 O22 UNL 1 -2.796 0.405 0.508 1.00 0.00 O HETATM 72 C48 UNL 1 -1.188 3.113 3.788 1.00 0.00 C HETATM 73 O23 UNL 1 -1.865 3.613 2.710 1.00 0.00 O HETATM 74 C49 UNL 1 1.003 7.139 4.514 1.00 0.00 C HETATM 75 O24 UNL 1 2.037 6.406 5.039 1.00 0.00 O HETATM 76 C50 UNL 1 1.563 8.161 3.527 1.00 0.00 C HETATM 77 O25 UNL 1 0.977 9.395 3.662 1.00 0.00 O HETATM 78 N3 UNL 1 2.878 5.649 0.435 1.00 0.00 N HETATM 79 C51 UNL 1 3.724 4.691 0.420 1.00 0.00 C HETATM 80 O26 UNL 1 4.629 4.742 -0.675 1.00 0.00 O HETATM 81 C52 UNL 1 3.854 3.631 1.373 1.00 0.00 C HETATM 82 C53 UNL 1 3.804 2.208 1.082 1.00 0.00 C HETATM 83 C54 UNL 1 4.745 1.653 0.049 1.00 0.00 C HETATM 84 C55 UNL 1 4.771 0.151 0.078 1.00 0.00 C HETATM 85 C56 UNL 1 3.471 -0.558 -0.060 1.00 0.00 C HETATM 86 C57 UNL 1 3.702 -2.077 0.107 1.00 0.00 C HETATM 87 C58 UNL 1 2.386 -2.758 0.059 1.00 0.00 C HETATM 88 C59 UNL 1 2.499 -4.260 0.303 1.00 0.00 C HETATM 89 C60 UNL 1 1.104 -4.801 0.243 1.00 0.00 C HETATM 90 C61 UNL 1 0.993 -6.280 0.541 1.00 0.00 C HETATM 91 C62 UNL 1 -0.469 -6.675 0.431 1.00 0.00 C HETATM 92 C63 UNL 1 -0.667 -8.116 0.766 1.00 0.00 C HETATM 93 C64 UNL 1 -2.124 -8.517 0.646 1.00 0.00 C HETATM 94 C65 UNL 1 -2.246 -9.967 1.036 1.00 0.00 C HETATM 95 C66 UNL 1 -3.671 -10.461 0.946 1.00 0.00 C HETATM 96 C67 UNL 1 -3.792 -11.901 1.344 1.00 0.00 C HETATM 97 C68 UNL 1 -3.343 -12.127 2.779 1.00 0.00 C HETATM 98 H1 UNL 1 1.449 -0.416 -10.208 1.00 0.00 H HETATM 99 H2 UNL 1 1.897 -2.073 -9.627 1.00 0.00 H HETATM 100 H3 UNL 1 1.160 -1.894 -11.264 1.00 0.00 H HETATM 101 H4 UNL 1 -0.849 -2.384 -10.237 1.00 0.00 H HETATM 102 H5 UNL 1 -0.147 -2.094 -8.605 1.00 0.00 H HETATM 103 H6 UNL 1 -0.943 0.068 -10.625 1.00 0.00 H HETATM 104 H7 UNL 1 -0.252 0.291 -8.943 1.00 0.00 H HETATM 105 H8 UNL 1 -2.891 -1.142 -9.649 1.00 0.00 H HETATM 106 H9 UNL 1 -2.222 -0.923 -8.015 1.00 0.00 H HETATM 107 H10 UNL 1 -2.212 1.639 -8.461 1.00 0.00 H HETATM 108 H11 UNL 1 -2.946 1.269 -10.032 1.00 0.00 H HETATM 109 H12 UNL 1 -4.864 0.216 -9.103 1.00 0.00 H HETATM 110 H13 UNL 1 -4.749 1.902 -8.572 1.00 0.00 H HETATM 111 H14 UNL 1 -4.170 -0.692 -7.069 1.00 0.00 H HETATM 112 H15 UNL 1 -5.515 0.419 -6.799 1.00 0.00 H HETATM 113 H16 UNL 1 -3.930 0.679 -5.011 1.00 0.00 H HETATM 114 H17 UNL 1 -2.570 1.032 -6.137 1.00 0.00 H HETATM 115 H18 UNL 1 -4.091 2.994 -7.017 1.00 0.00 H HETATM 116 H19 UNL 1 -5.223 2.543 -5.742 1.00 0.00 H HETATM 117 H20 UNL 1 -3.889 4.500 -5.170 1.00 0.00 H HETATM 118 H21 UNL 1 -3.788 3.171 -3.954 1.00 0.00 H HETATM 119 H22 UNL 1 -1.517 2.581 -5.046 1.00 0.00 H HETATM 120 H23 UNL 1 -1.779 3.988 -6.127 1.00 0.00 H HETATM 121 H24 UNL 1 -1.924 5.541 -4.317 1.00 0.00 H HETATM 122 H25 UNL 1 -1.774 4.289 -3.060 1.00 0.00 H HETATM 123 H26 UNL 1 0.497 3.725 -3.875 1.00 0.00 H HETATM 124 H27 UNL 1 0.308 4.958 -5.216 1.00 0.00 H HETATM 125 H28 UNL 1 0.010 6.745 -3.317 1.00 0.00 H HETATM 126 H29 UNL 1 1.713 4.585 -2.028 1.00 0.00 H HETATM 127 H30 UNL 1 0.623 6.757 -0.608 1.00 0.00 H HETATM 128 H31 UNL 1 0.792 8.507 -1.872 1.00 0.00 H HETATM 129 H32 UNL 1 3.636 6.734 -1.151 1.00 0.00 H HETATM 130 H33 UNL 1 3.873 7.995 0.788 1.00 0.00 H HETATM 131 H34 UNL 1 3.003 8.879 -0.469 1.00 0.00 H HETATM 132 H35 UNL 1 1.875 6.651 2.067 1.00 0.00 H HETATM 133 H36 UNL 1 -0.922 8.109 3.559 1.00 0.00 H HETATM 134 H37 UNL 1 -2.031 6.073 1.634 1.00 0.00 H HETATM 135 H38 UNL 1 -2.749 6.386 3.326 1.00 0.00 H HETATM 136 H39 UNL 1 -2.688 8.670 2.569 1.00 0.00 H HETATM 137 H40 UNL 1 0.730 5.567 3.179 1.00 0.00 H HETATM 138 H41 UNL 1 0.680 4.099 3.897 1.00 0.00 H HETATM 139 H42 UNL 1 1.116 2.081 6.413 1.00 0.00 H HETATM 140 H43 UNL 1 -0.717 1.585 7.661 1.00 0.00 H HETATM 141 H44 UNL 1 -1.921 1.694 6.406 1.00 0.00 H HETATM 142 H45 UNL 1 -1.342 -0.324 5.798 1.00 0.00 H HETATM 143 H46 UNL 1 1.643 2.048 4.334 1.00 0.00 H HETATM 144 H47 UNL 1 2.782 0.960 4.854 1.00 0.00 H HETATM 145 H48 UNL 1 4.243 -0.669 6.227 1.00 0.00 H HETATM 146 H49 UNL 1 4.245 -2.153 8.198 1.00 0.00 H HETATM 147 H50 UNL 1 2.443 -2.064 8.245 1.00 0.00 H HETATM 148 H51 UNL 1 2.527 -0.183 9.193 1.00 0.00 H HETATM 149 H52 UNL 1 4.027 -3.165 5.951 1.00 0.00 H HETATM 150 H53 UNL 1 1.254 -2.978 6.366 1.00 0.00 H HETATM 151 H54 UNL 1 3.036 -3.095 3.819 1.00 0.00 H HETATM 152 H55 UNL 1 1.079 -3.626 4.308 1.00 0.00 H HETATM 153 H56 UNL 1 2.281 -0.875 3.030 1.00 0.00 H HETATM 154 H57 UNL 1 6.406 0.356 3.085 1.00 0.00 H HETATM 155 H58 UNL 1 7.272 -1.264 3.046 1.00 0.00 H HETATM 156 H59 UNL 1 6.932 -0.470 4.605 1.00 0.00 H HETATM 157 H60 UNL 1 5.927 -3.136 2.885 1.00 0.00 H HETATM 158 H61 UNL 1 0.403 2.597 2.545 1.00 0.00 H HETATM 159 H62 UNL 1 -1.072 2.363 0.989 1.00 0.00 H HETATM 160 H63 UNL 1 0.363 1.217 0.998 1.00 0.00 H HETATM 161 H64 UNL 1 0.782 0.498 -1.849 1.00 0.00 H HETATM 162 H65 UNL 1 0.157 -0.895 0.125 1.00 0.00 H HETATM 163 H66 UNL 1 -1.319 -1.601 1.019 1.00 0.00 H HETATM 164 H67 UNL 1 -1.193 -0.821 -1.910 1.00 0.00 H HETATM 165 H68 UNL 1 -0.372 -2.741 -2.123 1.00 0.00 H HETATM 166 H69 UNL 1 -3.291 -2.470 -0.576 1.00 0.00 H HETATM 167 H70 UNL 1 -4.044 -3.538 -4.984 1.00 0.00 H HETATM 168 H71 UNL 1 -5.062 -2.154 -4.509 1.00 0.00 H HETATM 169 H72 UNL 1 -3.361 -1.898 -5.174 1.00 0.00 H HETATM 170 H73 UNL 1 -2.522 -4.454 -3.140 1.00 0.00 H HETATM 171 H74 UNL 1 -4.079 0.349 -1.080 1.00 0.00 H HETATM 172 H75 UNL 1 -4.430 -1.337 1.440 1.00 0.00 H HETATM 173 H76 UNL 1 -4.611 1.045 1.225 1.00 0.00 H HETATM 174 H77 UNL 1 -6.377 -0.904 -0.894 1.00 0.00 H HETATM 175 H78 UNL 1 -5.914 -2.942 -1.548 1.00 0.00 H HETATM 176 H79 UNL 1 -6.402 -2.461 1.731 1.00 0.00 H HETATM 177 H80 UNL 1 -7.238 -0.920 1.406 1.00 0.00 H HETATM 178 H81 UNL 1 -8.648 -2.634 1.098 1.00 0.00 H HETATM 179 H82 UNL 1 -1.927 2.683 4.462 1.00 0.00 H HETATM 180 H83 UNL 1 -2.753 3.235 2.554 1.00 0.00 H HETATM 181 H84 UNL 1 0.441 7.641 5.321 1.00 0.00 H HETATM 182 H85 UNL 1 2.554 5.912 4.352 1.00 0.00 H HETATM 183 H86 UNL 1 2.667 8.276 3.710 1.00 0.00 H HETATM 184 H87 UNL 1 0.930 9.597 4.627 1.00 0.00 H HETATM 185 H88 UNL 1 4.276 4.549 -1.601 1.00 0.00 H HETATM 186 H89 UNL 1 4.767 3.855 2.063 1.00 0.00 H HETATM 187 H90 UNL 1 3.020 3.824 2.164 1.00 0.00 H HETATM 188 H91 UNL 1 2.737 1.923 0.843 1.00 0.00 H HETATM 189 H92 UNL 1 4.018 1.649 2.051 1.00 0.00 H HETATM 190 H93 UNL 1 5.766 2.006 0.285 1.00 0.00 H HETATM 191 H94 UNL 1 4.426 1.979 -0.978 1.00 0.00 H HETATM 192 H95 UNL 1 5.194 -0.120 1.089 1.00 0.00 H HETATM 193 H96 UNL 1 5.531 -0.189 -0.667 1.00 0.00 H HETATM 194 H97 UNL 1 2.980 -0.331 -1.005 1.00 0.00 H HETATM 195 H98 UNL 1 2.763 -0.285 0.752 1.00 0.00 H HETATM 196 H99 UNL 1 4.138 -2.206 1.109 1.00 0.00 H HETATM 197 HA0 UNL 1 4.398 -2.417 -0.698 1.00 0.00 H HETATM 198 HA1 UNL 1 1.911 -2.604 -0.914 1.00 0.00 H HETATM 199 HA2 UNL 1 1.776 -2.367 0.912 1.00 0.00 H HETATM 200 HA3 UNL 1 3.229 -4.752 -0.339 1.00 0.00 H HETATM 201 HA4 UNL 1 2.859 -4.368 1.364 1.00 0.00 H HETATM 202 HA5 UNL 1 0.448 -4.192 0.872 1.00 0.00 H HETATM 203 HA6 UNL 1 0.743 -4.673 -0.821 1.00 0.00 H HETATM 204 HA7 UNL 1 1.247 -6.398 1.620 1.00 0.00 H HETATM 205 HA8 UNL 1 1.675 -6.896 -0.038 1.00 0.00 H HETATM 206 HA9 UNL 1 -1.025 -6.048 1.152 1.00 0.00 H HETATM 207 HB0 UNL 1 -0.850 -6.399 -0.574 1.00 0.00 H HETATM 208 HB1 UNL 1 -0.422 -8.231 1.848 1.00 0.00 H HETATM 209 HB2 UNL 1 -0.047 -8.809 0.200 1.00 0.00 H HETATM 210 HB3 UNL 1 -2.803 -7.892 1.229 1.00 0.00 H HETATM 211 HB4 UNL 1 -2.473 -8.462 -0.416 1.00 0.00 H HETATM 212 HB5 UNL 1 -1.579 -10.567 0.391 1.00 0.00 H HETATM 213 HB6 UNL 1 -1.904 -10.033 2.113 1.00 0.00 H HETATM 214 HB7 UNL 1 -4.081 -10.351 -0.075 1.00 0.00 H HETATM 215 HB8 UNL 1 -4.296 -9.846 1.610 1.00 0.00 H HETATM 216 HB9 UNL 1 -4.850 -12.202 1.291 1.00 0.00 H HETATM 217 HC0 UNL 1 -3.178 -12.570 0.707 1.00 0.00 H HETATM 218 HC1 UNL 1 -3.467 -13.211 3.008 1.00 0.00 H HETATM 219 HC2 UNL 1 -2.290 -11.861 2.933 1.00 0.00 H HETATM 220 HC3 UNL 1 -4.034 -11.600 3.479 1.00 0.00 H CONECT 1 2 98 99 100 CONECT 2 3 101 102 CONECT 3 4 103 104 CONECT 4 5 105 106 CONECT 5 6 107 108 CONECT 6 7 109 110 CONECT 7 8 111 112 CONECT 8 9 113 114 CONECT 9 10 115 116 CONECT 10 11 117 118 CONECT 11 12 119 120 CONECT 12 13 121 122 CONECT 13 14 123 124 CONECT 14 15 15 125 CONECT 15 16 126 CONECT 16 17 18 127 CONECT 17 128 CONECT 18 19 78 129 CONECT 19 20 130 131 CONECT 20 21 CONECT 21 22 76 132 CONECT 22 23 CONECT 23 24 26 133 CONECT 24 25 134 135 CONECT 25 136 CONECT 26 27 74 137 CONECT 27 28 CONECT 28 29 72 138 CONECT 29 30 CONECT 30 31 33 139 CONECT 31 32 140 141 CONECT 32 142 CONECT 33 34 49 143 CONECT 34 35 CONECT 35 36 44 144 CONECT 36 37 CONECT 37 38 40 145 CONECT 38 39 146 147 CONECT 39 148 CONECT 40 41 42 149 CONECT 41 150 CONECT 42 43 44 151 CONECT 43 152 CONECT 44 45 153 CONECT 45 46 46 CONECT 46 47 48 CONECT 47 154 155 156 CONECT 48 157 CONECT 49 50 72 158 CONECT 50 51 CONECT 51 52 159 160 CONECT 52 53 56 71 CONECT 53 54 54 55 CONECT 55 161 CONECT 56 57 162 163 CONECT 57 58 59 164 CONECT 58 165 CONECT 59 60 64 166 CONECT 60 61 61 CONECT 61 62 63 CONECT 62 167 168 169 CONECT 63 170 CONECT 64 65 71 171 CONECT 65 66 67 172 CONECT 66 173 CONECT 67 68 69 174 CONECT 68 175 CONECT 69 70 176 177 CONECT 70 178 CONECT 72 73 179 CONECT 73 180 CONECT 74 75 76 181 CONECT 75 182 CONECT 76 77 183 CONECT 77 184 CONECT 78 79 79 CONECT 79 80 81 CONECT 80 185 CONECT 81 82 186 187 CONECT 82 83 188 189 CONECT 83 84 190 191 CONECT 84 85 192 193 CONECT 85 86 194 195 CONECT 86 87 196 197 CONECT 87 88 198 199 CONECT 88 89 200 201 CONECT 89 90 202 203 CONECT 90 91 204 205 CONECT 91 92 206 207 CONECT 92 93 208 209 CONECT 93 94 210 211 CONECT 94 95 212 213 CONECT 95 96 214 215 CONECT 96 97 216 217 CONECT 97 218 219 220 END SMILES for HMDB0304654 (Cedrene-beta)[H]\C(CCCCCCCCCCCCC)=C(\[H])[C@]([H])(O)[C@@]([H])(CO[C@]1([H])O[C@@]([H])(CO)[C@]([H])(O[C@@]2([H])O[C@@]([H])(CO)[C@@]([H])(O[C@@]3([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]3([H])N=C(C)O)[C@@]([H])(OC[C@]3(C[C@@]([H])(O)[C@]([H])(N=C(C)O)[C@]([H])(O3)[C@@]([H])(O)[C@@]([H])(O)CO)C(O)=O)[C@]2([H])O)[C@@]([H])(O)[C@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCC INCHI for HMDB0304654 (Cedrene-beta)InChI=1S/C68H123N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-51(81)71-44(45(78)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-90-65-58(86)57(85)60(49(38-74)93-65)95-66-59(87)63(61(50(39-75)94-66)96-64-53(70-43(4)77)56(84)55(83)48(37-73)92-64)91-41-68(67(88)89)35-46(79)52(69-42(3)76)62(97-68)54(82)47(80)36-72/h31,33,44-50,52-66,72-75,78-80,82-87H,5-30,32,34-41H2,1-4H3,(H,69,76)(H,70,77)(H,71,81)(H,88,89)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64-,65-,66-,68-/m1/s1 3D Structure for HMDB0304654 (Cedrene-beta) | 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| Synonyms |
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| Chemical Formula | C68H123N3O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1398.727 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1397.839481093 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4R,5S,6S)-2-({[(2S,3R,4S,5S,6R)-3-{[(2R,3S,4S,5S,6S)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-{[(2R,3S,4E)-3-hydroxy-2-[(1-hydroxyoctadecylidene)amino]octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}methyl)-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | GM2 (ganglioside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]\C(CCCCCCCCCCCCC)=C(\[H])[C@]([H])(O)[C@@]([H])(CO[C@]1([H])O[C@@]([H])(CO)[C@]([H])(O[C@@]2([H])O[C@@]([H])(CO)[C@@]([H])(O[C@@]3([H])O[C@@]([H])(CO)[C@@]([H])(O)[C@@]([H])(O)[C@]3([H])N=C(C)O)[C@@]([H])(OC[C@]3(C[C@@]([H])(O)[C@]([H])(N=C(C)O)[C@]([H])(O3)[C@@]([H])(O)[C@@]([H])(O)CO)C(O)=O)[C@]2([H])O)[C@@]([H])(O)[C@]1([H])O)N=C(O)CCCCCCCCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H123N3O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-51(81)71-44(45(78)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-90-65-58(86)57(85)60(49(38-74)93-65)95-66-59(87)63(61(50(39-75)94-66)96-64-53(70-43(4)77)56(84)55(83)48(37-73)92-64)91-41-68(67(88)89)35-46(79)52(69-42(3)76)62(97-68)54(82)47(80)36-72/h31,33,44-50,52-66,72-75,78-80,82-87H,5-30,32,34-41H2,1-4H3,(H,69,76)(H,70,77)(H,71,81)(H,88,89)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,52+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63+,64-,65-,66-,68-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | USMMPBVNWHAJBE-YMEOXFOQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as glycosyl-n-acylsphingosines. Glycosyl-N-acylsphingosines are compounds containing a sphingosine linked to a simple glucosyl moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Sphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Glycosphingolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Glycosyl-N-acylsphingosines | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Retention TimesUnderivatized
Predicted Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 26286730 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 71308211 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
