Showing metabocard for Protocrocin (HMDB0302578)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 18:51:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 18:51:47 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302578 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Protocrocin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1Z,3Z,5E,7E,9Z,11E,13E,15E,17Z)-4,7,12,15-tetramethyl-17-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1-(2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)-18-(2,6,6-trimethyl-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-2-yl]oxy}oxan-2-yl]methoxy}oxane-3,4,5-triol belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Based on a literature review very few articles have been published on (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1Z,3Z,5E,7E,9Z,11E,13E,15E,17Z)-4,7,12,15-tetramethyl-17-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1-(2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)-18-(2,6,6-trimethyl-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-2-yl]oxy}oxan-2-yl]methoxy}oxane-3,4,5-triol. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0302578 (Protocrocin)
Mrv0541 02241221142D
110117 0 0 1 0 999 V2000
10.6454 2.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3186 3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3186 4.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0331 4.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7475 4.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7475 3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0331 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3794 2.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2136 2.0215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8305 1.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6647 0.6657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8819 0.4053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2650 0.9529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4308 1.7611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8139 2.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4822 0.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7161 -0.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2816 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1157 -0.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6220 5.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2217 4.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5778 4.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3567 5.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0800 6.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9632 5.8944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5151 6.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3221 6.3360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5770 5.5514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0250 4.9384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2181 5.1098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0516 4.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8070 4.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4492 5.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8316 7.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7808 7.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4687 8.3368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4184 9.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1064 9.6154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8446 9.2474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8949 8.4239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2070 7.9686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2573 7.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6332 8.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5326 9.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0560 10.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7439 10.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4804 5.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2569 6.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7815 7.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8034 7.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4770 8.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2115 9.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7975 9.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5294 10.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6756 10.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4555 11.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6327 11.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3275 12.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4965 12.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3364 13.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5312 13.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9026 13.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0822 13.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8274 13.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 14.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4685 13.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7233 12.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 12.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8293 11.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 11.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6244 13.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1096 13.1016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3644 12.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 11.7039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0055 11.8755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7506 12.6600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3026 13.2731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9621 14.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0994 12.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3446 11.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 10.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6847 10.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 14.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2226 14.3883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7382 15.0393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5452 14.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0971 15.4807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8423 16.2653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0353 16.4369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4834 15.8238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7074 16.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7124 17.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3236 16.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9421 15.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4681 15.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2630 15.7508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8150 16.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6219 16.1923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8769 15.4077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3248 14.7947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5180 14.9662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0426 14.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6869 14.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7104 15.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1091 16.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0354 17.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 11.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0416 12.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3232 8.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4084 6.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
6 8 1 0 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 1 0 0 0
13 16 1 6 0 0 0
12 17 1 1 0 0 0
11 18 1 6 0 0 0
18 19 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
3 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
25 24 1 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
25 30 1 0 0 0 0
30 31 1 1 0 0 0
29 32 1 6 0 0 0
28 33 1 1 0 0 0
27 34 1 6 0 0 0
34 35 1 0 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 1 0 0 0
40 43 1 6 0 0 0
39 44 1 1 0 0 0
38 45 1 6 0 0 0
45 46 1 0 0 0 0
23 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
66 71 1 0 0 0 0
72 71 1 1 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
72 77 1 0 0 0 0
77 78 1 6 0 0 0
76 79 1 1 0 0 0
75 80 1 6 0 0 0
74 81 1 1 0 0 0
81 82 1 0 0 0 0
64 83 1 0 0 0 0
61 84 1 0 0 0 0
85 84 1 6 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
85 90 1 0 0 0 0
90 91 1 1 0 0 0
89 92 1 6 0 0 0
88 93 1 1 0 0 0
87 94 1 6 0 0 0
94 95 1 0 0 0 0
96 95 1 1 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
96101 1 0 0 0 0
101102 1 6 0 0 0
100103 1 1 0 0 0
99104 1 6 0 0 0
98105 1 1 0 0 0
105106 1 0 0 0 0
59107 1 0 0 0 0
56108 1 0 0 0 0
51109 1 0 0 0 0
48110 1 0 0 0 0
M END
3D MOL for HMDB0302578 (Protocrocin)HMDB0302578
RDKit 3D
Protocrocin
226233 0 0 0 0 0 0 0 0999 V2000
10.3844 3.5167 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5404 2.3355 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4903 1.4927 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2870 1.8836 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1251 1.2923 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1013 2.0210 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 1.7259 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2743 0.5476 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9145 2.5345 1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6545 2.2126 1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 2.8833 2.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8973 4.0459 3.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 2.4180 2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 2.9776 3.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9847 2.5106 3.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2039 1.4175 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3295 0.8381 1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5721 1.3092 2.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 -0.3094 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4375 -0.9130 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 -2.0314 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8056 -2.4666 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2280 -2.6493 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6602 -2.3492 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3937 -3.2468 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7280 -3.5331 -1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8824 -4.7306 -2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7112 -5.5512 -2.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1942 -5.2624 -2.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9928 -4.1062 -3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1759 -4.5825 -3.7675 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2821 -4.4551 -5.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3867 -3.6819 -5.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6046 -4.2895 -5.3098 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.6995 -3.3751 -4.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8734 -2.2906 -5.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6423 -5.5675 -4.5373 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.8633 -6.1830 -4.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.5507 -6.5256 -4.9728 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9274 -6.9786 -3.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4989 -5.8110 -5.7996 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0003 -5.5498 -7.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2224 -3.1197 -2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9260 -2.7101 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5885 -1.3503 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3351 -2.5672 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2745 -1.4273 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8991 -0.4864 0.6328 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4168 0.8561 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3995 1.7074 0.9368 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8031 3.0481 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8837 3.8276 1.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4988 5.0980 2.2533 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7360 5.1826 3.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9586 5.6300 3.9962 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0442 4.5763 3.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7269 3.5102 4.8179 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4232 6.8786 3.3079 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6050 7.9332 3.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3453 6.7720 1.8149 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4241 6.0661 1.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0328 6.2009 1.4095 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0681 7.2088 1.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3810 1.2895 1.9531 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6108 1.0618 1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1056 0.0422 2.7207 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7773 0.3835 4.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9149 -0.7215 2.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9467 -2.0252 2.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0111 0.0222 -0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3157 -1.1108 0.5549 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5493 -0.9110 1.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9189 -1.7373 2.1687 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1378 -1.1055 2.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5942 -1.8075 3.8783 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9886 -3.0996 3.7279 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4187 -3.0544 3.7359 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9222 -4.3396 3.9381 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3001 -4.4297 3.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2520 -4.1939 1.9652 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8741 -4.5716 5.4418 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2509 -5.8571 5.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4844 -4.2075 5.9449 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5126 -3.0373 6.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5218 -4.0446 4.7832 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1774 -5.3077 4.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9298 -1.9968 3.2580 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6613 -3.3790 3.3867 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5856 -1.3762 2.9267 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5862 -0.0468 3.1727 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3596 -1.7301 1.4521 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6483 -3.1769 1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7337 0.5024 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4794 -0.7408 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5123 0.0076 -2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5354 1.1482 -2.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6099 2.0785 -2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2651 3.3526 -2.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1654 3.9657 -3.7378 C 0 0 1 0 0 0 0 0 0 0 0 0
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12.4219 4.5322 -5.9468 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8044 4.6020 -7.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3406 3.3326 -7.7192 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0914 5.8123 -5.5257 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4442 5.6163 -5.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4241 6.3885 -4.3205 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1673 6.9049 -4.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3933 5.3643 -3.2222 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5941 5.4593 -2.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8553 2.0580 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3878 4.0153 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0839 3.1976 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6941 4.2878 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3181 2.9357 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3815 2.9664 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8608 -0.0505 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 -0.0824 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 0.9768 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2460 3.3777 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3506 1.3604 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7154 4.6694 3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 4.7115 3.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 3.7487 4.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 1.5758 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6788 3.8047 4.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 2.9590 3.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2759 -2.2295 3.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5789 -1.9652 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2941 -2.7371 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8220 -0.0941 3.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9352 -0.9281 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7819 -3.5364 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2943 -5.0959 3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8237 -5.3728 3.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9797 -3.6207 3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5636 -4.8026 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5882 -3.8655 5.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1218 -5.8766 6.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1337 -5.0344 6.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0874 -2.2865 6.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5925 -3.5913 5.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5060 -6.0162 4.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2700 -1.6425 4.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2631 -3.5457 4.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7603 -1.8548 3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 0.1587 4.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3058 -1.7427 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5048 -3.4920 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7785 -1.6222 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8764 -0.7594 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3138 -0.9764 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9397 -0.1150 -3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2084 -0.9996 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7142 0.7314 -2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7530 1.5980 -3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9284 0.2517 -3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5713 1.8032 -2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1293 3.4609 -3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2004 3.7370 -5.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5763 4.8659 -8.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9112 5.2678 -7.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1390 2.7641 -7.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9351 6.5222 -6.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.0140 7.2804 -3.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.5672 6.1716 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6230 2.7704 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2049 1.0650 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
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9 10 2 0
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11 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
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17 18 1 0
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1111 1 0
1112 1 0
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4114 1 0
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108223 1 1
109224 1 0
110225 1 0
110226 1 0
M END
3D SDF for HMDB0302578 (Protocrocin)
Mrv0541 02241221142D
110117 0 0 1 0 999 V2000
10.6454 2.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3186 3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3186 4.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0331 4.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7475 4.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7475 3.3906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0331 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3794 2.8296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2136 2.0215 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8305 1.4738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6647 0.6657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8819 0.4053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2650 0.9529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4308 1.7611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8139 2.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4822 0.6925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7161 -0.4029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2816 0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1157 -0.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6220 5.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2217 4.9977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5778 4.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3567 5.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0800 6.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9632 5.8944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5151 6.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3221 6.3360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5770 5.5514 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0250 4.9384 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2181 5.1098 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.0516 4.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8070 4.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4492 5.6068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8316 7.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7808 7.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4687 8.3368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4184 9.1602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1064 9.6154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8446 9.2474 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.8949 8.4239 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2070 7.9686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2573 7.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6332 8.0558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5326 9.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0560 10.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7439 10.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4804 5.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2569 6.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7815 7.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8034 7.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4770 8.4391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2115 9.2306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7975 9.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5294 10.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6756 10.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4555 11.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6327 11.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3275 12.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4965 12.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3364 13.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5312 13.5837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9026 13.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0822 13.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8274 13.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0204 14.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4685 13.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7233 12.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5303 12.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8293 11.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5484 11.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6244 13.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1096 13.1016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3644 12.3169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 11.7039 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0055 11.8755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7506 12.6600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3026 13.2731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9621 14.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0994 12.8407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3446 11.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 10.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6847 10.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 14.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2226 14.3883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7382 15.0393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5452 14.8677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0971 15.4807 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8423 16.2653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0353 16.4369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4834 15.8238 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7074 16.1558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7124 17.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3236 16.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9421 15.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4681 15.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2630 15.7508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8150 16.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6219 16.1923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8769 15.4077 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3248 14.7947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5180 14.9662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0426 14.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6869 14.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7104 15.1569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1091 16.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0354 17.7820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0000 11.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0416 12.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3232 8.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4084 6.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
6 8 1 0 0 0 0
9 8 1 6 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 1 0 0 0
13 16 1 6 0 0 0
12 17 1 1 0 0 0
11 18 1 6 0 0 0
18 19 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
3 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
25 24 1 6 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
25 30 1 0 0 0 0
30 31 1 1 0 0 0
29 32 1 6 0 0 0
28 33 1 1 0 0 0
27 34 1 6 0 0 0
34 35 1 0 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 1 0 0 0
40 43 1 6 0 0 0
39 44 1 1 0 0 0
38 45 1 6 0 0 0
45 46 1 0 0 0 0
23 47 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
66 71 1 0 0 0 0
72 71 1 1 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
72 77 1 0 0 0 0
77 78 1 6 0 0 0
76 79 1 1 0 0 0
75 80 1 6 0 0 0
74 81 1 1 0 0 0
81 82 1 0 0 0 0
64 83 1 0 0 0 0
61 84 1 0 0 0 0
85 84 1 6 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
85 90 1 0 0 0 0
90 91 1 1 0 0 0
89 92 1 6 0 0 0
88 93 1 1 0 0 0
87 94 1 6 0 0 0
94 95 1 0 0 0 0
96 95 1 1 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
96101 1 0 0 0 0
101102 1 6 0 0 0
100103 1 1 0 0 0
99104 1 6 0 0 0
98105 1 1 0 0 0
105106 1 0 0 0 0
59107 1 0 0 0 0
56108 1 0 0 0 0
51109 1 0 0 0 0
48110 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0302578
> <DATABASE_NAME>
hmdb
> <SMILES>
C/C(/C=C/C(/C)=C\C(\O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C1=C(C)CC(CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C/C=C(\C)/C=C/C(/C)=C/C(/O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)=C/C1=C(C)CC(CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C76H116O34/c1-33(15-17-35(3)19-39(23-43-37(5)21-41(25-75(43,7)8)103-73-65(95)59(89)53(83)47(29-79)107-73)101-71-67(97)61(91)55(85)49(109-71)31-99-69-63(93)57(87)51(81)45(27-77)105-69)13-11-12-14-34(2)16-18-36(4)20-40(24-44-38(6)22-42(26-76(44,9)10)104-74-66(96)60(90)54(84)48(30-80)108-74)102-72-68(98)62(92)56(86)50(110-72)32-100-70-64(94)58(88)52(82)46(28-78)106-70/h11-20,23-24,41-42,45-74,77-98H,21-22,25-32H2,1-10H3/b12-11-,17-15+,18-16+,33-13+,34-14+,35-19-,36-20+,39-23-,40-24-/t41?,42?,45-,46+,47-,48+,49-,50+,51-,52+,53-,54+,55-,56+,57+,58-,59+,60-,61+,62-,63-,64+,65-,66+,67-,68+,69-,70+,71-,72+,73-,74+/m1/s1
> <INCHI_KEY>
GNMYUWZJQKELSW-LNKLRUIQSA-N
> <FORMULA>
C76H116O34
> <MOLECULAR_WEIGHT>
1573.7138
> <EXACT_MASS>
1572.73480086
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_AVERAGE_POLARIZABILITY>
163.30154520944734
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
22
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1Z,3Z,5E,7E,9Z,11E,13E,15E,17Z)-4,7,12,15-tetramethyl-17-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1-(2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)-18-(2,6,6-trimethyl-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.13
> <JCHEM_LOGP>
-4.6766618546666665
> <ALOGPS_LOGS>
-3.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.936826738928621
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.55719257280247
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678953709265426
> <JCHEM_POLAR_SURFACE_AREA>
555.8200000000003
> <JCHEM_REFRACTIVITY>
393.21519999999964
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.06e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1Z,3Z,5E,7E,9Z,11E,13E,15E,17Z)-4,7,12,15-tetramethyl-17-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1-(2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)-18-(2,6,6-trimethyl-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0302578 (Protocrocin)HMDB0302578
RDKit 3D
Protocrocin
226233 0 0 0 0 0 0 0 0999 V2000
10.3844 3.5167 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5404 2.3355 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4903 1.4927 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2870 1.8836 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1251 1.2923 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1013 2.0210 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8480 1.7259 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2743 0.5476 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9145 2.5345 1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6545 2.2126 1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 2.8833 2.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8973 4.0459 3.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 2.4180 2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 2.9776 3.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9847 2.5106 3.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2039 1.4175 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3295 0.8381 1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5721 1.3092 2.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3468 -0.3094 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4375 -0.9130 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2422 -2.0314 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8056 -2.4666 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2280 -2.6493 -0.8351 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6602 -2.3492 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3937 -3.2468 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7280 -3.5331 -1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8824 -4.7306 -2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7112 -5.5512 -2.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1942 -5.2624 -2.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9928 -4.1062 -3.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1759 -4.5825 -3.7675 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.2821 -4.4551 -5.1234 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.3867 -3.6819 -5.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6046 -4.2895 -5.3098 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.6995 -3.3751 -4.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8734 -2.2906 -5.6705 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.6423 -5.5675 -4.5373 C 0 0 1 0 0 0 0 0 0 0 0 0
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-13.5507 -6.5256 -4.9728 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9274 -6.9786 -3.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.4989 -5.8110 -5.7996 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0003 -5.5498 -7.0711 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2224 -3.1197 -2.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9260 -2.7101 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5885 -1.3503 -2.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3351 -2.5672 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2745 -1.4273 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8991 -0.4864 0.6328 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4168 0.8561 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3995 1.7074 0.9368 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8031 3.0481 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8837 3.8276 1.8024 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4988 5.0980 2.2533 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7360 5.1826 3.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9586 5.6300 3.9962 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0442 4.5763 3.9682 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7269 3.5102 4.8179 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4232 6.8786 3.3079 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.6050 7.9332 3.7204 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3453 6.7720 1.8149 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4241 6.0661 1.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0328 6.2009 1.4095 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0681 7.2088 1.3105 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3810 1.2895 1.9531 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.6108 1.0618 1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1056 0.0422 2.7207 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7773 0.3835 4.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9149 -0.7215 2.1703 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9467 -2.0252 2.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0111 0.0222 -0.2676 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3157 -1.1108 0.5549 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5493 -0.9110 1.1422 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9189 -1.7373 2.1687 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1378 -1.1055 2.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5942 -1.8075 3.8783 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9886 -3.0996 3.7279 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4187 -3.0544 3.7359 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9222 -4.3396 3.9381 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3001 -4.4297 3.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2520 -4.1939 1.9652 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8741 -4.5716 5.4418 C 0 0 2 0 0 0 0 0 0 0 0 0
13.2509 -5.8571 5.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4844 -4.2075 5.9449 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5126 -3.0373 6.7050 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5218 -4.0446 4.7832 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1774 -5.3077 4.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9298 -1.9968 3.2580 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6613 -3.3790 3.3867 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5856 -1.3762 2.9267 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5862 -0.0468 3.1727 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3596 -1.7301 1.4521 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6483 -3.1769 1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7337 0.5024 -1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4794 -0.7408 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5123 0.0076 -2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5354 1.1482 -2.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6099 2.0785 -2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2651 3.3526 -2.9167 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1654 3.9657 -3.7378 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5056 4.0836 -4.9984 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4219 4.5322 -5.9468 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8044 4.6020 -7.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3406 3.3326 -7.7192 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0914 5.8123 -5.5257 C 0 0 2 0 0 0 0 0 0 0 0 0
14.4442 5.6163 -5.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4241 6.3885 -4.3205 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1673 6.9049 -4.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3933 5.3643 -3.2222 C 0 0 2 0 0 0 0 0 0 0 0 0
13.5941 5.4593 -2.5091 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8553 2.0580 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3878 4.0153 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0839 3.1976 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6941 4.2878 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3181 2.9357 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3815 2.9664 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8608 -0.0505 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7786 -0.0824 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 0.9768 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2460 3.3777 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3506 1.3604 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7154 4.6694 3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0258 4.7115 3.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2806 3.7487 4.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 1.5758 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6788 3.8047 4.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8096 2.9590 3.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3366 0.9809 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9483 0.3902 3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3767 2.1108 3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2719 1.5699 1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3873 -0.6639 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3488 -0.5652 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2525 -1.6463 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8660 -3.3669 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3159 -2.7511 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9279 -3.5030 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6614 -3.9593 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0554 -5.7636 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0693 -5.1376 -3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0943 -6.5771 -2.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0927 -5.9950 -3.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6511 -5.6718 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3839 -3.6747 -4.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3907 -3.9539 -5.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9415 -4.5205 -6.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6742 -3.8851 -4.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4373 -2.9929 -3.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1164 -2.7235 -6.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6293 -5.3956 -3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3328 -6.4604 -3.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9268 -7.4035 -5.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0350 -7.3953 -3.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5897 -6.3997 -5.9011 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6871 -6.1861 -7.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9158 -3.5094 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6724 -2.1999 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5145 -1.2499 -2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9802 -1.4126 -3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0668 -0.5082 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4927 -2.8495 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8075 -1.6291 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0956 -3.3937 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9930 -0.2786 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9353 2.0336 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2124 2.7643 2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1173 3.4799 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3658 5.1121 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8505 5.9171 5.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9600 5.0529 4.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.0302 -0.1965 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2759 -2.2295 3.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5789 -1.9652 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2941 -2.7371 1.7444 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8220 -0.0941 3.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9352 -0.9281 2.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7819 -3.5364 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2943 -5.0959 3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8237 -5.3728 3.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
14.9797 -3.6207 3.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5636 -4.8026 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5882 -3.8655 5.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1218 -5.8766 6.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1337 -5.0344 6.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0874 -2.2865 6.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5925 -3.5913 5.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5060 -6.0162 4.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2700 -1.6425 4.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2631 -3.5457 4.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7603 -1.8548 3.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1282 0.1587 4.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3058 -1.7427 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5048 -3.4920 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7785 -1.6222 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8764 -0.7594 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3138 -0.9764 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9397 -0.1150 -3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2084 -0.9996 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7142 0.7314 -2.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7530 1.5980 -3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9284 0.2517 -3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5713 1.8032 -2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1293 3.4609 -3.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2004 3.7370 -5.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5763 4.8659 -8.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9112 5.2678 -7.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1390 2.7641 -7.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9351 6.5222 -6.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6805 5.3024 -4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0140 7.2804 -3.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6921 6.2356 -5.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6038 5.6341 -2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5672 6.1716 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6230 2.7704 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2049 1.0650 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
17 19 1 0
19 20 2 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 2 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
34 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
30 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
24 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
55 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
50 64 1 0
64 65 1 0
64 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
5 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
77 78 1 0
78 79 1 0
79 80 1 0
78 81 1 0
81 82 1 0
81 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
73 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
3 93 1 0
93 94 1 0
93 95 1 0
93 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
101104 1 0
104105 1 0
104106 1 0
106107 1 0
106108 1 0
108109 1 0
97110 1 0
110 2 1 0
44 26 1 0
68 48 1 0
91 71 1 0
108 99 1 0
41 32 1 0
62 53 1 0
85 76 1 0
1111 1 0
1112 1 0
1113 1 0
4114 1 0
6115 1 0
8116 1 0
8117 1 0
8118 1 0
9119 1 0
10120 1 0
12121 1 0
12122 1 0
12123 1 0
13124 1 0
14125 1 0
15126 1 0
16127 1 0
18128 1 0
18129 1 0
18130 1 0
19131 1 0
20132 1 0
22133 1 0
22134 1 0
22135 1 0
23136 1 0
25137 1 0
28138 1 0
28139 1 0
28140 1 0
29141 1 0
29142 1 0
30143 1 0
32144 1 6
34145 1 6
35146 1 0
35147 1 0
36148 1 0
37149 1 1
38150 1 0
39151 1 6
40152 1 0
41153 1 6
42154 1 0
43155 1 0
43156 1 0
45157 1 0
45158 1 0
45159 1 0
46160 1 0
46161 1 0
46162 1 0
48163 1 6
50164 1 6
51165 1 0
51166 1 0
53167 1 1
55168 1 1
56169 1 0
56170 1 0
57171 1 0
58172 1 6
59173 1 0
60174 1 6
61175 1 0
62176 1 6
63177 1 0
64178 1 1
65179 1 0
66180 1 1
67181 1 0
68182 1 1
69183 1 0
71184 1 6
73185 1 6
74186 1 0
74187 1 0
76188 1 6
78189 1 6
79190 1 0
79191 1 0
80192 1 0
81193 1 1
82194 1 0
83195 1 1
84196 1 0
85197 1 1
86198 1 0
87199 1 1
88200 1 0
89201 1 1
90202 1 0
91203 1 6
92204 1 0
94205 1 0
94206 1 0
94207 1 0
95208 1 0
95209 1 0
95210 1 0
96211 1 0
96212 1 0
97213 1 0
99214 1 6
101215 1 6
102216 1 0
102217 1 0
103218 1 0
104219 1 6
105220 1 0
106221 1 1
107222 1 0
108223 1 1
109224 1 0
110225 1 0
110226 1 0
M END
PDB for HMDB0302578 (Protocrocin)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 19.871 5.372 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 21.128 6.329 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 21.128 7.869 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 22.462 8.639 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 23.795 7.869 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 23.795 6.329 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 22.462 5.559 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 24.975 5.282 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 24.665 3.773 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 25.817 2.751 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 25.507 1.243 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 24.046 0.757 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 22.895 1.779 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 23.204 3.287 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 22.053 4.310 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 21.433 1.293 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 23.737 -0.752 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 26.659 0.220 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 26.349 -1.288 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 21.694 10.122 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 20.947 9.329 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 19.745 8.847 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 19.333 10.440 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 20.683 11.419 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 22.331 11.003 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 23.362 12.147 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 24.868 11.827 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 25.344 10.363 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 24.313 9.218 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 22.807 9.538 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 22.496 7.968 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 25.773 8.421 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 26.972 10.466 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 25.819 13.159 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 25.724 14.712 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 27.008 15.562 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 26.914 17.099 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 28.199 17.949 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 29.577 17.262 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 29.670 15.725 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 28.386 14.875 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 28.480 13.338 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 31.049 15.037 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 30.861 18.112 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 28.105 19.486 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 29.389 20.336 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 17.697 10.526 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 17.280 12.051 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 18.259 13.271 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 18.300 14.817 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 19.557 15.753 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 19.061 17.230 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 20.155 18.336 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 19.655 19.848 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 18.061 20.135 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 17.650 21.694 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 16.114 21.862 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 15.545 23.295 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 13.993 23.360 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 13.695 24.898 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 12.192 25.356 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 11.018 24.336 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 9.487 24.640 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 9.011 26.105 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 7.505 26.425 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 6.475 25.280 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 6.950 23.816 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 8.457 23.496 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 9.015 21.971 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 8.490 21.867 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 4.899 25.714 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 3.938 24.456 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 4.414 22.992 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 3.383 21.847 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 1.877 22.168 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 1.401 23.632 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 2.432 24.776 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 1.796 26.213 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -0.186 23.969 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 0.643 21.113 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 3.694 20.236 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 3.145 18.775 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 9.604 27.600 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 11.616 26.858 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 12.578 28.073 0.000 0.00 0.00 C+0 HETATM 86 O UNK 0 14.084 27.753 0.000 0.00 0.00 O+0 HETATM 87 C UNK 0 15.115 28.897 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 14.639 30.362 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 13.133 30.682 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 12.102 29.538 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 10.654 30.157 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 12.530 32.187 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 15.537 31.652 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 16.692 28.631 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 17.674 29.834 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 19.158 29.401 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 20.188 30.546 0.000 0.00 0.00 O+0 HETATM 98 C UNK 0 21.694 30.226 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 22.170 28.761 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 21.140 27.617 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 19.634 27.937 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 18.746 26.579 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 21.816 26.142 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 23.726 28.293 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 22.604 31.600 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 22.466 33.193 0.000 0.00 0.00 O+0 HETATM 107 C UNK 0 13.067 22.047 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 18.744 22.872 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 21.137 15.460 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 15.696 12.312 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 22 CONECT 4 3 5 20 21 CONECT 5 4 6 CONECT 6 5 7 8 CONECT 7 6 2 CONECT 8 6 9 CONECT 9 8 10 14 CONECT 10 9 11 CONECT 11 10 12 18 CONECT 12 11 13 17 CONECT 13 12 14 16 CONECT 14 13 9 15 CONECT 15 14 CONECT 16 13 CONECT 17 12 CONECT 18 11 19 CONECT 19 18 CONECT 20 4 CONECT 21 4 CONECT 22 3 23 CONECT 23 22 24 47 CONECT 24 23 25 CONECT 25 24 26 30 CONECT 26 25 27 CONECT 27 26 28 34 CONECT 28 27 29 33 CONECT 29 28 30 32 CONECT 30 29 25 31 CONECT 31 30 CONECT 32 29 CONECT 33 28 CONECT 34 27 35 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 38 CONECT 38 37 39 45 CONECT 39 38 40 44 CONECT 40 39 41 43 CONECT 41 40 36 42 CONECT 42 41 CONECT 43 40 CONECT 44 39 CONECT 45 38 46 CONECT 46 45 CONECT 47 23 48 CONECT 48 47 49 110 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 109 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 108 CONECT 57 56 58 CONECT 58 57 59 CONECT 59 58 60 107 CONECT 60 59 61 CONECT 61 60 62 84 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 65 83 CONECT 65 64 66 CONECT 66 65 67 71 CONECT 67 66 68 CONECT 68 67 63 69 70 CONECT 69 68 CONECT 70 68 CONECT 71 66 72 CONECT 72 71 73 77 CONECT 73 72 74 CONECT 74 73 75 81 CONECT 75 74 76 80 CONECT 76 75 77 79 CONECT 77 76 72 78 CONECT 78 77 CONECT 79 76 CONECT 80 75 CONECT 81 74 82 CONECT 82 81 CONECT 83 64 CONECT 84 61 85 CONECT 85 84 86 90 CONECT 86 85 87 CONECT 87 86 88 94 CONECT 88 87 89 93 CONECT 89 88 90 92 CONECT 90 89 85 91 CONECT 91 90 CONECT 92 89 CONECT 93 88 CONECT 94 87 95 CONECT 95 94 96 CONECT 96 95 97 101 CONECT 97 96 98 CONECT 98 97 99 105 CONECT 99 98 100 104 CONECT 100 99 101 103 CONECT 101 100 96 102 CONECT 102 101 CONECT 103 100 CONECT 104 99 CONECT 105 98 106 CONECT 106 105 CONECT 107 59 CONECT 108 56 CONECT 109 51 CONECT 110 48 MASTER 0 0 0 0 0 0 0 0 110 0 234 0 END 3D PDB for HMDB0302578 (Protocrocin)COMPND HMDB0302578 HETATM 1 C1 UNL 1 10.384 3.517 0.466 1.00 0.00 C HETATM 2 C2 UNL 1 10.540 2.336 -0.375 1.00 0.00 C HETATM 3 C3 UNL 1 9.490 1.493 -0.599 1.00 0.00 C HETATM 4 C4 UNL 1 8.287 1.884 0.056 1.00 0.00 C HETATM 5 C5 UNL 1 7.125 1.292 0.201 1.00 0.00 C HETATM 6 C6 UNL 1 6.101 2.021 0.892 1.00 0.00 C HETATM 7 C7 UNL 1 4.848 1.726 0.997 1.00 0.00 C HETATM 8 C8 UNL 1 4.274 0.548 0.351 1.00 0.00 C HETATM 9 C9 UNL 1 3.914 2.534 1.849 1.00 0.00 C HETATM 10 C10 UNL 1 2.654 2.213 1.906 1.00 0.00 C HETATM 11 C11 UNL 1 1.617 2.883 2.687 1.00 0.00 C HETATM 12 C12 UNL 1 1.897 4.046 3.549 1.00 0.00 C HETATM 13 C13 UNL 1 0.358 2.418 2.588 1.00 0.00 C HETATM 14 C14 UNL 1 -0.762 2.978 3.304 1.00 0.00 C HETATM 15 C15 UNL 1 -1.985 2.511 3.143 1.00 0.00 C HETATM 16 C16 UNL 1 -2.204 1.417 2.222 1.00 0.00 C HETATM 17 C17 UNL 1 -3.330 0.838 1.914 1.00 0.00 C HETATM 18 C18 UNL 1 -4.572 1.309 2.548 1.00 0.00 C HETATM 19 C19 UNL 1 -3.347 -0.309 0.998 1.00 0.00 C HETATM 20 C20 UNL 1 -4.438 -0.913 0.585 1.00 0.00 C HETATM 21 C21 UNL 1 -4.242 -2.031 -0.309 1.00 0.00 C HETATM 22 C22 UNL 1 -2.806 -2.467 -0.632 1.00 0.00 C HETATM 23 C23 UNL 1 -5.228 -2.649 -0.835 1.00 0.00 C HETATM 24 C24 UNL 1 -6.660 -2.349 -0.668 1.00 0.00 C HETATM 25 C25 UNL 1 -7.394 -3.247 -1.340 1.00 0.00 C HETATM 26 C26 UNL 1 -8.728 -3.533 -1.614 1.00 0.00 C HETATM 27 C27 UNL 1 -8.882 -4.731 -2.275 1.00 0.00 C HETATM 28 C28 UNL 1 -7.711 -5.551 -2.614 1.00 0.00 C HETATM 29 C29 UNL 1 -10.194 -5.262 -2.609 1.00 0.00 C HETATM 30 C30 UNL 1 -10.993 -4.106 -3.198 1.00 0.00 C HETATM 31 O1 UNL 1 -12.176 -4.583 -3.768 1.00 0.00 O HETATM 32 C31 UNL 1 -12.282 -4.455 -5.123 1.00 0.00 C HETATM 33 O2 UNL 1 -13.387 -3.682 -5.429 1.00 0.00 O HETATM 34 C32 UNL 1 -14.605 -4.290 -5.310 1.00 0.00 C HETATM 35 C33 UNL 1 -15.700 -3.375 -4.778 1.00 0.00 C HETATM 36 O3 UNL 1 -15.873 -2.291 -5.670 1.00 0.00 O HETATM 37 C34 UNL 1 -14.642 -5.568 -4.537 1.00 0.00 C HETATM 38 O4 UNL 1 -15.863 -6.183 -4.818 1.00 0.00 O HETATM 39 C35 UNL 1 -13.551 -6.526 -4.973 1.00 0.00 C HETATM 40 O5 UNL 1 -12.927 -6.979 -3.794 1.00 0.00 O HETATM 41 C36 UNL 1 -12.499 -5.811 -5.800 1.00 0.00 C HETATM 42 O6 UNL 1 -13.000 -5.550 -7.071 1.00 0.00 O HETATM 43 C37 UNL 1 -11.222 -3.120 -2.121 1.00 0.00 C HETATM 44 C38 UNL 1 -9.926 -2.710 -1.431 1.00 0.00 C HETATM 45 C39 UNL 1 -9.588 -1.350 -2.077 1.00 0.00 C HETATM 46 C40 UNL 1 -10.335 -2.567 0.006 1.00 0.00 C HETATM 47 O7 UNL 1 -7.274 -1.427 -0.015 1.00 0.00 O HETATM 48 C41 UNL 1 -7.899 -0.486 0.633 1.00 0.00 C HETATM 49 O8 UNL 1 -7.417 0.856 0.544 1.00 0.00 O HETATM 50 C42 UNL 1 -8.399 1.707 0.937 1.00 0.00 C HETATM 51 C43 UNL 1 -7.803 3.048 1.428 1.00 0.00 C HETATM 52 O9 UNL 1 -8.884 3.828 1.802 1.00 0.00 O HETATM 53 C44 UNL 1 -8.499 5.098 2.253 1.00 0.00 C HETATM 54 O10 UNL 1 -8.736 5.183 3.600 1.00 0.00 O HETATM 55 C45 UNL 1 -9.959 5.630 3.996 1.00 0.00 C HETATM 56 C46 UNL 1 -11.044 4.576 3.968 1.00 0.00 C HETATM 57 O11 UNL 1 -10.727 3.510 4.818 1.00 0.00 O HETATM 58 C47 UNL 1 -10.423 6.879 3.308 1.00 0.00 C HETATM 59 O12 UNL 1 -9.605 7.933 3.720 1.00 0.00 O HETATM 60 C48 UNL 1 -10.345 6.772 1.815 1.00 0.00 C HETATM 61 O13 UNL 1 -11.424 6.066 1.271 1.00 0.00 O HETATM 62 C49 UNL 1 -9.033 6.201 1.410 1.00 0.00 C HETATM 63 O14 UNL 1 -8.068 7.209 1.311 1.00 0.00 O HETATM 64 C50 UNL 1 -9.381 1.289 1.953 1.00 0.00 C HETATM 65 O15 UNL 1 -10.611 1.062 1.262 1.00 0.00 O HETATM 66 C51 UNL 1 -9.106 0.042 2.721 1.00 0.00 C HETATM 67 O16 UNL 1 -8.777 0.384 4.031 1.00 0.00 O HETATM 68 C52 UNL 1 -7.915 -0.721 2.170 1.00 0.00 C HETATM 69 O17 UNL 1 -7.947 -2.025 2.531 1.00 0.00 O HETATM 70 O18 UNL 1 7.011 0.022 -0.268 1.00 0.00 O HETATM 71 C53 UNL 1 7.316 -1.111 0.555 1.00 0.00 C HETATM 72 O19 UNL 1 8.549 -0.911 1.142 1.00 0.00 O HETATM 73 C54 UNL 1 8.919 -1.737 2.169 1.00 0.00 C HETATM 74 C55 UNL 1 10.138 -1.106 2.812 1.00 0.00 C HETATM 75 O20 UNL 1 10.594 -1.807 3.878 1.00 0.00 O HETATM 76 C56 UNL 1 10.989 -3.100 3.728 1.00 0.00 C HETATM 77 O21 UNL 1 12.419 -3.054 3.736 1.00 0.00 O HETATM 78 C57 UNL 1 12.922 -4.340 3.938 1.00 0.00 C HETATM 79 C58 UNL 1 14.300 -4.430 3.358 1.00 0.00 C HETATM 80 O22 UNL 1 14.252 -4.194 1.965 1.00 0.00 O HETATM 81 C59 UNL 1 12.874 -4.572 5.442 1.00 0.00 C HETATM 82 O23 UNL 1 13.251 -5.857 5.735 1.00 0.00 O HETATM 83 C60 UNL 1 11.484 -4.208 5.945 1.00 0.00 C HETATM 84 O24 UNL 1 11.513 -3.037 6.705 1.00 0.00 O HETATM 85 C61 UNL 1 10.522 -4.045 4.783 1.00 0.00 C HETATM 86 O25 UNL 1 10.177 -5.308 4.333 1.00 0.00 O HETATM 87 C62 UNL 1 7.930 -1.997 3.258 1.00 0.00 C HETATM 88 O26 UNL 1 7.661 -3.379 3.387 1.00 0.00 O HETATM 89 C63 UNL 1 6.586 -1.376 2.927 1.00 0.00 C HETATM 90 O27 UNL 1 6.586 -0.047 3.173 1.00 0.00 O HETATM 91 C64 UNL 1 6.360 -1.730 1.452 1.00 0.00 C HETATM 92 O28 UNL 1 6.648 -3.177 1.485 1.00 0.00 O HETATM 93 C65 UNL 1 9.734 0.502 -1.635 1.00 0.00 C HETATM 94 C66 UNL 1 10.479 -0.741 -1.220 1.00 0.00 C HETATM 95 C67 UNL 1 8.512 0.008 -2.439 1.00 0.00 C HETATM 96 C68 UNL 1 10.535 1.148 -2.808 1.00 0.00 C HETATM 97 C69 UNL 1 11.610 2.079 -2.463 1.00 0.00 C HETATM 98 O29 UNL 1 11.265 3.353 -2.917 1.00 0.00 O HETATM 99 C70 UNL 1 12.165 3.966 -3.738 1.00 0.00 C HETATM 100 O30 UNL 1 11.506 4.084 -4.998 1.00 0.00 O HETATM 101 C71 UNL 1 12.422 4.532 -5.947 1.00 0.00 C HETATM 102 C72 UNL 1 11.804 4.602 -7.308 1.00 0.00 C HETATM 103 O31 UNL 1 11.341 3.333 -7.719 1.00 0.00 O HETATM 104 C73 UNL 1 13.091 5.812 -5.526 1.00 0.00 C HETATM 105 O32 UNL 1 14.444 5.616 -5.435 1.00 0.00 O HETATM 106 C74 UNL 1 12.424 6.389 -4.320 1.00 0.00 C HETATM 107 O33 UNL 1 11.167 6.905 -4.648 1.00 0.00 O HETATM 108 C75 UNL 1 12.393 5.364 -3.222 1.00 0.00 C HETATM 109 O34 UNL 1 13.594 5.459 -2.509 1.00 0.00 O HETATM 110 C76 UNL 1 11.855 2.058 -0.957 1.00 0.00 C HETATM 111 H1 UNL 1 11.388 4.015 0.625 1.00 0.00 H HETATM 112 H2 UNL 1 10.084 3.198 1.500 1.00 0.00 H HETATM 113 H3 UNL 1 9.694 4.288 0.058 1.00 0.00 H HETATM 114 H4 UNL 1 8.318 2.936 0.547 1.00 0.00 H HETATM 115 H5 UNL 1 6.381 2.966 1.426 1.00 0.00 H HETATM 116 H6 UNL 1 4.861 -0.050 -0.308 1.00 0.00 H HETATM 117 H7 UNL 1 3.779 -0.082 1.129 1.00 0.00 H HETATM 118 H8 UNL 1 3.424 0.977 -0.307 1.00 0.00 H HETATM 119 H9 UNL 1 4.246 3.378 2.409 1.00 0.00 H HETATM 120 H10 UNL 1 2.351 1.360 1.291 1.00 0.00 H HETATM 121 H11 UNL 1 2.715 4.669 3.055 1.00 0.00 H HETATM 122 H12 UNL 1 1.026 4.712 3.581 1.00 0.00 H HETATM 123 H13 UNL 1 2.281 3.749 4.559 1.00 0.00 H HETATM 124 H14 UNL 1 0.275 1.576 1.908 1.00 0.00 H HETATM 125 H15 UNL 1 -0.679 3.805 4.004 1.00 0.00 H HETATM 126 H16 UNL 1 -2.810 2.959 3.708 1.00 0.00 H HETATM 127 H17 UNL 1 -1.337 0.981 1.675 1.00 0.00 H HETATM 128 H18 UNL 1 -4.948 0.390 3.127 1.00 0.00 H HETATM 129 H19 UNL 1 -4.377 2.111 3.261 1.00 0.00 H HETATM 130 H20 UNL 1 -5.272 1.570 1.759 1.00 0.00 H HETATM 131 H21 UNL 1 -2.387 -0.664 0.650 1.00 0.00 H HETATM 132 H22 UNL 1 -5.349 -0.565 0.933 1.00 0.00 H HETATM 133 H23 UNL 1 -2.252 -1.646 -1.110 1.00 0.00 H HETATM 134 H24 UNL 1 -2.866 -3.367 -1.265 1.00 0.00 H HETATM 135 H25 UNL 1 -2.316 -2.751 0.309 1.00 0.00 H HETATM 136 H26 UNL 1 -4.928 -3.503 -1.490 1.00 0.00 H HETATM 137 H27 UNL 1 -6.661 -3.959 -1.880 1.00 0.00 H HETATM 138 H28 UNL 1 -7.055 -5.764 -1.717 1.00 0.00 H HETATM 139 H29 UNL 1 -7.069 -5.138 -3.409 1.00 0.00 H HETATM 140 H30 UNL 1 -8.094 -6.577 -2.905 1.00 0.00 H HETATM 141 H31 UNL 1 -10.093 -5.995 -3.424 1.00 0.00 H HETATM 142 H32 UNL 1 -10.651 -5.672 -1.691 1.00 0.00 H HETATM 143 H33 UNL 1 -10.384 -3.675 -4.003 1.00 0.00 H HETATM 144 H34 UNL 1 -11.391 -3.954 -5.603 1.00 0.00 H HETATM 145 H35 UNL 1 -14.941 -4.520 -6.373 1.00 0.00 H HETATM 146 H36 UNL 1 -16.674 -3.885 -4.709 1.00 0.00 H HETATM 147 H37 UNL 1 -15.437 -2.993 -3.767 1.00 0.00 H HETATM 148 H38 UNL 1 -16.116 -2.724 -6.545 1.00 0.00 H HETATM 149 H39 UNL 1 -14.629 -5.396 -3.429 1.00 0.00 H HETATM 150 H40 UNL 1 -16.333 -6.460 -3.990 1.00 0.00 H HETATM 151 H41 UNL 1 -13.927 -7.404 -5.501 1.00 0.00 H HETATM 152 H42 UNL 1 -12.035 -7.395 -3.977 1.00 0.00 H HETATM 153 H43 UNL 1 -11.590 -6.400 -5.901 1.00 0.00 H HETATM 154 H44 UNL 1 -12.687 -6.186 -7.757 1.00 0.00 H HETATM 155 H45 UNL 1 -11.916 -3.509 -1.327 1.00 0.00 H HETATM 156 H46 UNL 1 -11.672 -2.200 -2.588 1.00 0.00 H HETATM 157 H47 UNL 1 -8.514 -1.250 -2.233 1.00 0.00 H HETATM 158 H48 UNL 1 -9.980 -1.413 -3.173 1.00 0.00 H HETATM 159 H49 UNL 1 -10.067 -0.508 -1.595 1.00 0.00 H HETATM 160 H50 UNL 1 -9.493 -2.850 0.650 1.00 0.00 H HETATM 161 H51 UNL 1 -10.807 -1.629 0.282 1.00 0.00 H HETATM 162 H52 UNL 1 -11.096 -3.394 0.197 1.00 0.00 H HETATM 163 H53 UNL 1 -8.993 -0.279 0.356 1.00 0.00 H HETATM 164 H54 UNL 1 -8.935 2.034 -0.021 1.00 0.00 H HETATM 165 H55 UNL 1 -7.212 2.764 2.345 1.00 0.00 H HETATM 166 H56 UNL 1 -7.117 3.480 0.717 1.00 0.00 H HETATM 167 H57 UNL 1 -7.366 5.112 2.148 1.00 0.00 H HETATM 168 H58 UNL 1 -9.850 5.917 5.089 1.00 0.00 H HETATM 169 H59 UNL 1 -11.960 5.053 4.439 1.00 0.00 H HETATM 170 H60 UNL 1 -11.348 4.272 2.965 1.00 0.00 H HETATM 171 H61 UNL 1 -11.549 3.148 5.277 1.00 0.00 H HETATM 172 H62 UNL 1 -11.472 7.053 3.659 1.00 0.00 H HETATM 173 H63 UNL 1 -10.063 8.481 4.433 1.00 0.00 H HETATM 174 H64 UNL 1 -10.424 7.801 1.396 1.00 0.00 H HETATM 175 H65 UNL 1 -11.138 5.701 0.414 1.00 0.00 H HETATM 176 H66 UNL 1 -9.157 5.799 0.376 1.00 0.00 H HETATM 177 H67 UNL 1 -8.509 7.982 0.845 1.00 0.00 H HETATM 178 H68 UNL 1 -9.625 2.159 2.621 1.00 0.00 H HETATM 179 H69 UNL 1 -10.718 1.888 0.722 1.00 0.00 H HETATM 180 H70 UNL 1 -9.965 -0.661 2.750 1.00 0.00 H HETATM 181 H71 UNL 1 -9.483 0.155 4.684 1.00 0.00 H HETATM 182 H72 UNL 1 -7.030 -0.196 2.559 1.00 0.00 H HETATM 183 H73 UNL 1 -7.276 -2.230 3.223 1.00 0.00 H HETATM 184 H74 UNL 1 7.579 -1.965 -0.228 1.00 0.00 H HETATM 185 H75 UNL 1 9.294 -2.737 1.744 1.00 0.00 H HETATM 186 H76 UNL 1 9.822 -0.094 3.178 1.00 0.00 H HETATM 187 H77 UNL 1 10.935 -0.928 2.041 1.00 0.00 H HETATM 188 H78 UNL 1 10.782 -3.536 2.719 1.00 0.00 H HETATM 189 H79 UNL 1 12.294 -5.096 3.426 1.00 0.00 H HETATM 190 H80 UNL 1 14.824 -5.373 3.567 1.00 0.00 H HETATM 191 H81 UNL 1 14.980 -3.621 3.761 1.00 0.00 H HETATM 192 H82 UNL 1 13.564 -4.803 1.597 1.00 0.00 H HETATM 193 H83 UNL 1 13.588 -3.866 5.889 1.00 0.00 H HETATM 194 H84 UNL 1 14.122 -5.877 6.221 1.00 0.00 H HETATM 195 H85 UNL 1 11.134 -5.034 6.569 1.00 0.00 H HETATM 196 H86 UNL 1 11.087 -2.286 6.254 1.00 0.00 H HETATM 197 H87 UNL 1 9.592 -3.591 5.236 1.00 0.00 H HETATM 198 H88 UNL 1 10.506 -6.016 4.960 1.00 0.00 H HETATM 199 H89 UNL 1 8.270 -1.643 4.233 1.00 0.00 H HETATM 200 H90 UNL 1 7.263 -3.546 4.285 1.00 0.00 H HETATM 201 H91 UNL 1 5.760 -1.855 3.504 1.00 0.00 H HETATM 202 H92 UNL 1 6.128 0.159 4.032 1.00 0.00 H HETATM 203 H93 UNL 1 5.306 -1.743 1.261 1.00 0.00 H HETATM 204 H94 UNL 1 6.505 -3.492 0.549 1.00 0.00 H HETATM 205 H95 UNL 1 9.779 -1.622 -1.293 1.00 0.00 H HETATM 206 H96 UNL 1 10.876 -0.759 -0.226 1.00 0.00 H HETATM 207 H97 UNL 1 11.314 -0.976 -1.915 1.00 0.00 H HETATM 208 H98 UNL 1 8.940 -0.115 -3.530 1.00 0.00 H HETATM 209 H99 UNL 1 8.208 -1.000 -2.181 1.00 0.00 H HETATM 210 HA0 UNL 1 7.714 0.731 -2.497 1.00 0.00 H HETATM 211 HA1 UNL 1 9.753 1.598 -3.474 1.00 0.00 H HETATM 212 HA2 UNL 1 10.928 0.252 -3.374 1.00 0.00 H HETATM 213 HA3 UNL 1 12.571 1.803 -2.917 1.00 0.00 H HETATM 214 HA4 UNL 1 13.129 3.461 -3.895 1.00 0.00 H HETATM 215 HA5 UNL 1 13.200 3.737 -5.992 1.00 0.00 H HETATM 216 HA6 UNL 1 12.576 4.866 -8.085 1.00 0.00 H HETATM 217 HA7 UNL 1 10.911 5.268 -7.375 1.00 0.00 H HETATM 218 HA8 UNL 1 12.139 2.764 -7.887 1.00 0.00 H HETATM 219 HA9 UNL 1 12.935 6.522 -6.384 1.00 0.00 H HETATM 220 HB0 UNL 1 14.680 5.302 -4.527 1.00 0.00 H HETATM 221 HB1 UNL 1 13.014 7.280 -3.976 1.00 0.00 H HETATM 222 HB2 UNL 1 10.692 6.236 -5.164 1.00 0.00 H HETATM 223 HB3 UNL 1 11.604 5.634 -2.447 1.00 0.00 H HETATM 224 HB4 UNL 1 13.567 6.172 -1.820 1.00 0.00 H HETATM 225 HB5 UNL 1 12.623 2.770 -0.649 1.00 0.00 H HETATM 226 HB6 UNL 1 12.205 1.065 -0.642 1.00 0.00 H CONECT 1 2 111 112 113 CONECT 2 3 3 110 CONECT 3 4 93 CONECT 4 5 5 114 CONECT 5 6 70 CONECT 6 7 7 115 CONECT 7 8 9 CONECT 8 116 117 118 CONECT 9 10 10 119 CONECT 10 11 120 CONECT 11 12 13 13 CONECT 12 121 122 123 CONECT 13 14 124 CONECT 14 15 15 125 CONECT 15 16 126 CONECT 16 17 17 127 CONECT 17 18 19 CONECT 18 128 129 130 CONECT 19 20 20 131 CONECT 20 21 132 CONECT 21 22 23 23 CONECT 22 133 134 135 CONECT 23 24 136 CONECT 24 25 25 47 CONECT 25 26 137 CONECT 26 27 27 44 CONECT 27 28 29 CONECT 28 138 139 140 CONECT 29 30 141 142 CONECT 30 31 43 143 CONECT 31 32 CONECT 32 33 41 144 CONECT 33 34 CONECT 34 35 37 145 CONECT 35 36 146 147 CONECT 36 148 CONECT 37 38 39 149 CONECT 38 150 CONECT 39 40 41 151 CONECT 40 152 CONECT 41 42 153 CONECT 42 154 CONECT 43 44 155 156 CONECT 44 45 46 CONECT 45 157 158 159 CONECT 46 160 161 162 CONECT 47 48 CONECT 48 49 68 163 CONECT 49 50 CONECT 50 51 64 164 CONECT 51 52 165 166 CONECT 52 53 CONECT 53 54 62 167 CONECT 54 55 CONECT 55 56 58 168 CONECT 56 57 169 170 CONECT 57 171 CONECT 58 59 60 172 CONECT 59 173 CONECT 60 61 62 174 CONECT 61 175 CONECT 62 63 176 CONECT 63 177 CONECT 64 65 66 178 CONECT 65 179 CONECT 66 67 68 180 CONECT 67 181 CONECT 68 69 182 CONECT 69 183 CONECT 70 71 CONECT 71 72 91 184 CONECT 72 73 CONECT 73 74 87 185 CONECT 74 75 186 187 CONECT 75 76 CONECT 76 77 85 188 CONECT 77 78 CONECT 78 79 81 189 CONECT 79 80 190 191 CONECT 80 192 CONECT 81 82 83 193 CONECT 82 194 CONECT 83 84 85 195 CONECT 84 196 CONECT 85 86 197 CONECT 86 198 CONECT 87 88 89 199 CONECT 88 200 CONECT 89 90 91 201 CONECT 90 202 CONECT 91 92 203 CONECT 92 204 CONECT 93 94 95 96 CONECT 94 205 206 207 CONECT 95 208 209 210 CONECT 96 97 211 212 CONECT 97 98 110 213 CONECT 98 99 CONECT 99 100 108 214 CONECT 100 101 CONECT 101 102 104 215 CONECT 102 103 216 217 CONECT 103 218 CONECT 104 105 106 219 CONECT 105 220 CONECT 106 107 108 221 CONECT 107 222 CONECT 108 109 223 CONECT 109 224 CONECT 110 225 226 END SMILES for HMDB0302578 (Protocrocin)C/C(/C=C/C(/C)=C\C(\O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C1=C(C)CC(CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C/C=C(\C)/C=C/C(/C)=C/C(/O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)=C/C1=C(C)CC(CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O INCHI for HMDB0302578 (Protocrocin)InChI=1S/C76H116O34/c1-33(15-17-35(3)19-39(23-43-37(5)21-41(25-75(43,7)8)103-73-65(95)59(89)53(83)47(29-79)107-73)101-71-67(97)61(91)55(85)49(109-71)31-99-69-63(93)57(87)51(81)45(27-77)105-69)13-11-12-14-34(2)16-18-36(4)20-40(24-44-38(6)22-42(26-76(44,9)10)104-74-66(96)60(90)54(84)48(30-80)108-74)102-72-68(98)62(92)56(86)50(110-72)32-100-70-64(94)58(88)52(82)46(28-78)106-70/h11-20,23-24,41-42,45-74,77-98H,21-22,25-32H2,1-10H3/b12-11-,17-15+,18-16+,33-13+,34-14+,35-19-,36-20+,39-23-,40-24-/t41?,42?,45-,46+,47-,48+,49-,50+,51-,52+,53-,54+,55-,56+,57+,58-,59+,60-,61+,62-,63-,64+,65-,66+,67-,68+,69-,70+,71-,72+,73-,74+/m1/s1 3D Structure for HMDB0302578 (Protocrocin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H116O34 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1573.7138 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1572.73480086 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(1Z,3Z,5E,7E,9Z,11E,13E,15E,17Z)-4,7,12,15-tetramethyl-17-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1-(2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)-18-(2,6,6-trimethyl-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(1Z,3Z,5E,7E,9Z,11E,13E,15E,17Z)-4,7,12,15-tetramethyl-17-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1-(2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)-18-(2,6,6-trimethyl-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-2-yl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C/C(/C=C/C(/C)=C\C(\O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C1=C(C)CC(CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C/C=C(\C)/C=C/C(/C)=C/C(/O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)=C/C1=C(C)CC(CC1(C)C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H116O34/c1-33(15-17-35(3)19-39(23-43-37(5)21-41(25-75(43,7)8)103-73-65(95)59(89)53(83)47(29-79)107-73)101-71-67(97)61(91)55(85)49(109-71)31-99-69-63(93)57(87)51(81)45(27-77)105-69)13-11-12-14-34(2)16-18-36(4)20-40(24-44-38(6)22-42(26-76(44,9)10)104-74-66(96)60(90)54(84)48(30-80)108-74)102-72-68(98)62(92)56(86)50(110-72)32-100-70-64(94)58(88)52(82)46(28-78)106-70/h11-20,23-24,41-42,45-74,77-98H,21-22,25-32H2,1-10H3/b12-11-,17-15+,18-16+,33-13+,34-14+,35-19-,36-20+,39-23-,40-24-/t41?,42?,45-,46+,47-,48+,49-,50+,51-,52+,53-,54+,55-,56+,57+,58-,59+,60-,61+,62-,63-,64+,65-,66+,67-,68+,69-,70+,71-,72+,73-,74+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GNMYUWZJQKELSW-LNKLRUIQSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Terpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | 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 | FDB005257 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 59696351 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
