Showing NP-Card for Protocrocin (NP0046621)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 20:08:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 20:08:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0046621 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Protocrocin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Protocrocin 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. Protocrocin is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0046621 (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 SDF for NP0046621 (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
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38 39 1 0 0 0 0
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51 52 2 0 0 0 0
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63 64 2 0 0 0 0
64 65 1 0 0 0 0
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66 67 1 0 0 0 0
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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>
NP0046621
> <DATABASE_NAME>
NP-MRD
> <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
$$$$
PDB for NP0046621 (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 SMILES for NP0046621 (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 NP0046621 (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 NP0046621 (Protocrocin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C76H116O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1573.7138 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1572.73480 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| 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 |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB005257 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
