Showing metabocard for Heterophylliin F (HMDB0032720)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:51:23 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:53:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0032720 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Heterophylliin F | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Heterophylliin F belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Heterophylliin F is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, heterophylliin F has been detected, but not quantified in, nuts. This could make heterophylliin F a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0032720 (Heterophylliin F)
Mrv0541 02241210232D
112123 0 0 0 0 999 V2000
-6.0110 -2.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6562 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3774 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 -1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 -2.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5617 -1.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8508 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8508 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5617 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.0227 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 0.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.0773 1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0880 3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5005 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5005 3.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0866 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5005 1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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108111 1 0 0 0 0
M END
3D MOL for HMDB0032720 (Heterophylliin F)HMDB0032720
RDKit 3D
Heterophylliin F
162173 0 0 0 0 0 0 0 0999 V2000
13.0971 -0.4959 -0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2558 0.7390 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2332 1.4457 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0904 0.8000 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9251 1.2032 0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9898 1.6948 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7520 2.1790 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5914 2.0703 0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 1.3021 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3963 1.2518 2.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6815 0.4735 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3732 0.4635 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3182 -0.1591 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0306 -0.1175 1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 -1.4223 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8428 -1.6648 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8518 -0.6326 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5405 0.5551 1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1777 0.0620 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4625 0.5199 -1.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4448 1.4900 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6774 2.7961 -3.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7215 2.0080 -4.1172 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9682 3.3465 -2.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0834 2.9881 -3.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3582 3.5250 -3.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4084 3.1030 -3.9711 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.5471 4.4615 -2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7806 5.0627 -1.9531 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4591 4.8575 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6130 5.8135 -0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1791 4.3145 -1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1561 4.8001 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4303 3.9956 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4665 4.6041 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2264 5.9640 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
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9.6288 -1.1558 -3.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
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7.3097 -0.1091 -4.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.1353 0.4173 -3.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6897 -1.1384 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9206 -2.3807 0.9682 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7612 -0.2913 1.7843 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6357 0.7464 2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8938 0.2220 2.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8307 0.4112 4.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0787 0.9468 2.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2274 0.3090 2.6987 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4252 1.3945 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6653 2.7430 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7952 3.3358 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0336 4.7020 -1.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
16.7205 2.5625 -2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.5045 1.2030 -2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4666 0.4558 -2.9101 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3864 0.6330 -1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2163 -0.2758 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5118 2.5706 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8011 1.8997 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9399 3.3334 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1225 0.9592 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9167 1.0358 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3984 1.8736 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5747 2.4849 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9974 3.5365 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9702 2.2361 -4.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3367 3.4631 -3.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6179 4.8651 -2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4676 6.2613 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8466 4.0882 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0780 7.5743 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2210 8.6947 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6079 7.9027 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0017 0.5455 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9780 -1.2646 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5229 -4.9752 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7764 -7.0080 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3491 -6.5999 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8522 -2.1577 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8420 -1.8149 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9129 0.0375 1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1099 -4.0365 4.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1820 -6.0874 5.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8749 -8.6201 3.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8680 -7.7071 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5484 -4.1436 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2973 -3.2395 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 -6.0905 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5638 -5.7300 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 -2.8307 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6454 -1.5558 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 -1.9559 -2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4428 -1.5878 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5706 -0.9541 -4.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5730 0.2599 -5.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9469 0.6243 -4.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1241 1.3525 2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9393 -0.8475 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7666 0.6272 4.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0717 2.0108 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9391 0.9932 2.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9251 3.3478 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3416 5.2588 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0270 4.1257 -2.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2874 0.8806 -3.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
15.2552 -0.4344 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
9 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
29 31 2 0
31 32 1 0
31 33 1 0
33 34 1 0
33 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
37 45 1 0
45 46 2 0
45 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 2 0
54 55 1 0
55 56 1 0
55 57 2 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 2 0
49 62 1 0
62 63 1 0
63 64 1 0
64 65 2 0
64 66 1 0
66 67 2 0
67 68 1 0
68 69 1 0
68 70 2 0
70 71 1 0
70 72 1 0
72 73 1 0
72 74 2 0
16 75 2 0
75 76 1 0
76 77 1 0
76 78 2 0
78 79 1 0
78 80 1 0
80 81 1 0
13 82 2 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 2 0
86 87 1 0
87 88 2 0
88 89 1 0
89 90 2 0
90 91 1 0
90 92 1 0
92 93 1 0
92 94 2 0
94 95 1 0
88 96 1 0
96 97 2 0
96 98 1 0
98 99 1 0
99100 1 0
100101 1 0
100102 1 0
102103 1 0
2104 1 0
104105 2 0
105106 1 0
106107 1 0
106108 2 0
108109 1 0
108110 1 0
110111 1 0
110112 2 0
102 4 1 0
112104 1 0
99 6 1 0
86 11 1 0
94 87 1 0
80 15 2 0
62 20 1 0
74 66 1 0
48 22 1 0
61 53 1 0
35 27 1 0
43 36 1 0
4113 1 0
6114 1 0
7115 1 0
7116 1 0
12117 1 0
20118 1 0
22119 1 0
23120 1 0
23121 1 0
28122 1 0
30123 1 0
32124 1 0
34125 1 0
38126 1 0
40127 1 0
42128 1 0
44129 1 0
48130 1 0
49131 1 0
54132 1 0
56133 1 0
58134 1 0
60135 1 0
61136 1 0
62137 1 0
67138 1 0
69139 1 0
71140 1 0
73141 1 0
74142 1 0
75143 1 0
77144 1 0
79145 1 0
81146 1 0
83147 1 0
85148 1 0
89149 1 0
91150 1 0
93151 1 0
95152 1 0
99153 1 0
100154 1 0
101155 1 0
102156 1 0
103157 1 0
105158 1 0
107159 1 0
109160 1 0
111161 1 0
112162 1 0
M END
3D SDF for HMDB0032720 (Heterophylliin F)
Mrv0541 02241210232D
112123 0 0 0 0 999 V2000
-6.0110 -2.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6562 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2285 -0.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 -1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 -2.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2285 -2.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5617 -1.7064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8508 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8508 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5617 -0.0784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 0.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 -0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 0.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2285 -3.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6562 -2.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5047 -2.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5047 -3.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1427 -4.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1427 -4.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 -1.4232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9683 -0.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2602 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.8508 -3.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5617 -4.0440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1427 0.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1427 -0.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5047 -0.5019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5047 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1427 -1.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1427 -2.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8508 -2.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5617 -2.4160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 -3.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 -2.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1914 -0.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0773 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0773 1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0773 2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0773 3.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 3.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3704 4.8126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 -2.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 -1.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 -0.7150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 0.7013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7895 1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4963 1.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2044 1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2044 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0728 3.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8583 2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4275 2.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0556 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4104 3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2629 3.1832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7810 4.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2044 3.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0556 3.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4104 4.6036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 0.0674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3389 1.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 1.6240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 2.4049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 2.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 3.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 3.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5906 1.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3867 1.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0062 2.0817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5972 2.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3947 2.7266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9804 2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7686 1.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9711 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9958 1.5264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1058 2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1058 3.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 4.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 3.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5359 2.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2509 4.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 4.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6933 4.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6064 3.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7766 2.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5662 1.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0880 3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5005 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5005 3.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0866 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5005 1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3227 1.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7366 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3227 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7352 0.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5617 1.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0880 0.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
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4 5 1 0 0 0 0
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14 15 1 0 0 0 0
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25 40 1 0 0 0 0
27 28 1 0 0 0 0
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29 30 1 0 0 0 0
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39 40 1 0 0 0 0
40 41 2 0 0 0 0
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47 77 2 0 0 0 0
48 49 2 0 0 0 0
48 63 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
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52 53 1 0 0 0 0
53 54 2 0 0 0 0
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56 57 2 0 0 0 0
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59 60 1 0 0 0 0
60 61 1 0 0 0 0
60 65 1 0 0 0 0
61 62 1 0 0 0 0
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63 64 2 0 0 0 0
65 66 1 0 0 0 0
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67102 1 0 0 0 0
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74 75 1 0 0 0 0
76 77 1 0 0 0 0
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80 82 1 0 0 0 0
80 83 2 0 0 0 0
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84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 99 1 0 0 0 0
86 87 1 0 0 0 0
86100 1 0 0 0 0
87 88 2 0 0 0 0
87101 1 0 0 0 0
90 91 2 0 0 0 0
90 95 1 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
92 98 1 0 0 0 0
93 94 1 0 0 0 0
93 97 1 0 0 0 0
94 95 2 0 0 0 0
94 96 1 0 0 0 0
102103 1 0 0 0 0
102104 2 0 0 0 0
103105 2 0 0 0 0
103109 1 0 0 0 0
105106 1 0 0 0 0
106107 2 0 0 0 0
106112 1 0 0 0 0
107108 1 0 0 0 0
107110 1 0 0 0 0
108109 2 0 0 0 0
108111 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0032720
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(OC4=C(C=C(O)C(O)=C4O)C(=O)OC4OC5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)C=C3C(=O)OCC2OC1OC(=O)C1=CC(O)=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)109-57-56-34(13-103-62(97)17-7-28(75)42(82)47(87)35(17)36-19(65(100)108-56)9-30(77)43(83)48(36)88)106-68(58(57)110-60(95)15-3-24(71)40(80)25(72)4-15)112-66(101)21-10-31(78)45(85)51(91)54(21)104-32-11-20-38(50(90)46(32)86)37-18(8-29(76)44(84)49(37)89)64(99)107-55-33(12-102-63(20)98)105-67(53(93)52(55)92)111-61(96)16-5-26(73)41(81)27(74)6-16/h1-11,33-34,52-53,55-58,67-93H,12-13H2
> <INCHI_KEY>
MCGBUJRCIHNSPF-UHFFFAOYSA-N
> <FORMULA>
C68H50O44
> <MOLECULAR_WEIGHT>
1571.0982
> <EXACT_MASS>
1570.167494968
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
138.42655013640427
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
25
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.82
> <JCHEM_LOGP>
5.190318413999998
> <ALOGPS_LOGS>
-2.88
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
7.297809858732711
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.55693277605915
> <JCHEM_PKA_STRONGEST_BASIC>
-5.911117228798081
> <JCHEM_POLAR_SURFACE_AREA>
743.8400000000005
> <JCHEM_REFRACTIVITY>
354.32269999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.05e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0032720 (Heterophylliin F)HMDB0032720
RDKit 3D
Heterophylliin F
162173 0 0 0 0 0 0 0 0999 V2000
13.0971 -0.4959 -0.5187 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2558 0.7390 -0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2332 1.4457 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0904 0.8000 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9251 1.2032 0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9898 1.6948 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7520 2.1790 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5914 2.0703 0.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 1.3021 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3963 1.2518 2.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6815 0.4735 0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3732 0.4635 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3182 -0.1591 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0032720 (Heterophylliin F)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 O UNK 0 -11.221 -3.976 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -10.558 -2.526 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -9.760 -1.335 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 -8.171 -1.335 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.509 -2.657 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -8.171 -3.976 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -9.760 -3.976 0.000 0.00 0.00 O+0 HETATM 8 O UNK 0 -15.982 -3.185 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 -14.655 -2.526 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -14.655 -0.937 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -15.982 -0.146 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 -8.171 1.309 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -7.509 -0.013 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.925 -0.013 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.265 1.309 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -9.760 -6.630 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -10.558 -5.308 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -12.142 -5.308 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -12.142 -6.892 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -13.333 -7.549 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -13.333 -9.009 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 -5.925 -2.657 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -5.265 -1.335 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.674 -1.335 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -2.352 -2.125 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.352 -3.714 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -14.655 -6.892 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -15.982 -7.549 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -13.333 1.448 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -13.333 -0.146 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -12.142 -0.937 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -12.142 -2.526 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -13.333 -3.185 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -13.333 -4.510 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -14.655 -5.308 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -15.982 -4.510 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 0.691 -5.837 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 0.691 -4.248 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.633 -3.586 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.633 -2.125 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.691 -1.335 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 2.224 -0.719 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 0.691 0.126 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 2.011 0.785 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 2.011 2.238 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.691 3.031 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.691 4.620 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.011 5.282 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.011 6.733 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.691 7.400 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 0.691 8.984 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 3.340 -4.248 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 1.880 -3.586 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 1.880 -2.125 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 3.340 -1.335 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 3.340 1.309 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 3.340 3.031 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 4.660 2.238 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 5.982 3.031 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 5.982 4.620 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 5.191 5.942 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 3.869 6.604 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 3.469 5.282 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 4.531 3.958 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 7.570 4.620 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 8.233 5.942 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 9.824 5.942 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 5.191 8.593 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 5.982 7.261 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 7.570 7.261 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 8.233 8.593 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -1.954 0.126 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.633 0.785 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.633 2.238 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.954 3.031 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -1.824 4.489 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -0.502 5.282 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -0.502 6.733 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 -1.824 7.400 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -8.569 2.798 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.265 2.849 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -10.055 3.198 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -7.478 3.886 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -10.448 4.687 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -11.937 5.090 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -13.030 4.001 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -12.635 2.510 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -11.146 2.107 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -3.725 2.849 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -5.265 4.389 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -3.931 5.159 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -3.931 6.699 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -5.265 7.469 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -6.600 6.699 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -6.600 5.159 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -7.935 7.469 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -5.265 9.009 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -3.161 8.034 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -12.332 6.578 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -14.516 4.405 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -14.124 2.113 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 11.364 5.942 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 12.134 4.607 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 12.134 7.277 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 11.362 3.278 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 12.134 1.943 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 13.669 1.943 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 14.442 3.278 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 13.669 4.607 0.000 0.00 0.00 C+0 HETATM 110 O UNK 0 14.439 0.608 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 15.982 3.278 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 11.364 0.608 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 32 CONECT 3 2 4 CONECT 4 3 5 13 CONECT 5 4 6 22 CONECT 6 5 7 CONECT 7 6 17 CONECT 8 9 CONECT 9 8 10 33 CONECT 10 9 11 30 CONECT 11 10 CONECT 12 13 80 CONECT 13 4 12 14 CONECT 14 13 15 23 CONECT 15 14 81 CONECT 16 17 CONECT 17 7 16 18 CONECT 18 17 19 34 CONECT 19 18 20 CONECT 20 19 21 27 CONECT 21 20 CONECT 22 5 23 CONECT 23 14 22 24 CONECT 24 23 25 CONECT 25 24 26 40 CONECT 26 25 CONECT 27 20 28 35 CONECT 28 27 CONECT 29 30 CONECT 30 10 29 31 CONECT 31 30 32 CONECT 32 2 31 33 CONECT 33 9 32 34 CONECT 34 18 33 35 CONECT 35 27 34 36 CONECT 36 35 CONECT 37 38 CONECT 38 37 39 53 CONECT 39 38 40 CONECT 40 25 39 41 CONECT 41 40 42 54 CONECT 42 41 43 CONECT 43 42 44 73 CONECT 44 43 45 CONECT 45 44 46 57 CONECT 46 45 47 74 CONECT 47 46 48 77 CONECT 48 47 49 63 CONECT 49 48 50 CONECT 50 49 51 78 CONECT 51 50 CONECT 52 53 CONECT 53 38 52 54 CONECT 54 41 53 55 CONECT 55 54 CONECT 56 57 CONECT 57 45 56 58 CONECT 58 57 59 CONECT 59 58 60 CONECT 60 59 61 65 CONECT 61 60 62 69 CONECT 62 61 63 CONECT 63 48 62 64 CONECT 64 63 CONECT 65 60 66 CONECT 66 65 67 70 CONECT 67 66 102 CONECT 68 69 CONECT 69 61 68 70 CONECT 70 66 69 71 CONECT 71 70 CONECT 72 73 CONECT 73 43 72 74 CONECT 74 46 73 75 CONECT 75 74 CONECT 76 77 CONECT 77 47 76 78 CONECT 78 50 77 79 CONECT 79 78 CONECT 80 12 82 83 CONECT 81 15 89 90 CONECT 82 80 84 88 CONECT 83 80 CONECT 84 82 85 CONECT 85 84 86 99 CONECT 86 85 87 100 CONECT 87 86 88 101 CONECT 88 82 87 CONECT 89 81 CONECT 90 81 91 95 CONECT 91 90 92 CONECT 92 91 93 98 CONECT 93 92 94 97 CONECT 94 93 95 96 CONECT 95 90 94 CONECT 96 94 CONECT 97 93 CONECT 98 92 CONECT 99 85 CONECT 100 86 CONECT 101 87 CONECT 102 67 103 104 CONECT 103 102 105 109 CONECT 104 102 CONECT 105 103 106 CONECT 106 105 107 112 CONECT 107 106 108 110 CONECT 108 107 109 111 CONECT 109 103 108 CONECT 110 107 CONECT 111 108 CONECT 112 106 MASTER 0 0 0 0 0 0 0 0 112 0 246 0 END 3D PDB for HMDB0032720 (Heterophylliin F)COMPND HMDB0032720 HETATM 1 O1 UNL 1 13.097 -0.496 -0.519 1.00 0.00 O HETATM 2 C1 UNL 1 13.256 0.739 -0.439 1.00 0.00 C HETATM 3 O2 UNL 1 12.233 1.446 0.213 1.00 0.00 O HETATM 4 C2 UNL 1 11.090 0.800 0.731 1.00 0.00 C HETATM 5 O3 UNL 1 9.925 1.203 0.087 1.00 0.00 O HETATM 6 C3 UNL 1 8.990 1.695 0.978 1.00 0.00 C HETATM 7 C4 UNL 1 7.752 2.179 0.268 1.00 0.00 C HETATM 8 O4 UNL 1 6.591 2.070 0.936 1.00 0.00 O HETATM 9 C5 UNL 1 5.608 1.302 1.351 1.00 0.00 C HETATM 10 O5 UNL 1 5.396 1.252 2.632 1.00 0.00 O HETATM 11 C6 UNL 1 4.681 0.473 0.557 1.00 0.00 C HETATM 12 C7 UNL 1 3.373 0.464 1.067 1.00 0.00 C HETATM 13 C8 UNL 1 2.318 -0.159 0.453 1.00 0.00 C HETATM 14 O6 UNL 1 1.031 -0.117 1.085 1.00 0.00 O HETATM 15 C9 UNL 1 0.474 -1.422 1.208 1.00 0.00 C HETATM 16 C10 UNL 1 -0.843 -1.665 0.953 1.00 0.00 C HETATM 17 C11 UNL 1 -1.852 -0.633 0.773 1.00 0.00 C HETATM 18 O7 UNL 1 -1.541 0.555 1.023 1.00 0.00 O HETATM 19 O8 UNL 1 -3.149 -0.861 0.349 1.00 0.00 O HETATM 20 C12 UNL 1 -4.178 0.062 0.243 1.00 0.00 C HETATM 21 O9 UNL 1 -4.463 0.520 -1.069 1.00 0.00 O HETATM 22 C13 UNL 1 -5.445 1.490 -0.949 1.00 0.00 C HETATM 23 C14 UNL 1 -5.391 2.631 -1.870 1.00 0.00 C HETATM 24 O10 UNL 1 -6.534 3.030 -2.476 1.00 0.00 O HETATM 25 C15 UNL 1 -7.677 2.796 -3.059 1.00 0.00 C HETATM 26 O11 UNL 1 -7.721 2.008 -4.117 1.00 0.00 O HETATM 27 C16 UNL 1 -8.968 3.347 -2.647 1.00 0.00 C HETATM 28 C17 UNL 1 -10.083 2.988 -3.383 1.00 0.00 C HETATM 29 C18 UNL 1 -11.358 3.525 -3.187 1.00 0.00 C HETATM 30 O12 UNL 1 -12.408 3.103 -3.971 1.00 0.00 O HETATM 31 C19 UNL 1 -11.547 4.462 -2.223 1.00 0.00 C HETATM 32 O13 UNL 1 -12.781 5.063 -1.953 1.00 0.00 O HETATM 33 C20 UNL 1 -10.459 4.857 -1.449 1.00 0.00 C HETATM 34 O14 UNL 1 -10.613 5.813 -0.455 1.00 0.00 O HETATM 35 C21 UNL 1 -9.179 4.314 -1.643 1.00 0.00 C HETATM 36 C22 UNL 1 -8.156 4.800 -0.707 1.00 0.00 C HETATM 37 C23 UNL 1 -7.430 3.996 0.186 1.00 0.00 C HETATM 38 C24 UNL 1 -6.466 4.604 0.977 1.00 0.00 C HETATM 39 C25 UNL 1 -6.226 5.964 0.897 1.00 0.00 C HETATM 40 O15 UNL 1 -5.263 6.599 1.675 1.00 0.00 O HETATM 41 C26 UNL 1 -6.959 6.766 0.007 1.00 0.00 C HETATM 42 O16 UNL 1 -6.705 8.127 -0.054 1.00 0.00 O HETATM 43 C27 UNL 1 -7.916 6.203 -0.791 1.00 0.00 C HETATM 44 O17 UNL 1 -8.672 6.932 -1.680 1.00 0.00 O HETATM 45 C28 UNL 1 -7.665 2.587 0.488 1.00 0.00 C HETATM 46 O18 UNL 1 -7.779 2.333 1.788 1.00 0.00 O HETATM 47 O19 UNL 1 -7.787 1.515 -0.362 1.00 0.00 O HETATM 48 C29 UNL 1 -6.787 0.758 -0.977 1.00 0.00 C HETATM 49 C30 UNL 1 -6.506 -0.589 -0.379 1.00 0.00 C HETATM 50 O20 UNL 1 -7.645 -1.215 0.140 1.00 0.00 O HETATM 51 C31 UNL 1 -7.921 -2.523 -0.278 1.00 0.00 C HETATM 52 O21 UNL 1 -7.103 -3.037 -1.110 1.00 0.00 O HETATM 53 C32 UNL 1 -9.068 -3.291 0.186 1.00 0.00 C HETATM 54 C33 UNL 1 -9.231 -4.581 -0.299 1.00 0.00 C HETATM 55 C34 UNL 1 -10.274 -5.384 0.101 1.00 0.00 C HETATM 56 O22 UNL 1 -10.451 -6.684 -0.383 1.00 0.00 O HETATM 57 C35 UNL 1 -11.170 -4.883 1.006 1.00 0.00 C HETATM 58 O23 UNL 1 -12.250 -5.665 1.449 1.00 0.00 O HETATM 59 C36 UNL 1 -11.014 -3.602 1.490 1.00 0.00 C HETATM 60 O24 UNL 1 -11.931 -3.100 2.409 1.00 0.00 O HETATM 61 C37 UNL 1 -9.958 -2.801 1.078 1.00 0.00 C HETATM 62 C38 UNL 1 -5.480 -0.469 0.777 1.00 0.00 C HETATM 63 O25 UNL 1 -5.271 -1.860 1.093 1.00 0.00 O HETATM 64 C39 UNL 1 -5.607 -2.476 2.259 1.00 0.00 C HETATM 65 O26 UNL 1 -6.121 -1.812 3.164 1.00 0.00 O HETATM 66 C40 UNL 1 -5.351 -3.927 2.407 1.00 0.00 C HETATM 67 C41 UNL 1 -5.668 -4.593 3.559 1.00 0.00 C HETATM 68 C42 UNL 1 -5.442 -5.974 3.677 1.00 0.00 C HETATM 69 O27 UNL 1 -5.780 -6.598 4.869 1.00 0.00 O HETATM 70 C43 UNL 1 -4.897 -6.693 2.640 1.00 0.00 C HETATM 71 O28 UNL 1 -4.667 -8.074 2.751 1.00 0.00 O HETATM 72 C44 UNL 1 -4.575 -6.031 1.480 1.00 0.00 C HETATM 73 O29 UNL 1 -4.035 -6.733 0.434 1.00 0.00 O HETATM 74 C45 UNL 1 -4.803 -4.653 1.368 1.00 0.00 C HETATM 75 C46 UNL 1 -1.265 -2.990 1.069 1.00 0.00 C HETATM 76 C47 UNL 1 -0.424 -4.027 1.427 1.00 0.00 C HETATM 77 O30 UNL 1 -0.928 -5.303 1.518 1.00 0.00 O HETATM 78 C48 UNL 1 0.909 -3.746 1.685 1.00 0.00 C HETATM 79 O31 UNL 1 1.768 -4.757 2.044 1.00 0.00 O HETATM 80 C49 UNL 1 1.342 -2.454 1.574 1.00 0.00 C HETATM 81 O32 UNL 1 2.665 -2.106 1.818 1.00 0.00 O HETATM 82 C50 UNL 1 2.547 -0.807 -0.723 1.00 0.00 C HETATM 83 O33 UNL 1 1.601 -1.451 -1.443 1.00 0.00 O HETATM 84 C51 UNL 1 3.862 -0.815 -1.250 1.00 0.00 C HETATM 85 O34 UNL 1 4.074 -1.496 -2.442 1.00 0.00 O HETATM 86 C52 UNL 1 4.942 -0.175 -0.612 1.00 0.00 C HETATM 87 C53 UNL 1 6.250 -0.363 -1.288 1.00 0.00 C HETATM 88 C54 UNL 1 7.409 -0.882 -0.689 1.00 0.00 C HETATM 89 C55 UNL 1 8.506 -1.128 -1.547 1.00 0.00 C HETATM 90 C56 UNL 1 8.502 -0.887 -2.890 1.00 0.00 C HETATM 91 O35 UNL 1 9.629 -1.156 -3.679 1.00 0.00 O HETATM 92 C57 UNL 1 7.343 -0.368 -3.437 1.00 0.00 C HETATM 93 O36 UNL 1 7.310 -0.109 -4.794 1.00 0.00 O HETATM 94 C58 UNL 1 6.226 -0.104 -2.663 1.00 0.00 C HETATM 95 O37 UNL 1 5.135 0.417 -3.321 1.00 0.00 O HETATM 96 C59 UNL 1 7.690 -1.138 0.691 1.00 0.00 C HETATM 97 O38 UNL 1 7.921 -2.381 0.968 1.00 0.00 O HETATM 98 O39 UNL 1 7.761 -0.291 1.784 1.00 0.00 O HETATM 99 C60 UNL 1 8.636 0.746 2.074 1.00 0.00 C HETATM 100 C61 UNL 1 9.894 0.222 2.776 1.00 0.00 C HETATM 101 O40 UNL 1 9.831 0.411 4.162 1.00 0.00 O HETATM 102 C62 UNL 1 11.079 0.947 2.212 1.00 0.00 C HETATM 103 O41 UNL 1 12.227 0.309 2.699 1.00 0.00 O HETATM 104 C63 UNL 1 14.425 1.394 -0.994 1.00 0.00 C HETATM 105 C64 UNL 1 14.665 2.743 -0.916 1.00 0.00 C HETATM 106 C65 UNL 1 15.795 3.336 -1.476 1.00 0.00 C HETATM 107 O42 UNL 1 16.034 4.702 -1.394 1.00 0.00 O HETATM 108 C66 UNL 1 16.721 2.562 -2.138 1.00 0.00 C HETATM 109 O43 UNL 1 17.863 3.155 -2.705 1.00 0.00 O HETATM 110 C67 UNL 1 16.505 1.203 -2.231 1.00 0.00 C HETATM 111 O44 UNL 1 17.467 0.456 -2.910 1.00 0.00 O HETATM 112 C68 UNL 1 15.386 0.633 -1.675 1.00 0.00 C HETATM 113 H1 UNL 1 11.216 -0.276 0.491 1.00 0.00 H HETATM 114 H2 UNL 1 9.512 2.571 1.494 1.00 0.00 H HETATM 115 H3 UNL 1 7.801 1.900 -0.812 1.00 0.00 H HETATM 116 H4 UNL 1 7.940 3.333 0.163 1.00 0.00 H HETATM 117 H5 UNL 1 3.123 0.959 2.013 1.00 0.00 H HETATM 118 H6 UNL 1 -3.917 1.036 0.753 1.00 0.00 H HETATM 119 H7 UNL 1 -5.398 1.874 0.119 1.00 0.00 H HETATM 120 H8 UNL 1 -4.575 2.485 -2.604 1.00 0.00 H HETATM 121 H9 UNL 1 -4.997 3.537 -1.288 1.00 0.00 H HETATM 122 H10 UNL 1 -9.970 2.236 -4.184 1.00 0.00 H HETATM 123 H11 UNL 1 -13.337 3.463 -3.856 1.00 0.00 H HETATM 124 H12 UNL 1 -13.618 4.865 -2.438 1.00 0.00 H HETATM 125 H13 UNL 1 -11.468 6.261 -0.233 1.00 0.00 H HETATM 126 H14 UNL 1 -5.847 4.088 1.713 1.00 0.00 H HETATM 127 H15 UNL 1 -5.078 7.574 1.627 1.00 0.00 H HETATM 128 H16 UNL 1 -7.221 8.695 -0.685 1.00 0.00 H HETATM 129 H17 UNL 1 -8.608 7.903 -1.819 1.00 0.00 H HETATM 130 H18 UNL 1 -7.002 0.546 -2.036 1.00 0.00 H HETATM 131 H19 UNL 1 -5.978 -1.265 -1.096 1.00 0.00 H HETATM 132 H20 UNL 1 -8.523 -4.975 -1.020 1.00 0.00 H HETATM 133 H21 UNL 1 -9.776 -7.008 -1.050 1.00 0.00 H HETATM 134 H22 UNL 1 -12.349 -6.600 1.089 1.00 0.00 H HETATM 135 H23 UNL 1 -11.852 -2.158 2.779 1.00 0.00 H HETATM 136 H24 UNL 1 -9.842 -1.815 1.451 1.00 0.00 H HETATM 137 H25 UNL 1 -5.913 0.038 1.619 1.00 0.00 H HETATM 138 H26 UNL 1 -6.110 -4.037 4.390 1.00 0.00 H HETATM 139 H27 UNL 1 -6.182 -6.087 5.634 1.00 0.00 H HETATM 140 H28 UNL 1 -4.875 -8.620 3.569 1.00 0.00 H HETATM 141 H29 UNL 1 -3.868 -7.707 0.459 1.00 0.00 H HETATM 142 H30 UNL 1 -4.548 -4.144 0.453 1.00 0.00 H HETATM 143 H31 UNL 1 -2.297 -3.239 0.876 1.00 0.00 H HETATM 144 H32 UNL 1 -0.377 -6.090 1.767 1.00 0.00 H HETATM 145 H33 UNL 1 1.564 -5.730 2.135 1.00 0.00 H HETATM 146 H34 UNL 1 3.310 -2.831 2.086 1.00 0.00 H HETATM 147 H35 UNL 1 0.645 -1.556 -1.298 1.00 0.00 H HETATM 148 H36 UNL 1 3.311 -1.956 -2.914 1.00 0.00 H HETATM 149 H37 UNL 1 9.443 -1.588 -1.161 1.00 0.00 H HETATM 150 H38 UNL 1 9.571 -0.954 -4.655 1.00 0.00 H HETATM 151 H39 UNL 1 6.573 0.260 -5.329 1.00 0.00 H HETATM 152 H40 UNL 1 4.947 0.624 -4.232 1.00 0.00 H HETATM 153 H41 UNL 1 8.124 1.352 2.883 1.00 0.00 H HETATM 154 H42 UNL 1 9.939 -0.847 2.570 1.00 0.00 H HETATM 155 H43 UNL 1 10.767 0.627 4.434 1.00 0.00 H HETATM 156 H44 UNL 1 11.072 2.011 2.500 1.00 0.00 H HETATM 157 H45 UNL 1 12.939 0.993 2.813 1.00 0.00 H HETATM 158 H46 UNL 1 13.925 3.348 -0.391 1.00 0.00 H HETATM 159 H47 UNL 1 15.342 5.259 -0.896 1.00 0.00 H HETATM 160 H48 UNL 1 18.027 4.126 -2.639 1.00 0.00 H HETATM 161 H49 UNL 1 18.287 0.881 -3.311 1.00 0.00 H HETATM 162 H50 UNL 1 15.255 -0.434 -1.774 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 104 CONECT 3 4 CONECT 4 5 102 113 CONECT 5 6 CONECT 6 7 99 114 CONECT 7 8 115 116 CONECT 8 9 CONECT 9 10 10 11 CONECT 11 12 12 86 CONECT 12 13 117 CONECT 13 14 82 82 CONECT 14 15 CONECT 15 16 80 80 CONECT 16 17 75 75 CONECT 17 18 18 19 CONECT 19 20 CONECT 20 21 62 118 CONECT 21 22 CONECT 22 23 48 119 CONECT 23 24 120 121 CONECT 24 25 CONECT 25 26 26 27 CONECT 27 28 28 35 CONECT 28 29 122 CONECT 29 30 31 31 CONECT 30 123 CONECT 31 32 33 CONECT 32 124 CONECT 33 34 35 35 CONECT 34 125 CONECT 35 36 CONECT 36 37 37 43 CONECT 37 38 45 CONECT 38 39 39 126 CONECT 39 40 41 CONECT 40 127 CONECT 41 42 43 43 CONECT 42 128 CONECT 43 44 CONECT 44 129 CONECT 45 46 46 47 CONECT 47 48 CONECT 48 49 130 CONECT 49 50 62 131 CONECT 50 51 CONECT 51 52 52 53 CONECT 53 54 54 61 CONECT 54 55 132 CONECT 55 56 57 57 CONECT 56 133 CONECT 57 58 59 CONECT 58 134 CONECT 59 60 61 61 CONECT 60 135 CONECT 61 136 CONECT 62 63 137 CONECT 63 64 CONECT 64 65 65 66 CONECT 66 67 67 74 CONECT 67 68 138 CONECT 68 69 70 70 CONECT 69 139 CONECT 70 71 72 CONECT 71 140 CONECT 72 73 74 74 CONECT 73 141 CONECT 74 142 CONECT 75 76 143 CONECT 76 77 78 78 CONECT 77 144 CONECT 78 79 80 CONECT 79 145 CONECT 80 81 CONECT 81 146 CONECT 82 83 84 CONECT 83 147 CONECT 84 85 86 86 CONECT 85 148 CONECT 86 87 CONECT 87 88 88 94 CONECT 88 89 96 CONECT 89 90 90 149 CONECT 90 91 92 CONECT 91 150 CONECT 92 93 94 94 CONECT 93 151 CONECT 94 95 CONECT 95 152 CONECT 96 97 97 98 CONECT 98 99 CONECT 99 100 153 CONECT 100 101 102 154 CONECT 101 155 CONECT 102 103 156 CONECT 103 157 CONECT 104 105 105 112 CONECT 105 106 158 CONECT 106 107 108 108 CONECT 107 159 CONECT 108 109 110 CONECT 109 160 CONECT 110 111 112 112 CONECT 111 161 CONECT 112 162 END SMILES for HMDB0032720 (Heterophylliin F)OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(OC4=C(C=C(O)C(O)=C4O)C(=O)OC4OC5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)C=C3C(=O)OCC2OC1OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI for HMDB0032720 (Heterophylliin F)InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)109-57-56-34(13-103-62(97)17-7-28(75)42(82)47(87)35(17)36-19(65(100)108-56)9-30(77)43(83)48(36)88)106-68(58(57)110-60(95)15-3-24(71)40(80)25(72)4-15)112-66(101)21-10-31(78)45(85)51(91)54(21)104-32-11-20-38(50(90)46(32)86)37-18(8-29(76)44(84)49(37)89)64(99)107-55-33(12-102-63(20)98)105-67(53(93)52(55)92)111-61(96)16-5-26(73)41(81)27(74)6-16/h1-11,33-34,52-53,55-58,67-93H,12-13H2 3D Structure for HMDB0032720 (Heterophylliin F) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H50O44 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1571.0982 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1570.167494968 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-13-yl 2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1C(O)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(OC4=C(C=C(O)C(O)=C4O)C(=O)OC4OC5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC5C(OC(=O)C5=CC(O)=C(O)C(O)=C5)C4OC(=O)C4=CC(O)=C(O)C(O)=C4)C=C3C(=O)OCC2OC1OC(=O)C1=CC(O)=C(O)C(O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)109-57-56-34(13-103-62(97)17-7-28(75)42(82)47(87)35(17)36-19(65(100)108-56)9-30(77)43(83)48(36)88)106-68(58(57)110-60(95)15-3-24(71)40(80)25(72)4-15)112-66(101)21-10-31(78)45(85)51(91)54(21)104-32-11-20-38(50(90)46(32)86)37-18(8-29(76)44(84)49(37)89)64(99)107-55-33(12-102-63(20)98)105-67(53(93)52(55)92)111-61(96)16-5-26(73)41(81)27(74)6-16/h1-11,33-34,52-53,55-58,67-93H,12-13H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MCGBUJRCIHNSPF-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | FDB010681 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131751290 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
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Enzymes
- General function:
- Lipid transport and metabolism
- Specific function:
- Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
- Gene Name:
- CES1
- Uniprot ID:
- P23141
- Molecular weight:
- 62520.62
Reactions
| Heterophylliin F → 2-{[3,4,5,11,12,22,23-heptahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid | details |
| Heterophylliin F → 3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate | details |