Showing metabocard for Eugeniflorin D2 (HMDB0029805)
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:32:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:52:18 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0029805 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Eugeniflorin D2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Eugeniflorin D2 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. Eugeniflorin D2 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, eugeniflorin D2 has been detected, but not quantified in, fruits. This could make eugeniflorin D2 a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0029805 (Eugeniflorin D2)
Mrv0541 02241216172D
113126 0 0 0 0 999 V2000
-5.3094 6.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 5.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 6.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0222 6.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 4.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 4.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 5.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 1.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 6.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 4.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 7.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 1.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 0.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0029805 (Eugeniflorin D2)HMDB0029805
RDKit 3D
Eugeniflorin D2
161174 0 0 0 0 0 0 0 0999 V2000
-5.2182 5.5297 -3.5649 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3464 4.9557 -2.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0294 3.6317 -2.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5067 2.4407 -2.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0499 1.5446 -3.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1553 1.6420 -4.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1100 0.2645 -2.9642 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 -0.1801 -2.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1643 -2.0966 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9488 -5.1281 -2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0479 -5.1820 -1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 -5.6157 -2.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6182 3.9256 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0009 2.6193 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3162 2.4113 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1968 3.5179 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0374 1.1261 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.3971 -3.1803 2.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7937 -2.1459 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0428 -2.2068 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3774 -7.4430 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 -6.9585 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1791 -5.6925 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7690 -6.6639 -5.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7776 -6.2781 -6.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -5.2150 -4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 -2.5386 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0967 -0.5608 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 -0.1849 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8084 -1.2549 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2414 1.2652 -2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6406 0.2826 -3.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1316 3.2928 -3.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6943 6.4902 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2379 1.7674 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2251 4.0524 0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5891 5.8379 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6129 7.0963 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8831 -1.1729 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1333 -3.0330 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 -1.4404 3.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0104 -0.3709 5.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9014 -3.5096 7.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6972 -4.9736 6.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6881 -4.8944 2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1542 2.3122 3.6681 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
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5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
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11 13 1 0
13 14 2 0
14 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
17 19 1 0
19 20 1 0
19 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
26 28 2 0
28 29 1 0
25 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
34 36 1 0
36 37 1 0
36 38 2 0
38 39 1 0
32 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 2 0
50 52 1 0
52 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 1 0
56 58 1 0
58 59 1 0
59 60 2 0
60 61 1 0
61 62 2 0
62 63 1 0
62 64 1 0
64 65 1 0
64 66 2 0
66 67 1 0
61 68 1 0
68 69 2 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 2 0
74 76 1 0
76 77 2 0
77 78 1 0
78 79 1 0
78 80 2 0
80 81 1 0
80 82 1 0
82 83 1 0
82 84 2 0
55 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
88 90 1 0
90 91 2 0
91 92 1 0
92 93 2 0
92 94 1 0
94 95 1 0
94 96 1 0
23 97 1 0
97 98 2 0
97 99 1 0
99100 1 0
100101 1 0
101102 1 0
102103 1 0
103104 2 0
103105 1 0
105106 2 0
106107 1 0
107108 1 0
107109 2 0
109110 1 0
109111 1 0
111112 1 0
111113 2 0
90 2 1 0
113105 1 0
101 4 1 0
100 8 1 0
21 13 1 0
28 22 1 0
38 31 1 0
72 43 1 0
84 76 1 0
94 86 1 0
71 47 1 0
58 52 2 0
66 59 1 0
89 54 1 0
4114 1 0
5115 1 0
6116 1 0
8117 1 0
9118 1 0
9119 1 0
14120 1 0
16121 1 0
18122 1 0
20123 1 0
24124 1 0
27125 1 0
29126 1 0
33127 1 0
35128 1 0
37129 1 0
39130 1 0
43131 1 0
44132 1 0
45133 1 0
47134 1 0
48135 1 0
48136 1 0
53137 1 0
57138 1 0
60139 1 0
63140 1 0
65141 1 0
67142 1 0
71143 1 0
72144 1 0
77145 1 0
79146 1 0
81147 1 0
83148 1 0
84149 1 0
87150 1 0
88151 1 0
91152 1 0
95153 1 0
96154 1 0
100155 1 0
101156 1 0
106157 1 0
108158 1 0
110159 1 0
112160 1 0
113161 1 0
M END
3D SDF for HMDB0029805 (Eugeniflorin D2)
Mrv0541 02241216172D
113126 0 0 0 0 999 V2000
-5.3094 6.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 5.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 6.4313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0222 6.4313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 4.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0255 4.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 5.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 1.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 6.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2338 4.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5966 7.2563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3197 2.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1617 3.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1617 1.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1186 2.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1617 0.9998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9436 2.8048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 0.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 5.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6462 4.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1617 -1.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1617 -3.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 -3.9037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.7486 -2.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7486 -1.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5475 -3.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1675 -2.7553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4580 -3.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1675 -1.9369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8836 -3.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4580 -1.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0255 -0.6864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4580 -0.7062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -4.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1708 -4.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -5.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4580 -5.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1708 -5.2335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4580 -6.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4580 0.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7387 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 1.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9726 0.7325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4580 1.7621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3919 2.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9726 1.5542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7387 1.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4580 2.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 -0.6171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 5.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1352 5.8605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7852 4.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7852 5.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 4.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 5.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0160 3.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6036 5.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8376 5.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0160 6.5666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 0.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.5475 -2.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5082 -4.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 -4.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2965 -5.4513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2802 -6.4611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0292 -5.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 -6.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1617 -2.4947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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40 42 1 0 0 0 0
42 80 1 0 0 0 0
42 88 2 0 0 0 0
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43 90 2 0 0 0 0
46 47 1 0 0 0 0
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47 50 1 0 0 0 0
47 51 1 0 0 0 0
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50 52 1 0 0 0 0
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52113 1 0 0 0 0
53 58 1 0 0 0 0
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55 56 1 0 0 0 0
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58100 1 0 0 0 0
58102 2 0 0 0 0
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60 63 2 0 0 0 0
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62101 2 0 0 0 0
63 65 1 0 0 0 0
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72 73 2 0 0 0 0
72111 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
74 76 1 0 0 0 0
78 79 1 0 0 0 0
78 80 1 0 0 0 0
79 81 1 0 0 0 0
79 82 1 0 0 0 0
80 86 2 0 0 0 0
81 83 1 0 0 0 0
81 84 1 0 0 0 0
81 85 1 0 0 0 0
83 86 1 0 0 0 0
83 87 2 0 0 0 0
89 91 2 0 0 0 0
89 92 1 0 0 0 0
91 93 1 0 0 0 0
92 96 2 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
94 96 1 0 0 0 0
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96 98 1 0 0 0 0
100103 2 0 0 0 0
100107 1 0 0 0 0
103104 1 0 0 0 0
104105 2 0 0 0 0
104108 1 0 0 0 0
105106 1 0 0 0 0
105109 1 0 0 0 0
106107 2 0 0 0 0
106110 1 0 0 0 0
111112 2 0 0 0 0
111113 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0029805
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)OC5C(O)OC6COC(=O)C7=CC8=C(OC9(O)C(O8)C(=CC(=O)C9(O)O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2OC(=O)C3=C4)C(O)=C7C1=CC(=C(O)C(O)=C1O)C(=O)OC6C5OC(=O)C1=CC(O)=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C68H48O45/c69-22-1-13(2-23(70)38(22)78)57(88)109-52-50-30-11-101-59(90)16-6-26(73)40(80)43(83)34(16)35-18(61(92)107-50)8-28(42(82)44(35)84)103-48-20(7-27(74)41(81)47(48)87)63(94)111-54-53(110-58(89)14-3-24(71)39(79)25(72)4-14)51-31(106-65(54)96)12-102-60(91)17-9-29-49(45(85)33(17)15-5-19(62(93)108-51)37(77)46(86)36(15)76)113-68(100)56(104-29)21(10-32(75)67(68,98)99)64(95)112-55(52)66(97)105-30/h1-10,30-31,50-56,65-66,69-74,76-87,96-100H,11-12H2
> <INCHI_KEY>
GVAZVNNLUHMGOF-UHFFFAOYSA-N
> <FORMULA>
C68H48O45
> <MOLECULAR_WEIGHT>
1585.0817
> <EXACT_MASS>
1584.146759526
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
138.66169043318428
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
23
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,5,6,12,19,20,21,24,29,30,30,37,45,46,47,50,51-heptadecahydroxy-9,17,31,34,42,54,61-heptaoxo-65-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,27,35,38,41,55,58,62-undecaoxadodecacyclo[34.15.6.5¹⁴,²⁶.1¹¹,¹⁵.1¹⁸,²².1²⁵,²⁹.0³,⁸.0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³.0²³,⁶⁰]pentahexaconta-1(51),3,5,7,18,20,22(64),23,25,32,43(48),44,46,49,52,59-hexadecaen-57-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
3.16
> <JCHEM_LOGP>
4.3113883223333325
> <ALOGPS_LOGS>
-2.40
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
7.008648834809153
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.456296768424288
> <JCHEM_PKA_STRONGEST_BASIC>
-4.346312236686701
> <JCHEM_POLAR_SURFACE_AREA>
738.9100000000005
> <JCHEM_REFRACTIVITY>
349.9185999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.29e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,5,6,12,19,20,21,24,29,30,30,37,45,46,47,50,51-heptadecahydroxy-9,17,31,34,42,54,61-heptaoxo-65-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,27,35,38,41,55,58,62-undecaoxadodecacyclo[34.15.6.5¹⁴,²⁶.1¹¹,¹⁵.1¹⁸,²².1²⁵,²⁹.0³,⁸.0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³.0²³,⁶⁰]pentahexaconta-1(51),3,5,7,18,20,22(64),23,25,32,43(48),44,46,49,52,59-hexadecaen-57-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0029805 (Eugeniflorin D2)HMDB0029805
RDKit 3D
Eugeniflorin D2
161174 0 0 0 0 0 0 0 0999 V2000
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M END
PDB for HMDB0029805 (Eugeniflorin D2)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 -9.911 11.241 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -9.911 9.701 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.580 12.005 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -11.241 12.005 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -8.580 8.925 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 -11.248 8.925 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -7.250 9.701 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.580 3.634 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -7.250 11.241 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.036 8.993 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -8.580 13.545 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -9.911 2.858 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -7.250 2.858 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -9.911 1.312 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 -11.248 3.628 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -8.580 0.542 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -11.248 0.542 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -7.250 1.312 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -8.580 -0.998 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -5.710 2.858 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.580 -2.538 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -9.892 -3.326 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.268 -3.326 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -9.892 -4.860 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -11.235 -2.569 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -8.580 -5.611 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -11.223 -5.630 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -7.268 -4.860 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -8.580 -7.145 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.932 -2.569 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.488 7.077 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -4.330 5.236 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 0.302 7.077 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -3.080 8.636 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.488 3.406 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.316 4.349 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 0.302 3.406 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -2.488 4.946 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 2.088 5.236 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 0.302 1.866 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 3.628 5.236 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 5.655 0.185 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 1.029 9.609 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.806 7.656 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -4.706 8.223 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.488 -2.532 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.330 -4.373 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 0.302 -2.532 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 -2.488 -0.992 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.488 -6.197 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.441 -2.963 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 0.302 -6.197 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.579 -7.287 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 2.088 -4.373 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 2.088 -5.913 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 3.425 -6.683 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -5.932 -1.029 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.488 -8.377 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.997 -5.143 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 8.322 -5.913 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.997 -3.616 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 4.755 -5.913 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 9.646 -5.143 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 8.322 -7.447 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 9.646 -3.616 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 10.983 -5.913 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 8.322 -2.858 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 11.248 -1.281 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 8.322 -1.318 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 6.991 -8.223 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 9.652 -8.223 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 6.991 -9.769 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 8.322 -10.545 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 9.652 -9.769 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 8.322 -12.079 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 10.989 -10.545 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 10.989 -7.459 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 8.322 0.222 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 9.664 0.967 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 6.979 0.967 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 9.664 2.501 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 11.149 1.367 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 8.322 3.289 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 10.065 3.985 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 11.149 2.901 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 6.979 2.501 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 8.322 4.829 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 4.885 -1.152 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 2.569 9.609 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 0.252 10.940 0.000 0.00 0.00 O+0 HETATM 91 C UNK 0 3.332 8.279 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 3.332 10.927 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 4.860 8.279 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 5.624 9.609 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 5.630 6.948 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 4.860 10.927 0.000 0.00 0.00 C+0 HETATM 97 O UNK 0 7.164 9.609 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 5.630 12.258 0.000 0.00 0.00 O+0 HETATM 99 O UNK 0 -4.737 1.626 0.000 0.00 0.00 O+0 HETATM 100 C UNK 0 -3.579 -9.467 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 4.755 -4.373 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -0.949 -8.377 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 -5.069 -9.079 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 -6.153 -10.176 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -5.747 -11.666 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -4.256 -12.061 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -3.172 -10.970 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 -7.644 -9.788 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -6.831 -12.757 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -3.856 -13.545 0.000 0.00 0.00 O+0 HETATM 111 C UNK 0 5.655 -10.539 0.000 0.00 0.00 C+0 HETATM 112 O UNK 0 5.655 -12.079 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 0.302 -4.657 0.000 0.00 0.00 O+0 CONECT 1 2 3 4 CONECT 2 1 5 6 CONECT 3 1 9 11 CONECT 4 1 CONECT 5 2 7 8 CONECT 6 2 CONECT 7 5 9 10 CONECT 8 5 12 13 CONECT 9 3 7 CONECT 10 7 44 45 CONECT 11 3 CONECT 12 8 14 15 CONECT 13 8 18 20 CONECT 14 12 16 17 CONECT 15 12 CONECT 16 14 18 19 CONECT 17 14 CONECT 18 13 16 CONECT 19 16 21 CONECT 20 13 99 36 CONECT 21 19 22 23 CONECT 22 21 24 25 CONECT 23 21 28 30 CONECT 24 22 26 27 CONECT 25 22 CONECT 26 24 28 29 CONECT 27 24 CONECT 28 23 26 CONECT 29 26 CONECT 30 23 57 51 CONECT 31 32 33 34 CONECT 32 31 35 36 CONECT 33 31 39 CONECT 34 31 45 CONECT 35 32 37 38 CONECT 36 20 32 CONECT 37 35 39 40 CONECT 38 35 43 CONECT 39 33 37 41 CONECT 40 37 42 CONECT 41 39 CONECT 42 40 80 88 CONECT 43 38 89 90 CONECT 44 10 CONECT 45 10 34 CONECT 46 47 48 49 CONECT 47 46 50 51 CONECT 48 46 54 CONECT 49 46 CONECT 50 47 52 53 CONECT 51 30 47 CONECT 52 50 54 113 CONECT 53 50 58 CONECT 54 48 52 55 CONECT 55 54 56 CONECT 56 55 62 CONECT 57 30 CONECT 58 53 100 102 CONECT 59 60 61 62 CONECT 60 59 63 64 CONECT 61 59 67 CONECT 62 56 59 101 CONECT 63 60 65 66 CONECT 64 60 70 71 CONECT 65 63 67 68 CONECT 66 63 CONECT 67 61 65 69 CONECT 68 65 79 CONECT 69 67 78 CONECT 70 64 72 CONECT 71 64 74 77 CONECT 72 70 73 111 CONECT 73 72 74 75 CONECT 74 71 73 76 CONECT 75 73 CONECT 76 74 CONECT 77 71 CONECT 78 69 79 80 CONECT 79 68 78 81 82 CONECT 80 42 78 86 CONECT 81 79 83 84 85 CONECT 82 79 CONECT 83 81 86 87 CONECT 84 81 CONECT 85 81 CONECT 86 80 83 CONECT 87 83 CONECT 88 42 CONECT 89 43 91 92 CONECT 90 43 CONECT 91 89 93 CONECT 92 89 96 CONECT 93 91 94 95 CONECT 94 93 96 97 CONECT 95 93 CONECT 96 92 94 98 CONECT 97 94 CONECT 98 96 CONECT 99 20 CONECT 100 58 103 107 CONECT 101 62 CONECT 102 58 CONECT 103 100 104 CONECT 104 103 105 108 CONECT 105 104 106 109 CONECT 106 105 107 110 CONECT 107 100 106 CONECT 108 104 CONECT 109 105 CONECT 110 106 CONECT 111 72 112 113 CONECT 112 111 CONECT 113 52 111 MASTER 0 0 0 0 0 0 0 0 113 0 252 0 END 3D PDB for HMDB0029805 (Eugeniflorin D2)COMPND HMDB0029805 HETATM 1 O1 UNL 1 -5.218 5.530 -3.565 1.00 0.00 O HETATM 2 C1 UNL 1 -4.346 4.956 -2.755 1.00 0.00 C HETATM 3 O2 UNL 1 -4.029 3.632 -2.853 1.00 0.00 O HETATM 4 C2 UNL 1 -4.507 2.441 -2.351 1.00 0.00 C HETATM 5 C3 UNL 1 -5.050 1.545 -3.494 1.00 0.00 C HETATM 6 O3 UNL 1 -4.155 1.642 -4.569 1.00 0.00 O HETATM 7 O4 UNL 1 -5.110 0.265 -2.964 1.00 0.00 O HETATM 8 C4 UNL 1 -3.795 -0.180 -2.959 1.00 0.00 C HETATM 9 C5 UNL 1 -3.891 -1.716 -2.814 1.00 0.00 C HETATM 10 O5 UNL 1 -4.237 -1.950 -1.541 1.00 0.00 O HETATM 11 C6 UNL 1 -5.164 -2.097 -0.619 1.00 0.00 C HETATM 12 O6 UNL 1 -6.405 -1.707 -0.710 1.00 0.00 O HETATM 13 C7 UNL 1 -4.867 -2.747 0.654 1.00 0.00 C HETATM 14 C8 UNL 1 -5.860 -2.701 1.632 1.00 0.00 C HETATM 15 C9 UNL 1 -5.773 -3.322 2.853 1.00 0.00 C HETATM 16 O7 UNL 1 -6.822 -3.221 3.779 1.00 0.00 O HETATM 17 C10 UNL 1 -4.643 -4.031 3.126 1.00 0.00 C HETATM 18 O8 UNL 1 -4.540 -4.668 4.358 1.00 0.00 O HETATM 19 C11 UNL 1 -3.655 -4.092 2.188 1.00 0.00 C HETATM 20 O9 UNL 1 -2.531 -4.851 2.574 1.00 0.00 O HETATM 21 C12 UNL 1 -3.702 -3.468 0.930 1.00 0.00 C HETATM 22 C13 UNL 1 -2.507 -3.631 0.124 1.00 0.00 C HETATM 23 C14 UNL 1 -1.689 -2.588 -0.451 1.00 0.00 C HETATM 24 C15 UNL 1 -0.635 -2.964 -1.236 1.00 0.00 C HETATM 25 C16 UNL 1 -0.319 -4.308 -1.487 1.00 0.00 C HETATM 26 C17 UNL 1 -1.136 -5.311 -0.904 1.00 0.00 C HETATM 27 O10 UNL 1 -0.912 -6.674 -1.090 1.00 0.00 O HETATM 28 C18 UNL 1 -2.196 -4.959 -0.124 1.00 0.00 C HETATM 29 O11 UNL 1 -2.972 -5.994 0.428 1.00 0.00 O HETATM 30 O12 UNL 1 0.693 -4.778 -2.237 1.00 0.00 O HETATM 31 C19 UNL 1 1.949 -5.128 -2.519 1.00 0.00 C HETATM 32 C20 UNL 1 3.048 -5.182 -1.692 1.00 0.00 C HETATM 33 C21 UNL 1 4.305 -5.616 -2.204 1.00 0.00 C HETATM 34 C22 UNL 1 4.467 -5.978 -3.499 1.00 0.00 C HETATM 35 O13 UNL 1 5.674 -6.401 -4.031 1.00 0.00 O HETATM 36 C23 UNL 1 3.386 -5.927 -4.342 1.00 0.00 C HETATM 37 O14 UNL 1 3.554 -6.301 -5.690 1.00 0.00 O HETATM 38 C24 UNL 1 2.174 -5.516 -3.865 1.00 0.00 C HETATM 39 O15 UNL 1 1.147 -5.506 -4.817 1.00 0.00 O HETATM 40 C25 UNL 1 3.072 -4.780 -0.273 1.00 0.00 C HETATM 41 O16 UNL 1 3.438 -5.690 0.538 1.00 0.00 O HETATM 42 O17 UNL 1 2.730 -3.488 0.215 1.00 0.00 O HETATM 43 C26 UNL 1 3.196 -2.348 -0.403 1.00 0.00 C HETATM 44 C27 UNL 1 2.570 -1.063 -0.062 1.00 0.00 C HETATM 45 O18 UNL 1 1.279 -1.110 0.288 1.00 0.00 O HETATM 46 O19 UNL 1 2.739 -0.237 -1.190 1.00 0.00 O HETATM 47 C28 UNL 1 3.989 -0.390 -1.742 1.00 0.00 C HETATM 48 C29 UNL 1 4.267 0.762 -2.690 1.00 0.00 C HETATM 49 O20 UNL 1 3.290 1.693 -2.781 1.00 0.00 O HETATM 50 C30 UNL 1 2.834 2.894 -3.084 1.00 0.00 C HETATM 51 O21 UNL 1 3.399 3.420 -4.187 1.00 0.00 O HETATM 52 C31 UNL 1 1.781 3.619 -2.271 1.00 0.00 C HETATM 53 C32 UNL 1 0.470 3.836 -2.605 1.00 0.00 C HETATM 54 C33 UNL 1 -0.285 4.718 -1.841 1.00 0.00 C HETATM 55 C34 UNL 1 0.224 5.399 -0.746 1.00 0.00 C HETATM 56 C35 UNL 1 1.535 5.207 -0.360 1.00 0.00 C HETATM 57 O22 UNL 1 2.123 5.837 0.708 1.00 0.00 O HETATM 58 C36 UNL 1 2.284 4.330 -1.105 1.00 0.00 C HETATM 59 C37 UNL 1 3.618 3.926 -0.467 1.00 0.00 C HETATM 60 C38 UNL 1 4.001 2.619 -0.148 1.00 0.00 C HETATM 61 C39 UNL 1 5.316 2.411 0.212 1.00 0.00 C HETATM 62 C40 UNL 1 6.197 3.518 0.260 1.00 0.00 C HETATM 63 O23 UNL 1 7.526 3.371 0.620 1.00 0.00 O HETATM 64 C41 UNL 1 5.817 4.806 -0.039 1.00 0.00 C HETATM 65 O24 UNL 1 6.631 5.913 -0.001 1.00 0.00 O HETATM 66 C42 UNL 1 4.481 5.002 -0.414 1.00 0.00 C HETATM 67 O25 UNL 1 4.064 6.288 -0.724 1.00 0.00 O HETATM 68 C43 UNL 1 6.037 1.126 0.433 1.00 0.00 C HETATM 69 O26 UNL 1 7.038 1.160 1.259 1.00 0.00 O HETATM 70 O27 UNL 1 5.844 -0.108 -0.079 1.00 0.00 O HETATM 71 C44 UNL 1 5.123 -0.852 -0.932 1.00 0.00 C HETATM 72 C45 UNL 1 4.712 -2.224 -0.301 1.00 0.00 C HETATM 73 O28 UNL 1 5.162 -2.310 1.004 1.00 0.00 O HETATM 74 C46 UNL 1 6.030 -3.229 1.547 1.00 0.00 C HETATM 75 O29 UNL 1 6.461 -4.083 0.744 1.00 0.00 O HETATM 76 C47 UNL 1 6.397 -3.180 2.971 1.00 0.00 C HETATM 77 C48 UNL 1 5.891 -2.203 3.795 1.00 0.00 C HETATM 78 C49 UNL 1 6.167 -2.079 5.129 1.00 0.00 C HETATM 79 O30 UNL 1 5.627 -1.073 5.910 1.00 0.00 O HETATM 80 C50 UNL 1 7.035 -3.024 5.700 1.00 0.00 C HETATM 81 O31 UNL 1 7.295 -2.871 7.058 1.00 0.00 O HETATM 82 C51 UNL 1 7.548 -4.001 4.902 1.00 0.00 C HETATM 83 O32 UNL 1 8.414 -4.946 5.465 1.00 0.00 O HETATM 84 C52 UNL 1 7.246 -4.097 3.544 1.00 0.00 C HETATM 85 O33 UNL 1 -0.589 6.278 -0.036 1.00 0.00 O HETATM 86 C53 UNL 1 -1.996 6.319 -0.169 1.00 0.00 C HETATM 87 O34 UNL 1 -2.513 5.322 0.677 1.00 0.00 O HETATM 88 C54 UNL 1 -2.328 6.065 -1.602 1.00 0.00 C HETATM 89 O35 UNL 1 -1.612 5.020 -2.066 1.00 0.00 O HETATM 90 C55 UNL 1 -3.799 5.902 -1.791 1.00 0.00 C HETATM 91 C56 UNL 1 -4.567 6.678 -1.060 1.00 0.00 C HETATM 92 C57 UNL 1 -4.024 7.626 -0.088 1.00 0.00 C HETATM 93 O36 UNL 1 -4.833 8.472 0.413 1.00 0.00 O HETATM 94 C58 UNL 1 -2.598 7.610 0.302 1.00 0.00 C HETATM 95 O37 UNL 1 -1.914 8.738 -0.144 1.00 0.00 O HETATM 96 O38 UNL 1 -2.486 7.638 1.706 1.00 0.00 O HETATM 97 C59 UNL 1 -2.081 -1.193 -0.016 1.00 0.00 C HETATM 98 O39 UNL 1 -1.620 -0.558 1.072 1.00 0.00 O HETATM 99 O40 UNL 1 -2.969 -0.412 -0.694 1.00 0.00 O HETATM 100 C60 UNL 1 -3.043 0.400 -1.790 1.00 0.00 C HETATM 101 C61 UNL 1 -3.677 1.704 -1.376 1.00 0.00 C HETATM 102 O41 UNL 1 -4.543 1.383 -0.259 1.00 0.00 O HETATM 103 C62 UNL 1 -4.309 1.795 1.025 1.00 0.00 C HETATM 104 O42 UNL 1 -3.288 2.455 1.259 1.00 0.00 O HETATM 105 C63 UNL 1 -5.279 1.442 2.084 1.00 0.00 C HETATM 106 C64 UNL 1 -6.436 0.767 1.781 1.00 0.00 C HETATM 107 C65 UNL 1 -7.343 0.434 2.733 1.00 0.00 C HETATM 108 O43 UNL 1 -8.532 -0.256 2.440 1.00 0.00 O HETATM 109 C66 UNL 1 -7.128 0.767 4.048 1.00 0.00 C HETATM 110 O44 UNL 1 -8.055 0.432 5.038 1.00 0.00 O HETATM 111 C67 UNL 1 -5.967 1.450 4.388 1.00 0.00 C HETATM 112 O45 UNL 1 -5.755 1.784 5.720 1.00 0.00 O HETATM 113 C68 UNL 1 -5.058 1.778 3.402 1.00 0.00 C HETATM 114 H1 UNL 1 -5.483 2.663 -1.793 1.00 0.00 H HETATM 115 H2 UNL 1 -6.025 1.880 -3.840 1.00 0.00 H HETATM 116 H3 UNL 1 -4.505 1.165 -5.359 1.00 0.00 H HETATM 117 H4 UNL 1 -3.358 0.013 -3.941 1.00 0.00 H HETATM 118 H5 UNL 1 -2.822 -2.041 -3.007 1.00 0.00 H HETATM 119 H6 UNL 1 -4.451 -2.122 -3.656 1.00 0.00 H HETATM 120 H7 UNL 1 -6.794 -2.146 1.476 1.00 0.00 H HETATM 121 H8 UNL 1 -7.640 -2.691 3.540 1.00 0.00 H HETATM 122 H9 UNL 1 -5.246 -4.633 5.053 1.00 0.00 H HETATM 123 H10 UNL 1 -2.444 -5.316 3.449 1.00 0.00 H HETATM 124 H11 UNL 1 0.043 -2.207 -1.820 1.00 0.00 H HETATM 125 H12 UNL 1 -1.377 -7.443 -0.761 1.00 0.00 H HETATM 126 H13 UNL 1 -2.846 -6.959 0.327 1.00 0.00 H HETATM 127 H14 UNL 1 5.179 -5.692 -1.555 1.00 0.00 H HETATM 128 H15 UNL 1 5.769 -6.664 -5.002 1.00 0.00 H HETATM 129 H16 UNL 1 2.778 -6.278 -6.341 1.00 0.00 H HETATM 130 H17 UNL 1 0.207 -5.215 -4.573 1.00 0.00 H HETATM 131 H18 UNL 1 2.965 -2.539 -1.511 1.00 0.00 H HETATM 132 H19 UNL 1 3.097 -0.561 0.828 1.00 0.00 H HETATM 133 H20 UNL 1 1.021 -0.185 0.614 1.00 0.00 H HETATM 134 H21 UNL 1 3.808 -1.255 -2.486 1.00 0.00 H HETATM 135 H22 UNL 1 5.241 1.265 -2.379 1.00 0.00 H HETATM 136 H23 UNL 1 4.641 0.283 -3.654 1.00 0.00 H HETATM 137 H24 UNL 1 -0.132 3.293 -3.435 1.00 0.00 H HETATM 138 H25 UNL 1 1.694 6.490 1.310 1.00 0.00 H HETATM 139 H26 UNL 1 3.238 1.767 -0.045 1.00 0.00 H HETATM 140 H27 UNL 1 8.225 4.052 0.688 1.00 0.00 H HETATM 141 H28 UNL 1 7.589 5.838 0.254 1.00 0.00 H HETATM 142 H29 UNL 1 4.613 7.096 -0.707 1.00 0.00 H HETATM 143 H30 UNL 1 5.883 -1.173 -1.752 1.00 0.00 H HETATM 144 H31 UNL 1 5.133 -3.033 -0.869 1.00 0.00 H HETATM 145 H32 UNL 1 5.206 -1.440 3.390 1.00 0.00 H HETATM 146 H33 UNL 1 5.010 -0.371 5.576 1.00 0.00 H HETATM 147 H34 UNL 1 7.901 -3.510 7.509 1.00 0.00 H HETATM 148 H35 UNL 1 8.697 -4.974 6.419 1.00 0.00 H HETATM 149 H36 UNL 1 7.688 -4.894 2.979 1.00 0.00 H HETATM 150 H37 UNL 1 -1.958 5.244 1.501 1.00 0.00 H HETATM 151 H38 UNL 1 -1.981 7.001 -2.145 1.00 0.00 H HETATM 152 H39 UNL 1 -5.647 6.634 -1.183 1.00 0.00 H HETATM 153 H40 UNL 1 -1.960 8.866 -1.109 1.00 0.00 H HETATM 154 H41 UNL 1 -3.275 8.072 2.090 1.00 0.00 H HETATM 155 H42 UNL 1 -2.058 0.716 -2.259 1.00 0.00 H HETATM 156 H43 UNL 1 -2.868 2.386 -0.992 1.00 0.00 H HETATM 157 H44 UNL 1 -6.600 0.518 0.750 1.00 0.00 H HETATM 158 H45 UNL 1 -8.670 -0.490 1.461 1.00 0.00 H HETATM 159 H46 UNL 1 -8.890 -0.060 4.756 1.00 0.00 H HETATM 160 H47 UNL 1 -6.442 1.530 6.419 1.00 0.00 H HETATM 161 H48 UNL 1 -4.154 2.312 3.668 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 90 CONECT 3 4 CONECT 4 5 101 114 CONECT 5 6 7 115 CONECT 6 116 CONECT 7 8 CONECT 8 9 100 117 CONECT 9 10 118 119 CONECT 10 11 CONECT 11 12 12 13 CONECT 13 14 14 21 CONECT 14 15 120 CONECT 15 16 17 17 CONECT 16 121 CONECT 17 18 19 CONECT 18 122 CONECT 19 20 21 21 CONECT 20 123 CONECT 21 22 CONECT 22 23 23 28 CONECT 23 24 97 CONECT 24 25 25 124 CONECT 25 26 30 CONECT 26 27 28 28 CONECT 27 125 CONECT 28 29 CONECT 29 126 CONECT 30 31 CONECT 31 32 32 38 CONECT 32 33 40 CONECT 33 34 34 127 CONECT 34 35 36 CONECT 35 128 CONECT 36 37 38 38 CONECT 37 129 CONECT 38 39 CONECT 39 130 CONECT 40 41 41 42 CONECT 42 43 CONECT 43 44 72 131 CONECT 44 45 46 132 CONECT 45 133 CONECT 46 47 CONECT 47 48 71 134 CONECT 48 49 135 136 CONECT 49 50 CONECT 50 51 51 52 CONECT 52 53 58 58 CONECT 53 54 54 137 CONECT 54 55 89 CONECT 55 56 56 85 CONECT 56 57 58 CONECT 57 138 CONECT 58 59 CONECT 59 60 60 66 CONECT 60 61 139 CONECT 61 62 62 68 CONECT 62 63 64 CONECT 63 140 CONECT 64 65 66 66 CONECT 65 141 CONECT 66 67 CONECT 67 142 CONECT 68 69 69 70 CONECT 70 71 CONECT 71 72 143 CONECT 72 73 144 CONECT 73 74 CONECT 74 75 75 76 CONECT 76 77 77 84 CONECT 77 78 145 CONECT 78 79 80 80 CONECT 79 146 CONECT 80 81 82 CONECT 81 147 CONECT 82 83 84 84 CONECT 83 148 CONECT 84 149 CONECT 85 86 CONECT 86 87 88 94 CONECT 87 150 CONECT 88 89 90 151 CONECT 90 91 91 CONECT 91 92 152 CONECT 92 93 93 94 CONECT 94 95 96 CONECT 95 153 CONECT 96 154 CONECT 97 98 98 99 CONECT 99 100 CONECT 100 101 155 CONECT 101 102 156 CONECT 102 103 CONECT 103 104 104 105 CONECT 105 106 106 113 CONECT 106 107 157 CONECT 107 108 109 109 CONECT 108 158 CONECT 109 110 111 CONECT 110 159 CONECT 111 112 113 113 CONECT 112 160 CONECT 113 161 END SMILES for HMDB0029805 (Eugeniflorin D2)OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)OC5C(O)OC6COC(=O)C7=CC8=C(OC9(O)C(O8)C(=CC(=O)C9(O)O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2OC(=O)C3=C4)C(O)=C7C1=CC(=C(O)C(O)=C1O)C(=O)OC6C5OC(=O)C1=CC(O)=C(O)C(O)=C1 INCHI for HMDB0029805 (Eugeniflorin D2)InChI=1S/C68H48O45/c69-22-1-13(2-23(70)38(22)78)57(88)109-52-50-30-11-101-59(90)16-6-26(73)40(80)43(83)34(16)35-18(61(92)107-50)8-28(42(82)44(35)84)103-48-20(7-27(74)41(81)47(48)87)63(94)111-54-53(110-58(89)14-3-24(71)39(79)25(72)4-14)51-31(106-65(54)96)12-102-60(91)17-9-29-49(45(85)33(17)15-5-19(62(93)108-51)37(77)46(86)36(15)76)113-68(100)56(104-29)21(10-32(75)67(68,98)99)64(95)112-55(52)66(97)105-30/h1-10,30-31,50-56,65-66,69-74,76-87,96-100H,11-12H2 3D Structure for HMDB0029805 (Eugeniflorin D2) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C68H48O45 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1585.0817 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1584.146759526 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4,5,6,12,19,20,21,24,29,30,30,37,45,46,47,50,51-heptadecahydroxy-9,17,31,34,42,54,61-heptaoxo-65-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,27,35,38,41,55,58,62-undecaoxadodecacyclo[34.15.6.5¹⁴,²⁶.1¹¹,¹⁵.1¹⁸,²².1²⁵,²⁹.0³,⁸.0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³.0²³,⁶⁰]pentahexaconta-1(51),3,5,7,18,20,22(64),23,25,32,43(48),44,46,49,52,59-hexadecaen-57-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4,5,6,12,19,20,21,24,29,30,30,37,45,46,47,50,51-heptadecahydroxy-9,17,31,34,42,54,61-heptaoxo-65-(3,4,5-trihydroxybenzoyloxy)-2,10,13,16,27,35,38,41,55,58,62-undecaoxadodecacyclo[34.15.6.5¹⁴,²⁶.1¹¹,¹⁵.1¹⁸,²².1²⁵,²⁹.0³,⁸.0²⁸,³³.0³⁹,⁵⁶.0⁴³,⁴⁸.0⁴⁹,⁵³.0²³,⁶⁰]pentahexaconta-1(51),3,5,7,18,20,22(64),23,25,32,43(48),44,46,49,52,59-hexadecaen-57-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 189276-85-5 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1OC2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(O)C(O)=C4OC5=C(O)C(O)=C(O)C=C5C(=O)OC5C(O)OC6COC(=O)C7=CC8=C(OC9(O)C(O8)C(=CC(=O)C9(O)O)C(=O)OC1C(OC(=O)C1=CC(O)=C(O)C(O)=C1)C2OC(=O)C3=C4)C(O)=C7C1=CC(=C(O)C(O)=C1O)C(=O)OC6C5OC(=O)C1=CC(O)=C(O)C(O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H48O45/c69-22-1-13(2-23(70)38(22)78)57(88)109-52-50-30-11-101-59(90)16-6-26(73)40(80)43(83)34(16)35-18(61(92)107-50)8-28(42(82)44(35)84)103-48-20(7-27(74)41(81)47(48)87)63(94)111-54-53(110-58(89)14-3-24(71)39(79)25(72)4-14)51-31(106-65(54)96)12-102-60(91)17-9-29-49(45(85)33(17)15-5-19(62(93)108-51)37(77)46(86)36(15)76)113-68(100)56(104-29)21(10-32(75)67(68,98)99)64(95)112-55(52)66(97)105-30/h1-10,30-31,50-56,65-66,69-74,76-87,96-100H,11-12H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GVAZVNNLUHMGOF-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 |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| 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 | FDB001013 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131750911 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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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