Showing metabocard for Procyanidin C1 3,3',3''-tri-O-gallate (HMDB0038372)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 23:40:43 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:55:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0038372 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Procyanidin C1 3,3',3''-tri-O-gallate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Procyanidin C1 3,3',3''-tri-O-gallate belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. Based on a literature review very few articles have been published on Procyanidin C1 3,3',3''-tri-O-gallate. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0038372 (Procyanidin C1 3,3',3''-tri-O-gallate)
Mrv0541 09111223402D
96107 0 0 0 0 999 V2000
3.8270 -2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8782 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 -0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.7517 0.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for HMDB0038372 (Procyanidin C1 3,3',3''-tri-O-gallate)HMDB0038372
RDKit 3D
Procyanidin C1 3,3',3''-tri-O-gallate
146157 0 0 0 0 0 0 0 0999 V2000
5.8880 -3.0839 2.9594 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0230 -2.6309 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3543 -1.4254 1.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -0.7936 2.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0719 0.5434 2.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5158 1.6556 1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3016 2.8129 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4913 2.8563 2.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7998 3.8361 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5934 3.6926 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 4.8487 -0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8240 2.5834 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6264 2.3467 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 1.0151 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 -0.0880 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2512 4.3048 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3197 3.9772 -4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 4.4262 -8.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 4.2205 -9.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 3.9100 -8.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1362 3.4743 -4.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 -1.6631 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 0.7502 4.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 0.0405 6.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0288 -1.6091 7.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1062 -5.0053 4.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 -3.3318 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3589 -2.1128 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4181 -3.7220 -3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8635 -6.1365 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7419 -6.6936 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5080 -4.7481 2.2229 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 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 2 0
31 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 2 0
20 53 2 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 2 0
55 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 2 0
69 70 1 0
70 71 1 0
70 72 2 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 2 0
12 77 2 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
83 84 1 0
83 85 1 0
85 86 1 0
85 87 2 0
2 88 1 0
88 89 2 0
89 90 1 0
90 91 1 0
90 92 2 0
92 93 1 0
92 94 1 0
94 95 1 0
94 96 2 0
79 4 1 0
87 80 1 0
96 88 1 0
77 6 1 0
64 13 1 0
76 68 1 0
53 14 1 0
63 56 1 0
40 21 1 0
52 44 1 0
29 22 1 0
39 32 1 0
4 97 1 0
5 98 1 0
5 99 1 0
8100 1 0
9101 1 0
11102 1 0
13103 1 0
16104 1 0
17105 1 0
19106 1 0
21107 1 0
24108 1 0
25109 1 0
27110 1 0
28111 1 0
31112 1 0
33113 1 0
34114 1 0
36115 1 0
38116 1 0
39117 1 0
40118 1 0
45119 1 0
47120 1 0
49121 1 0
51122 1 0
52123 1 0
55124 1 0
57125 1 0
58126 1 0
60127 1 0
62128 1 0
63129 1 0
64130 1 0
69131 1 0
71132 1 0
73133 1 0
75134 1 0
76135 1 0
79136 1 0
81137 1 0
82138 1 0
84139 1 0
86140 1 0
87141 1 0
89142 1 0
91143 1 0
93144 1 0
95145 1 0
96146 1 0
M END
3D SDF for HMDB0038372 (Procyanidin C1 3,3',3''-tri-O-gallate)
Mrv0541 09111223402D
96107 0 0 0 0 999 V2000
3.8270 -2.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8782 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 -0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1433 0.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7517 0.1266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5497 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7910 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7910 1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5497 1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7517 1.6444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 -2.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3088 -2.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5497 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5497 -1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2454 -0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 -1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0167 -0.8857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 -4.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 -3.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1191 -3.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 -2.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 -2.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 -1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1191 -0.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1191 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8148 0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8148 1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3330 1.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3452 0.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 -3.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 -2.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 -2.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7910 -2.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7910 -3.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 -3.7955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8782 3.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6373 2.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3330 3.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8782 -2.2773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 0.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 0.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 -0.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1587 -1.0119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 0.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7127 -0.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2335 3.4157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 3.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 2.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 3.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1191 2.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1191 1.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 1.5813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4985 3.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8148 2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 3.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 4.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0319 3.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2335 4.4280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1678 3.0995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0921 2.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0921 1.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5497 -3.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1823 -4.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6882 -6.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4718 -3.3526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3452 -3.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5861 -3.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 -4.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5861 -5.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3452 -5.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5349 -5.8196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 -4.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1043 -4.1748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6492 3.3526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9658 3.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5861 2.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9658 1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6615 1.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1043 2.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1678 3.5423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6615 3.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5984 4.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5620 5.8831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0679 5.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6882 4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0679 4.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 4.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2067 4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9024 5.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8270 5.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2699 6.1359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 28 2 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 30 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 46 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 35 2 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 27 1 0 0 0 0
26 36 2 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 45 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
32 33 2 0 0 0 0
32 42 1 0 0 0 0
33 34 1 0 0 0 0
33 66 1 0 0 0 0
35 36 1 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 67 1 0 0 0 0
41 42 1 0 0 0 0
41 55 1 0 0 0 0
42 43 2 0 0 0 0
43 65 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 82 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 62 2 0 0 0 0
53 54 2 0 0 0 0
54 55 1 0 0 0 0
54 60 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
58 91 1 0 0 0 0
60 61 2 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
67 68 1 0 0 0 0
68 69 2 0 0 0 0
68 73 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 77 2 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
75 77 1 0 0 0 0
77 78 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 86 2 0 0 0 0
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82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
84 86 1 0 0 0 0
86 87 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
89 95 2 0 0 0 0
90 91 2 0 0 0 0
91 92 1 0 0 0 0
92 93 2 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
95 96 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0038372
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1)C1=C2OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=C4OC(C(CC4=C(O)C=C3O)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C66H50O30/c67-27-16-36(75)48-46(17-27)91-58(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-42(81)55(86)43(82)13-25)52(48)50-38(77)20-39(78)51-53(63(96-66(90)26-14-44(83)56(87)45(84)15-26)59(94-61(50)51)23-3-6-31(70)35(74)9-23)49-37(76)19-32(71)28-18-47(92-64(88)24-10-40(79)54(85)41(80)11-24)57(93-60(28)49)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,57-59,62-63,67-87H,18H2
> <INCHI_KEY>
QKXUXZSVOPLDOD-UHFFFAOYSA-N
> <FORMULA>
C66H50O30
> <MOLECULAR_WEIGHT>
1323.0852
> <EXACT_MASS>
1322.23869026
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
123.39430335572186
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
4.61
> <JCHEM_LOGP>
9.190194663
> <ALOGPS_LOGS>
-3.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.112388202346866
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.635320862010792
> <JCHEM_PKA_STRONGEST_BASIC>
-5.548931352797571
> <JCHEM_POLAR_SURFACE_AREA>
531.4200000000002
> <JCHEM_REFRACTIVITY>
326.31039999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.00e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0038372 (Procyanidin C1 3,3',3''-tri-O-gallate)HMDB0038372
RDKit 3D
Procyanidin C1 3,3',3''-tri-O-gallate
146157 0 0 0 0 0 0 0 0999 V2000
5.8880 -3.0839 2.9594 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0230 -2.6309 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3543 -1.4254 1.5303 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -0.7936 2.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0719 0.5434 2.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5158 1.6556 1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3016 2.8129 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4913 2.8563 2.5587 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7998 3.8361 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5934 3.6926 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2308 4.8487 -0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8240 2.5834 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6264 2.3467 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 1.0151 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 -0.0880 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 0.0697 -1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2214 -1.3188 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1098 -1.4856 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7018 -2.7565 -0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8694 -0.3751 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2535 -0.4358 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6648 0.7823 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0115 1.2112 2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9283 0.4388 2.6524 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3545 2.3609 2.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3973 3.1336 2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7649 4.3211 3.0174 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0571 2.7104 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7175 1.5316 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3861 1.1269 -0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4040 -0.1702 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6998 -0.8812 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4608 -0.7844 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6038 -1.5555 0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9987 -2.4325 -0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1770 -3.2156 -0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2326 -2.5276 -1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6019 -3.3912 -2.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0897 -1.7435 -1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 -1.0751 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9666 -2.0527 0.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0218 -3.3832 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 -3.8840 -0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7319 -4.2556 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7375 -5.5908 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3817 -6.3991 1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3699 -7.7609 1.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0053 -5.7784 2.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6611 -6.5068 3.9548 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0076 -4.3904 3.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6444 -3.7981 4.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3724 -3.6446 2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2435 0.8478 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8385 2.1134 0.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5207 3.0764 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5307 4.0960 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4509 5.4317 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4963 6.3168 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6440 5.9227 -1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6805 6.8249 -2.0449 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7550 4.6100 -2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9039 4.1597 -2.7621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 3.7118 -1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9510 3.3524 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 3.3632 -2.4209 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 3.7731 -3.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2922 4.2852 -2.6793 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2240 3.7090 -4.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4112 3.9429 -5.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3631 4.0991 -6.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6011 4.3324 -7.4498 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 4.0532 -7.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 4.2187 -8.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0141 3.8154 -6.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 3.7606 -7.4485 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0955 3.6589 -5.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3362 1.5319 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6598 0.3349 1.5707 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 -0.8205 2.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3741 -1.2248 3.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 -0.2913 4.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3110 -0.6755 5.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9525 -1.9664 5.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2287 -2.3381 6.7838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2970 -2.9217 4.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9246 -4.2190 4.9042 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0106 -2.5401 3.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8317 -3.3345 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9418 -2.9664 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7355 -3.6213 -1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8464 -3.2440 -2.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4891 -4.7321 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2675 -5.3443 -1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4019 -5.1233 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1323 -6.2076 0.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5747 -4.4165 1.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7032 -1.4512 3.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1721 0.5894 2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7811 0.7631 3.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0964 3.6547 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4296 4.7350 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7942 5.6623 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8989 2.5793 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8483 -0.6253 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8414 -2.1519 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1387 -3.5600 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1294 -1.1966 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4613 0.7683 3.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8310 2.6976 3.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2576 5.1716 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8877 3.2877 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2417 -0.0942 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2197 -0.1148 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2560 -1.5448 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7169 -3.0970 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4598 -3.9652 -2.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5016 -1.8460 -2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8093 -1.6175 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2601 -6.1330 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8911 -8.1788 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6741 -7.4917 3.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6926 -2.7931 4.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3834 -2.5760 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7189 2.4105 -2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5925 5.8238 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3353 7.3630 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5697 7.7752 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6369 4.7896 -2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 2.6674 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2512 4.3048 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3197 3.9772 -4.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 4.4262 -8.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3979 4.2205 -9.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 3.9100 -8.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1362 3.4743 -4.8789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 -1.6631 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 0.7502 4.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 0.0405 6.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0288 -1.6091 7.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1062 -5.0053 4.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 -3.3318 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3589 -2.1128 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4181 -3.7220 -3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8635 -6.1365 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7419 -6.6936 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5080 -4.7481 2.2229 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 2 0
7 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
15 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
23 25 1 0
25 26 2 0
26 27 1 0
26 28 1 0
28 29 2 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 2 0
31 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
42 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 2 0
20 53 2 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 2 0
57 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 2 0
55 64 1 0
64 65 1 0
65 66 1 0
66 67 2 0
66 68 1 0
68 69 2 0
69 70 1 0
70 71 1 0
70 72 2 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 2 0
12 77 2 0
77 78 1 0
78 79 1 0
79 80 1 0
80 81 2 0
81 82 1 0
82 83 2 0
83 84 1 0
83 85 1 0
85 86 1 0
85 87 2 0
2 88 1 0
88 89 2 0
89 90 1 0
90 91 1 0
90 92 2 0
92 93 1 0
92 94 1 0
94 95 1 0
94 96 2 0
79 4 1 0
87 80 1 0
96 88 1 0
77 6 1 0
64 13 1 0
76 68 1 0
53 14 1 0
63 56 1 0
40 21 1 0
52 44 1 0
29 22 1 0
39 32 1 0
4 97 1 0
5 98 1 0
5 99 1 0
8100 1 0
9101 1 0
11102 1 0
13103 1 0
16104 1 0
17105 1 0
19106 1 0
21107 1 0
24108 1 0
25109 1 0
27110 1 0
28111 1 0
31112 1 0
33113 1 0
34114 1 0
36115 1 0
38116 1 0
39117 1 0
40118 1 0
45119 1 0
47120 1 0
49121 1 0
51122 1 0
52123 1 0
55124 1 0
57125 1 0
58126 1 0
60127 1 0
62128 1 0
63129 1 0
64130 1 0
69131 1 0
71132 1 0
73133 1 0
75134 1 0
76135 1 0
79136 1 0
81137 1 0
82138 1 0
84139 1 0
86140 1 0
87141 1 0
89142 1 0
91143 1 0
93144 1 0
95145 1 0
96146 1 0
M END
PDB for HMDB0038372 (Procyanidin C1 3,3',3''-tri-O-gallate)HEADER PROTEIN 11-SEP-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-12 0 HETATM 1 O UNK 0 7.144 -3.778 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 5.373 -2.361 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.790 -1.417 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 6.671 0.119 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 7.734 0.944 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 -5.137 0.236 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 -2.893 0.944 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.477 0.119 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.060 0.944 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.060 2.479 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.477 3.306 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.893 2.479 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -5.137 3.070 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 -7.144 -4.605 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -5.609 -3.778 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.310 -4.605 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.893 -3.778 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.893 -2.361 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.191 -1.417 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.609 -2.244 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -7.498 -1.653 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 2.539 -8.620 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 2.539 -7.085 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 3.956 -6.376 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 3.837 -4.723 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 2.539 -3.778 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.539 -2.244 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 3.956 -1.653 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 3.956 0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 5.254 0.944 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 5.254 2.479 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.790 3.306 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 8.088 2.479 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 9.978 0.944 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 1.357 -6.376 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.240 -4.723 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.060 -4.132 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.477 -4.723 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -1.477 -6.376 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.060 -7.085 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 5.373 5.668 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 6.790 4.841 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 8.088 5.668 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 5.373 -4.251 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 2.539 0.708 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 1.357 0.119 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 1.357 -1.417 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.296 -1.889 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -7.853 0.826 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -8.797 -0.708 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -2.303 6.376 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.060 5.668 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 1.357 4.959 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 2.539 5.668 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 3.956 4.959 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 3.956 3.424 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 2.539 2.952 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -4.664 6.022 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -5.254 4.723 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 2.539 7.321 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 1.357 8.147 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.060 7.321 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.303 8.266 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 11.513 5.786 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 9.505 4.841 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 9.505 3.306 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.893 -7.085 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -4.074 -8.384 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 -5.018 -11.454 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -10.214 -6.258 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -9.978 -7.203 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -8.561 -7.203 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -7.853 -8.384 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -8.561 -9.683 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -9.978 -9.683 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -10.332 -10.863 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -10.686 -8.384 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -11.395 -7.793 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -8.679 6.258 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -9.269 5.668 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -8.561 4.369 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 -9.269 3.188 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -10.568 3.188 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -11.395 4.369 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -11.513 6.612 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -10.568 5.668 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -10.450 8.502 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -4.782 10.982 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 -5.727 10.273 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -5.018 9.092 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -5.727 7.911 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -7.144 7.911 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -7.853 9.092 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -9.151 10.037 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -7.144 10.273 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -7.970 11.454 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 28 CONECT 3 2 4 CONECT 4 3 5 30 CONECT 5 4 CONECT 6 7 CONECT 7 6 8 12 CONECT 8 7 9 CONECT 9 8 10 46 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 7 11 13 CONECT 13 12 CONECT 14 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 38 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 15 19 21 CONECT 21 20 CONECT 22 23 CONECT 23 22 24 35 CONECT 24 23 25 CONECT 25 24 26 44 CONECT 26 25 27 36 CONECT 27 26 28 47 CONECT 28 2 27 29 CONECT 29 28 30 45 CONECT 30 4 29 31 CONECT 31 30 32 56 CONECT 32 31 33 42 CONECT 33 32 34 66 CONECT 34 33 CONECT 35 23 36 40 CONECT 36 26 35 37 CONECT 37 36 38 CONECT 38 17 37 39 CONECT 39 38 40 67 CONECT 40 35 39 CONECT 41 42 55 CONECT 42 32 41 43 CONECT 43 42 65 CONECT 44 25 CONECT 45 29 46 CONECT 46 9 45 47 CONECT 47 27 46 48 CONECT 48 47 49 CONECT 49 48 50 82 CONECT 50 49 CONECT 51 52 CONECT 52 51 53 62 CONECT 53 52 54 CONECT 54 53 55 60 CONECT 55 41 54 56 CONECT 56 31 55 57 CONECT 57 56 58 CONECT 58 57 59 91 CONECT 59 58 CONECT 60 54 61 CONECT 61 60 62 CONECT 62 52 61 63 CONECT 63 62 CONECT 64 65 CONECT 65 43 64 66 CONECT 66 33 65 CONECT 67 39 68 CONECT 68 67 69 73 CONECT 69 68 CONECT 70 71 CONECT 71 70 72 77 CONECT 72 71 73 CONECT 73 68 72 74 CONECT 74 73 75 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 71 75 78 CONECT 78 77 CONECT 79 80 CONECT 80 79 81 86 CONECT 81 80 82 CONECT 82 49 81 83 CONECT 83 82 84 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 80 84 87 CONECT 87 86 CONECT 88 89 CONECT 89 88 90 95 CONECT 90 89 91 CONECT 91 58 90 92 CONECT 92 91 93 CONECT 93 92 94 95 CONECT 94 93 CONECT 95 89 93 96 CONECT 96 95 MASTER 0 0 0 0 0 0 0 0 96 0 214 0 END 3D PDB for HMDB0038372 (Procyanidin C1 3,3',3''-tri-O-gallate)COMPND HMDB0038372 HETATM 1 O1 UNL 1 5.888 -3.084 2.959 1.00 0.00 O HETATM 2 C1 UNL 1 6.023 -2.631 1.785 1.00 0.00 C HETATM 3 O2 UNL 1 5.354 -1.425 1.530 1.00 0.00 O HETATM 4 C2 UNL 1 4.580 -0.794 2.528 1.00 0.00 C HETATM 5 C3 UNL 1 5.072 0.543 2.841 1.00 0.00 C HETATM 6 C4 UNL 1 4.516 1.656 1.996 1.00 0.00 C HETATM 7 C5 UNL 1 5.302 2.813 1.897 1.00 0.00 C HETATM 8 O3 UNL 1 6.491 2.856 2.559 1.00 0.00 O HETATM 9 C6 UNL 1 4.800 3.836 1.115 1.00 0.00 C HETATM 10 C7 UNL 1 3.593 3.693 0.475 1.00 0.00 C HETATM 11 O4 UNL 1 3.231 4.849 -0.264 1.00 0.00 O HETATM 12 C8 UNL 1 2.824 2.583 0.548 1.00 0.00 C HETATM 13 C9 UNL 1 1.626 2.347 -0.157 1.00 0.00 C HETATM 14 C10 UNL 1 1.137 1.015 -0.528 1.00 0.00 C HETATM 15 C11 UNL 1 1.862 -0.088 -0.846 1.00 0.00 C HETATM 16 O5 UNL 1 3.194 0.070 -1.174 1.00 0.00 O HETATM 17 C12 UNL 1 1.221 -1.319 -0.831 1.00 0.00 C HETATM 18 C13 UNL 1 -0.110 -1.486 -0.512 1.00 0.00 C HETATM 19 O6 UNL 1 -0.702 -2.757 -0.507 1.00 0.00 O HETATM 20 C14 UNL 1 -0.869 -0.375 -0.196 1.00 0.00 C HETATM 21 C15 UNL 1 -2.254 -0.436 0.294 1.00 0.00 C HETATM 22 C16 UNL 1 -2.665 0.782 1.021 1.00 0.00 C HETATM 23 C17 UNL 1 -2.012 1.211 2.155 1.00 0.00 C HETATM 24 O7 UNL 1 -0.928 0.439 2.652 1.00 0.00 O HETATM 25 C18 UNL 1 -2.354 2.361 2.827 1.00 0.00 C HETATM 26 C19 UNL 1 -3.397 3.134 2.359 1.00 0.00 C HETATM 27 O8 UNL 1 -3.765 4.321 3.017 1.00 0.00 O HETATM 28 C20 UNL 1 -4.057 2.710 1.229 1.00 0.00 C HETATM 29 C21 UNL 1 -3.717 1.532 0.531 1.00 0.00 C HETATM 30 O9 UNL 1 -4.386 1.127 -0.584 1.00 0.00 O HETATM 31 C22 UNL 1 -4.404 -0.170 -1.052 1.00 0.00 C HETATM 32 C23 UNL 1 -5.700 -0.881 -0.886 1.00 0.00 C HETATM 33 C24 UNL 1 -6.461 -0.784 0.231 1.00 0.00 C HETATM 34 C25 UNL 1 -7.604 -1.556 0.342 1.00 0.00 C HETATM 35 C26 UNL 1 -7.999 -2.433 -0.666 1.00 0.00 C HETATM 36 O10 UNL 1 -9.177 -3.216 -0.513 1.00 0.00 O HETATM 37 C27 UNL 1 -7.233 -2.528 -1.792 1.00 0.00 C HETATM 38 O11 UNL 1 -7.602 -3.391 -2.818 1.00 0.00 O HETATM 39 C28 UNL 1 -6.090 -1.743 -1.883 1.00 0.00 C HETATM 40 C29 UNL 1 -3.283 -1.075 -0.558 1.00 0.00 C HETATM 41 O12 UNL 1 -3.967 -2.053 0.257 1.00 0.00 O HETATM 42 C30 UNL 1 -4.022 -3.383 0.052 1.00 0.00 C HETATM 43 O13 UNL 1 -3.473 -3.884 -0.943 1.00 0.00 O HETATM 44 C31 UNL 1 -4.732 -4.256 1.019 1.00 0.00 C HETATM 45 C32 UNL 1 -4.737 -5.591 0.935 1.00 0.00 C HETATM 46 C33 UNL 1 -5.382 -6.399 1.915 1.00 0.00 C HETATM 47 O14 UNL 1 -5.370 -7.761 1.793 1.00 0.00 O HETATM 48 C34 UNL 1 -6.005 -5.778 2.954 1.00 0.00 C HETATM 49 O15 UNL 1 -6.661 -6.507 3.955 1.00 0.00 O HETATM 50 C35 UNL 1 -6.008 -4.390 3.047 1.00 0.00 C HETATM 51 O16 UNL 1 -6.644 -3.798 4.111 1.00 0.00 O HETATM 52 C36 UNL 1 -5.372 -3.645 2.081 1.00 0.00 C HETATM 53 C37 UNL 1 -0.244 0.848 -0.219 1.00 0.00 C HETATM 54 O17 UNL 1 -0.838 2.113 0.022 1.00 0.00 O HETATM 55 C38 UNL 1 -0.521 3.076 -1.036 1.00 0.00 C HETATM 56 C39 UNL 1 -1.531 4.096 -1.229 1.00 0.00 C HETATM 57 C40 UNL 1 -1.451 5.432 -0.889 1.00 0.00 C HETATM 58 C41 UNL 1 -2.496 6.317 -1.165 1.00 0.00 C HETATM 59 C42 UNL 1 -3.644 5.923 -1.783 1.00 0.00 C HETATM 60 O18 UNL 1 -4.681 6.825 -2.045 1.00 0.00 O HETATM 61 C43 UNL 1 -3.755 4.610 -2.135 1.00 0.00 C HETATM 62 O19 UNL 1 -4.904 4.160 -2.762 1.00 0.00 O HETATM 63 C44 UNL 1 -2.748 3.712 -1.880 1.00 0.00 C HETATM 64 C45 UNL 1 0.951 3.352 -1.094 1.00 0.00 C HETATM 65 O20 UNL 1 1.311 3.363 -2.421 1.00 0.00 O HETATM 66 C46 UNL 1 2.264 3.773 -3.216 1.00 0.00 C HETATM 67 O21 UNL 1 3.292 4.285 -2.679 1.00 0.00 O HETATM 68 C47 UNL 1 2.224 3.709 -4.680 1.00 0.00 C HETATM 69 C48 UNL 1 3.411 3.943 -5.410 1.00 0.00 C HETATM 70 C49 UNL 1 3.363 4.099 -6.755 1.00 0.00 C HETATM 71 O22 UNL 1 4.601 4.332 -7.450 1.00 0.00 O HETATM 72 C50 UNL 1 2.217 4.053 -7.488 1.00 0.00 C HETATM 73 O23 UNL 1 2.207 4.219 -8.849 1.00 0.00 O HETATM 74 C51 UNL 1 1.014 3.815 -6.762 1.00 0.00 C HETATM 75 O24 UNL 1 -0.169 3.761 -7.448 1.00 0.00 O HETATM 76 C52 UNL 1 1.095 3.659 -5.400 1.00 0.00 C HETATM 77 C53 UNL 1 3.336 1.532 1.364 1.00 0.00 C HETATM 78 O25 UNL 1 2.660 0.335 1.571 1.00 0.00 O HETATM 79 C54 UNL 1 3.108 -0.821 2.140 1.00 0.00 C HETATM 80 C55 UNL 1 2.374 -1.225 3.335 1.00 0.00 C HETATM 81 C56 UNL 1 2.019 -0.291 4.292 1.00 0.00 C HETATM 82 C57 UNL 1 1.311 -0.676 5.423 1.00 0.00 C HETATM 83 C58 UNL 1 0.952 -1.966 5.617 1.00 0.00 C HETATM 84 O26 UNL 1 0.229 -2.338 6.784 1.00 0.00 O HETATM 85 C59 UNL 1 1.297 -2.922 4.679 1.00 0.00 C HETATM 86 O27 UNL 1 0.925 -4.219 4.904 1.00 0.00 O HETATM 87 C60 UNL 1 2.011 -2.540 3.540 1.00 0.00 C HETATM 88 C61 UNL 1 6.832 -3.334 0.803 1.00 0.00 C HETATM 89 C62 UNL 1 6.942 -2.966 -0.518 1.00 0.00 C HETATM 90 C63 UNL 1 7.736 -3.621 -1.419 1.00 0.00 C HETATM 91 O28 UNL 1 7.846 -3.244 -2.753 1.00 0.00 O HETATM 92 C64 UNL 1 8.489 -4.732 -0.991 1.00 0.00 C HETATM 93 O29 UNL 1 9.267 -5.344 -1.945 1.00 0.00 O HETATM 94 C65 UNL 1 8.402 -5.123 0.317 1.00 0.00 C HETATM 95 O30 UNL 1 9.132 -6.208 0.745 1.00 0.00 O HETATM 96 C66 UNL 1 7.575 -4.416 1.191 1.00 0.00 C HETATM 97 H1 UNL 1 4.703 -1.451 3.450 1.00 0.00 H HETATM 98 H2 UNL 1 6.172 0.589 2.824 1.00 0.00 H HETATM 99 H3 UNL 1 4.781 0.763 3.927 1.00 0.00 H HETATM 100 H4 UNL 1 7.096 3.655 2.512 1.00 0.00 H HETATM 101 H5 UNL 1 5.430 4.735 1.047 1.00 0.00 H HETATM 102 H6 UNL 1 3.794 5.662 -0.331 1.00 0.00 H HETATM 103 H7 UNL 1 0.899 2.579 0.805 1.00 0.00 H HETATM 104 H8 UNL 1 3.848 -0.625 -1.430 1.00 0.00 H HETATM 105 H9 UNL 1 1.841 -2.152 -1.112 1.00 0.00 H HETATM 106 H10 UNL 1 -0.139 -3.560 -0.715 1.00 0.00 H HETATM 107 H11 UNL 1 -2.129 -1.197 1.189 1.00 0.00 H HETATM 108 H12 UNL 1 -0.461 0.768 3.486 1.00 0.00 H HETATM 109 H13 UNL 1 -1.831 2.698 3.713 1.00 0.00 H HETATM 110 H14 UNL 1 -3.258 5.172 2.681 1.00 0.00 H HETATM 111 H15 UNL 1 -4.888 3.288 0.799 1.00 0.00 H HETATM 112 H16 UNL 1 -4.242 -0.094 -2.177 1.00 0.00 H HETATM 113 H17 UNL 1 -6.220 -0.115 1.010 1.00 0.00 H HETATM 114 H18 UNL 1 -8.256 -1.545 1.204 1.00 0.00 H HETATM 115 H19 UNL 1 -9.717 -3.097 0.349 1.00 0.00 H HETATM 116 H20 UNL 1 -8.460 -3.965 -2.711 1.00 0.00 H HETATM 117 H21 UNL 1 -5.502 -1.846 -2.801 1.00 0.00 H HETATM 118 H22 UNL 1 -2.809 -1.617 -1.388 1.00 0.00 H HETATM 119 H23 UNL 1 -4.260 -6.133 0.147 1.00 0.00 H HETATM 120 H24 UNL 1 -4.891 -8.179 0.976 1.00 0.00 H HETATM 121 H25 UNL 1 -6.674 -7.492 3.880 1.00 0.00 H HETATM 122 H26 UNL 1 -6.693 -2.793 4.259 1.00 0.00 H HETATM 123 H27 UNL 1 -5.383 -2.576 2.170 1.00 0.00 H HETATM 124 H28 UNL 1 -0.719 2.410 -2.030 1.00 0.00 H HETATM 125 H29 UNL 1 -0.593 5.824 -0.415 1.00 0.00 H HETATM 126 H30 UNL 1 -2.335 7.363 -0.850 1.00 0.00 H HETATM 127 H31 UNL 1 -4.570 7.775 -1.777 1.00 0.00 H HETATM 128 H32 UNL 1 -5.637 4.790 -2.962 1.00 0.00 H HETATM 129 H33 UNL 1 -2.831 2.667 -2.167 1.00 0.00 H HETATM 130 H34 UNL 1 1.251 4.305 -0.680 1.00 0.00 H HETATM 131 H35 UNL 1 4.320 3.977 -4.855 1.00 0.00 H HETATM 132 H36 UNL 1 4.587 4.426 -8.468 1.00 0.00 H HETATM 133 H37 UNL 1 1.398 4.221 -9.407 1.00 0.00 H HETATM 134 H38 UNL 1 -0.255 3.910 -8.463 1.00 0.00 H HETATM 135 H39 UNL 1 0.136 3.474 -4.879 1.00 0.00 H HETATM 136 H40 UNL 1 3.003 -1.663 1.386 1.00 0.00 H HETATM 137 H41 UNL 1 2.280 0.750 4.187 1.00 0.00 H HETATM 138 H42 UNL 1 1.003 0.041 6.168 1.00 0.00 H HETATM 139 H43 UNL 1 -0.029 -1.609 7.438 1.00 0.00 H HETATM 140 H44 UNL 1 1.106 -5.005 4.332 1.00 0.00 H HETATM 141 H45 UNL 1 2.253 -3.332 2.844 1.00 0.00 H HETATM 142 H46 UNL 1 6.359 -2.113 -0.888 1.00 0.00 H HETATM 143 H47 UNL 1 8.418 -3.722 -3.416 1.00 0.00 H HETATM 144 H48 UNL 1 9.864 -6.137 -1.810 1.00 0.00 H HETATM 145 H49 UNL 1 9.742 -6.694 0.116 1.00 0.00 H HETATM 146 H50 UNL 1 7.508 -4.748 2.223 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 88 CONECT 3 4 CONECT 4 5 79 97 CONECT 5 6 98 99 CONECT 6 7 7 77 CONECT 7 8 9 CONECT 8 100 CONECT 9 10 10 101 CONECT 10 11 12 CONECT 11 102 CONECT 12 13 77 77 CONECT 13 14 64 103 CONECT 14 15 15 53 CONECT 15 16 17 CONECT 16 104 CONECT 17 18 18 105 CONECT 18 19 20 CONECT 19 106 CONECT 20 21 53 53 CONECT 21 22 40 107 CONECT 22 23 23 29 CONECT 23 24 25 CONECT 24 108 CONECT 25 26 26 109 CONECT 26 27 28 CONECT 27 110 CONECT 28 29 29 111 CONECT 29 30 CONECT 30 31 CONECT 31 32 40 112 CONECT 32 33 33 39 CONECT 33 34 113 CONECT 34 35 35 114 CONECT 35 36 37 CONECT 36 115 CONECT 37 38 39 39 CONECT 38 116 CONECT 39 117 CONECT 40 41 118 CONECT 41 42 CONECT 42 43 43 44 CONECT 44 45 45 52 CONECT 45 46 119 CONECT 46 47 48 48 CONECT 47 120 CONECT 48 49 50 CONECT 49 121 CONECT 50 51 52 52 CONECT 51 122 CONECT 52 123 CONECT 53 54 CONECT 54 55 CONECT 55 56 64 124 CONECT 56 57 57 63 CONECT 57 58 125 CONECT 58 59 59 126 CONECT 59 60 61 CONECT 60 127 CONECT 61 62 63 63 CONECT 62 128 CONECT 63 129 CONECT 64 65 130 CONECT 65 66 CONECT 66 67 67 68 CONECT 68 69 69 76 CONECT 69 70 131 CONECT 70 71 72 72 CONECT 71 132 CONECT 72 73 74 CONECT 73 133 CONECT 74 75 76 76 CONECT 75 134 CONECT 76 135 CONECT 77 78 CONECT 78 79 CONECT 79 80 136 CONECT 80 81 81 87 CONECT 81 82 137 CONECT 82 83 83 138 CONECT 83 84 85 CONECT 84 139 CONECT 85 86 87 87 CONECT 86 140 CONECT 87 141 CONECT 88 89 89 96 CONECT 89 90 142 CONECT 90 91 92 92 CONECT 91 143 CONECT 92 93 94 CONECT 93 144 CONECT 94 95 96 96 CONECT 95 145 CONECT 96 146 END SMILES for HMDB0038372 (Procyanidin C1 3,3',3''-tri-O-gallate)OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1)C1=C2OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=C4OC(C(CC4=C(O)C=C3O)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 INCHI for HMDB0038372 (Procyanidin C1 3,3',3''-tri-O-gallate)InChI=1S/C66H50O30/c67-27-16-36(75)48-46(17-27)91-58(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-42(81)55(86)43(82)13-25)52(48)50-38(77)20-39(78)51-53(63(96-66(90)26-14-44(83)56(87)45(84)15-26)59(94-61(50)51)23-3-6-31(70)35(74)9-23)49-37(76)19-32(71)28-18-47(92-64(88)24-10-40(79)54(85)41(80)11-24)57(93-60(28)49)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,57-59,62-63,67-87H,18H2 3D Structure for HMDB0038372 (Procyanidin C1 3,3',3''-tri-O-gallate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H50O30 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1323.0852 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1322.23869026 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-8-yl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 106533-62-4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1=CC(O)=C2C(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC2=C1)C1=CC(O)=C(O)C=C1)C1=C2OC(C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(C3=C4OC(C(CC4=C(O)C=C3O)OC(=O)C3=CC(O)=C(O)C(O)=C3)C3=CC(O)=C(O)C=C3)C2=C(O)C=C1O)C1=CC(O)=C(O)C=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H50O30/c67-27-16-36(75)48-46(17-27)91-58(22-2-5-30(69)34(73)8-22)62(95-65(89)25-12-42(81)55(86)43(82)13-25)52(48)50-38(77)20-39(78)51-53(63(96-66(90)26-14-44(83)56(87)45(84)15-26)59(94-61(50)51)23-3-6-31(70)35(74)9-23)49-37(76)19-32(71)28-18-47(92-64(88)24-10-40(79)54(85)41(80)11-24)57(93-60(28)49)21-1-4-29(68)33(72)7-21/h1-17,19-20,47,52-53,57-59,62-63,67-87H,18H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QKXUXZSVOPLDOD-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Biflavonoids and polyflavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Biflavonoids and polyflavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 Collision Cross Sections
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 | FDB017712 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00009229 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 35014556 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16170075 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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
| Procyanidin C1 3,3',3''-tri-O-gallate → ent-Epicatechin-(4alpha->8)-ent-epicatechin-(4alpha->8)-ent-epicatechin 3',3''-digallate | details |