Showing metabocard for (Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate (HMDB0302005)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-09-23 05:37:32 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2021-09-23 05:37:32 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0302005 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (cyanidin 3-o-beta-glucoside)(kaempferol 3-o-(2-o-beta-glucosyl-beta-glucoside)-7-o-beta-glucosiduronic acid) malonate is practically insoluble (in water) and a moderately acidic compound (based on its pKa). (cyanidin 3-o-beta-glucoside)(kaempferol 3-o-(2-o-beta-glucosyl-beta-glucoside)-7-o-beta-glucosiduronic acid) malonate can be found in chives, which makes (cyanidin 3-o-beta-glucoside)(kaempferol 3-o-(2-o-beta-glucosyl-beta-glucoside)-7-o-beta-glucosiduronic acid) malonate a potential biomarker for the consumption of this food product. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0302005 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)
Mrv0541 02241221002D
92101 0 0 0 0 999 V2000
0.2303 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 0.4228 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.2303 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1756 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 -1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1756 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0869 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 1.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3343 0.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -2.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -3.2759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9453 -3.6884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6598 -3.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6598 -2.4509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9453 -2.0384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3743 -2.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 -3.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 -4.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9126 -4.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6270 -4.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 -5.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6270 -5.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7705 -3.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4849 -4.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4849 -5.7509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7704 -6.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0559 -5.7509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0560 -4.9259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7705 -4.5134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3415 -6.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7704 -6.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 -6.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 -6.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4849 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4849 -2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 -2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 -2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 -3.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 -2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 -2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0573 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7717 -4.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0573 -4.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7717 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4862 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4862 -4.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2007 -4.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0573 -2.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 -0.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 0.0241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0573 0.4366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7718 0.0241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7718 -0.8009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0573 -1.2134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4862 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4862 0.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0573 1.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 1.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7237 -0.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5487 -0.4989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9612 -1.2134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5487 -1.9279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7237 -1.9279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3112 -1.2134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3112 -2.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9612 -2.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7862 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9612 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7862 0.2155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 -5.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
8 12 2 0 0 0 0
11 14 1 0 0 0 0
17 19 1 0 0 0 0
27 9 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
22 27 1 0 0 0 0
26 28 1 6 0 0 0
25 29 1 1 0 0 0
24 30 1 6 0 0 0
23 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
33 37 2 0 0 0 0
35 38 2 0 0 0 0
44 36 1 6 0 0 0
45 39 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
40 45 1 0 0 0 0
43 46 1 1 0 0 0
42 47 1 6 0 0 0
41 48 1 6 0 0 0
48 49 1 0 0 0 0
51 39 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
50 55 2 0 0 0 0
56 55 1 0 0 0 0
55 54 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
56 59 1 0 0 0 0
57 60 2 0 0 0 0
53 61 1 0 0 0 0
59 62 1 0 0 0 0
64 62 2 0 0 0 0
62 65 1 0 0 0 0
63 64 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
63 67 2 0 0 0 0
67 68 1 0 0 0 0
58 69 1 0 0 0 0
75 69 1 1 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
70 75 1 0 0 0 0
74 76 1 6 0 0 0
73 77 1 1 0 0 0
72 78 1 6 0 0 0
71 79 1 6 0 0 0
79 80 1 0 0 0 0
86 76 1 1 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
81 86 1 0 0 0 0
85 87 1 6 0 0 0
84 88 1 1 0 0 0
83 89 1 6 0 0 0
82 90 1 6 0 0 0
90 91 1 0 0 0 0
48 92 2 0 0 0 0
M CHG 1 3 1
M END
3D MOL for HMDB0302005 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)HMDB0302005
RDKit 3D
(Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucosid...
151160 0 0 0 0 0 0 0 0999 V2000
4.8471 -1.4311 -0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4463 -1.1399 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0108 0.0325 -2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8573 0.6678 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3756 1.6874 -2.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 0.2947 -0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 1.0391 0.0007 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8827 0.2135 -0.0306 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2618 1.0022 0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5034 0.5951 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6575 -0.6450 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9060 -1.0802 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9815 -2.3292 -2.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 -0.2510 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2419 -0.6196 -1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4554 -1.7456 -2.4092 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3289 0.2654 -1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5369 -0.2123 -2.2601 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2409 -1.1573 -1.4682 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0448 -2.3599 -2.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3071 -3.4404 -1.4197 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5288 -3.6623 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9220 -4.8870 0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7996 -3.4939 -1.1882 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9938 -4.2053 0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4726 -2.1978 -1.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9653 -1.9860 -2.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5387 -0.9646 -0.9194 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4877 -0.8547 0.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5016 -0.2334 1.1483 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0064 1.0297 1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0168 1.7905 2.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0060 2.3335 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4830 3.1462 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8439 1.0414 3.1695 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1976 0.9965 2.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2943 -0.2951 3.5261 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2636 -0.1502 4.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7942 -1.0549 2.3658 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5616 -2.2045 2.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1080 1.4783 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1106 2.5315 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8639 3.6601 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7626 4.6824 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9458 4.6300 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8570 5.6655 -1.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1949 3.5099 -1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2667 2.4639 -1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8719 1.8084 -0.8410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 1.0052 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5902 1.4239 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 -0.6890 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 0.0258 2.2137 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4113 -0.8692 3.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 -2.1278 3.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 -0.2784 4.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9745 0.7643 2.5030 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9900 -0.1527 2.8172 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3513 1.6474 1.3413 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5468 2.7955 1.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5067 -1.8722 -1.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0640 -3.0067 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5724 -2.7283 0.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4536 -1.7155 0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7059 -1.9260 -0.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3948 -0.7609 -0.8111 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7588 0.2973 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5027 0.2935 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8577 1.3521 2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6171 1.3736 3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0064 0.3482 4.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0043 2.4861 4.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6230 3.5434 3.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9945 4.6233 4.3942 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8501 3.4926 2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4781 2.4079 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7036 2.3810 0.1926 O 0 0 0 0 0 3 0 0 0 0 0 0
11.3803 1.3839 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7070 1.5178 -2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3817 0.6356 -3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7337 0.8024 -4.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4546 1.9239 -4.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8276 2.1242 -6.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8001 2.8412 -3.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5170 3.9587 -4.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4327 2.6434 -2.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4544 -2.9906 0.2364 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0502 -3.9345 -0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5075 -3.7205 1.1688 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2868 -3.1027 2.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1917 -4.0208 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4774 -4.8608 -0.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7620 -0.2757 -3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9014 0.7258 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9357 1.8965 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 -0.4324 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 -1.3432 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6944 -2.8166 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5086 -1.3035 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0647 -4.3496 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4546 -3.7943 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6091 -2.8465 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1511 -4.6789 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2242 -4.1870 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7529 -4.8528 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3463 -2.1687 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2828 -1.4189 -2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1843 -0.1654 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4054 -0.0269 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5793 2.6934 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6702 1.5117 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
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-12.1903 3.7411 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8087 1.6512 4.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6059 1.8348 3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.5673 5.5747 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5469 1.6325 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 2.4010 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 0.7598 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 -0.8064 5.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7880 1.4016 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6590 -1.0642 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4180 1.9580 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0017 3.5068 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8537 -3.4126 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2952 -3.8461 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6847 -2.5563 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4741 -2.3797 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0093 -0.5465 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6946 -0.4898 3.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8043 2.4902 5.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9447 4.5668 4.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3356 4.3117 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8290 -0.2452 -2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4566 0.0751 -5.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5356 1.4086 -6.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7614 4.0796 -5.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7201 3.3670 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2380 -2.5318 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8600 -4.8564 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0001 -4.7145 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3214 -3.2134 2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5453 -4.5719 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6957 -5.3582 -0.8781 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 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
32 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
17 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 2 0
41 49 1 0
49 50 1 0
50 51 2 0
8 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
53 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
2 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
68 69 1 0
69 70 2 0
70 71 1 0
70 72 1 0
72 73 2 0
73 74 1 0
73 75 1 0
75 76 2 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 2 0
80 81 1 0
81 82 2 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 2 0
65 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
59 7 1 0
91 63 1 0
51 10 1 0
78 67 1 0
86 79 1 0
50 14 1 0
76 69 1 0
28 19 1 0
39 30 1 0
48 42 1 0
3 93 1 0
3 94 1 0
7 95 1 6
8 96 1 6
11 97 1 0
13 98 1 0
19 99 1 1
21100 1 6
22101 1 0
22102 1 0
23103 1 0
24104 1 6
25105 1 0
26106 1 1
27107 1 0
28108 1 6
30109 1 6
32110 1 1
33111 1 0
33112 1 0
34113 1 0
35114 1 1
36115 1 0
37116 1 1
38117 1 0
39118 1 1
40119 1 0
43120 1 0
44121 1 0
46122 1 0
47123 1 0
48124 1 0
51125 1 0
53126 1 6
56127 1 0
57128 1 1
58129 1 0
59130 1 1
60131 1 0
62132 1 0
62133 1 0
63134 1 1
65135 1 6
68136 1 0
71137 1 0
72138 1 0
74139 1 0
75140 1 0
80141 1 0
81142 1 0
83143 1 0
85144 1 0
86145 1 0
87146 1 1
88147 1 0
89148 1 1
90149 1 0
91150 1 1
92151 1 0
M CHG 1 77 1
M END
3D SDF for HMDB0302005 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)
Mrv0541 02241221002D
92101 0 0 0 0 999 V2000
0.2303 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 0.4228 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
0.2303 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1756 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4640 -1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6671 1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1756 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 0.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 1.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0869 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 1.6671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6193 -0.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9043 -2.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3343 0.4228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -2.4509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -3.2759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9453 -3.6884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6598 -3.2759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6598 -2.4509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9453 -2.0384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3743 -2.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3743 -3.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4836 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 -4.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9126 -4.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6270 -4.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 -4.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1981 -5.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6270 -5.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7705 -3.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4849 -4.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4849 -5.7509 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7704 -6.1634 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0559 -5.7509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0560 -4.9259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7705 -4.5134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3415 -6.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7704 -6.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 -6.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 -6.9884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4849 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4849 -2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 -2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 -2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 -3.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 -2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 -2.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1994 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0573 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7717 -4.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0573 -4.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7717 -3.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4862 -3.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4862 -4.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2007 -4.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0573 -2.0384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 -0.8009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3428 0.0241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0573 0.4366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7718 0.0241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.7718 -0.8009 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0573 -1.2134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.4862 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4862 0.4366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0573 1.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 0.4366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6283 1.2616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7237 -0.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5487 -0.4989 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9612 -1.2134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5487 -1.9279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.7237 -1.9279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3112 -1.2134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3112 -2.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9612 -2.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7862 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.9612 0.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7862 0.2155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 -5.7509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
8 12 2 0 0 0 0
11 14 1 0 0 0 0
17 19 1 0 0 0 0
27 9 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
22 27 1 0 0 0 0
26 28 1 6 0 0 0
25 29 1 1 0 0 0
24 30 1 6 0 0 0
23 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
33 37 2 0 0 0 0
35 38 2 0 0 0 0
44 36 1 6 0 0 0
45 39 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
40 45 1 0 0 0 0
43 46 1 1 0 0 0
42 47 1 6 0 0 0
41 48 1 6 0 0 0
48 49 1 0 0 0 0
51 39 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
50 55 2 0 0 0 0
56 55 1 0 0 0 0
55 54 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
56 59 1 0 0 0 0
57 60 2 0 0 0 0
53 61 1 0 0 0 0
59 62 1 0 0 0 0
64 62 2 0 0 0 0
62 65 1 0 0 0 0
63 64 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
63 67 2 0 0 0 0
67 68 1 0 0 0 0
58 69 1 0 0 0 0
75 69 1 1 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
70 75 1 0 0 0 0
74 76 1 6 0 0 0
73 77 1 1 0 0 0
72 78 1 6 0 0 0
71 79 1 6 0 0 0
79 80 1 0 0 0 0
86 76 1 1 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
81 86 1 0 0 0 0
85 87 1 6 0 0 0
84 88 1 1 0 0 0
83 89 1 6 0 0 0
82 90 1 6 0 0 0
90 91 1 0 0 0 0
48 92 2 0 0 0 0
M CHG 1 3 1
M END
> <DATABASE_ID>
HMDB0302005
> <DATABASE_NAME>
hmdb
> <SMILES>
OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4OC(=O)CC(=O)OC[C@@H]4O[C@@H](OC5=C([O+]=C6C=C(O)C=C(O)C6=C5)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@@H]4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44-,45+,46+,50+,51+,52+,54+,55-,56+,57-/m0/s1
> <INCHI_KEY>
YNAGDGFNQJEKFF-HDRGTTCUSA-O
> <FORMULA>
C57H59O35
> <MOLECULAR_WEIGHT>
1304.0574
> <EXACT_MASS>
1303.283688658
> <JCHEM_ACCEPTOR_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
123.19335223650879
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
> <ALOGPS_LOGP>
1.03
> <JCHEM_LOGP>
-3.8311999999999964
> <ALOGPS_LOGS>
-3.21
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.380094981824233
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.69180515958886
> <JCHEM_PKA_STRONGEST_BASIC>
-5.249391472205397
> <JCHEM_POLAR_SURFACE_AREA>
567.3200000000003
> <JCHEM_REFRACTIVITY>
299.98059999999987
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.27e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0302005 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)HMDB0302005
RDKit 3D
(Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucosid...
151160 0 0 0 0 0 0 0 0999 V2000
4.8471 -1.4311 -0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4463 -1.1399 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0108 0.0325 -2.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8573 0.6678 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3756 1.6874 -2.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2533 0.2947 -0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 1.0391 0.0007 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8827 0.2135 -0.0306 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2618 1.0022 0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5034 0.5951 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6575 -0.6450 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9060 -1.0802 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9815 -2.3292 -2.0341 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 -0.2510 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2419 -0.6196 -1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4554 -1.7456 -2.4092 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3289 0.2654 -1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5369 -0.2123 -2.2601 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2409 -1.1573 -1.4682 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0448 -2.3599 -2.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3071 -3.4404 -1.4197 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5288 -3.6623 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9220 -4.8870 0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7996 -3.4939 -1.1882 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9938 -4.2053 0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4726 -2.1978 -1.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9653 -1.9860 -2.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5387 -0.9646 -0.9194 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4877 -0.8547 0.4756 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5016 -0.2334 1.1483 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0064 1.0297 1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0168 1.7905 2.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.0060 2.3335 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4830 3.1462 0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8439 1.0414 3.1695 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1976 0.9965 2.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2943 -0.2951 3.5261 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.2636 -0.1502 4.4789 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7942 -1.0549 2.3658 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5616 -2.2045 2.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1080 1.4783 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1106 2.5315 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8639 3.6601 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7626 4.6824 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9458 4.6300 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8570 5.6655 -1.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1949 3.5099 -1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2667 2.4639 -1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8719 1.8084 -0.8410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8458 1.0052 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5902 1.4239 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8905 -0.6890 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 0.0258 2.2137 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4113 -0.8692 3.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 -2.1278 3.2961 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 -0.2784 4.6143 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9745 0.7643 2.5030 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9900 -0.1527 2.8172 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3513 1.6474 1.3413 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5468 2.7955 1.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5067 -1.8722 -1.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0640 -3.0067 -1.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5724 -2.7283 0.0376 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4536 -1.7155 0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7059 -1.9260 -0.5320 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3948 -0.7609 -0.8111 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7588 0.2973 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5027 0.2935 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8577 1.3521 2.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6171 1.3736 3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0064 0.3482 4.1404 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0043 2.4861 4.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6230 3.5434 3.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9945 4.6233 4.3942 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8501 3.4926 2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4781 2.4079 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7036 2.3810 0.1926 O 0 0 0 0 0 3 0 0 0 0 0 0
11.3803 1.3839 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7070 1.5178 -2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3817 0.6356 -3.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7337 0.8024 -4.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4546 1.9239 -4.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8276 2.1242 -6.0762 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8001 2.8412 -3.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5170 3.9587 -4.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4327 2.6434 -2.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4544 -2.9906 0.2364 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0502 -3.9345 -0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5075 -3.7205 1.1688 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2868 -3.1027 2.3682 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1917 -4.0208 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4774 -4.8608 -0.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7620 -0.2757 -3.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9014 0.7258 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9357 1.8965 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 -0.4324 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8311 -1.3432 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6944 -2.8166 -2.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5086 -1.3035 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0647 -4.3496 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4546 -3.7943 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6091 -2.8465 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1511 -4.6789 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2242 -4.1870 -1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7529 -4.8528 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3463 -2.1687 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2828 -1.4189 -2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1843 -0.1654 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4054 -0.0269 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5793 2.6934 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6702 1.5117 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7501 2.9821 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1903 3.7411 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8087 1.6512 4.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6059 1.8348 3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1277 -0.8483 4.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3800 -0.0675 4.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7544 -1.4654 2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2623 -2.9085 2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9350 3.6675 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5673 5.5747 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6852 5.5939 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1052 3.4118 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5469 1.6325 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 2.4010 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 0.7598 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2807 -0.8064 5.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7880 1.4016 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6590 -1.0642 2.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4180 1.9580 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0017 3.5068 1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8537 -3.4126 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2952 -3.8461 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6847 -2.5563 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4741 -2.3797 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0093 -0.5465 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6946 -0.4898 3.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8043 2.4902 5.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9447 4.5668 4.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3356 4.3117 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8290 -0.2452 -2.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4566 0.0751 -5.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5356 1.4086 -6.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7614 4.0796 -5.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7201 3.3670 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2380 -2.5318 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8600 -4.8564 -0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0001 -4.7145 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3214 -3.2134 2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5453 -4.5719 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6957 -5.3582 -0.8781 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 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 1 0
12 14 2 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
21 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
32 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
39 40 1 0
17 41 2 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 2 0
41 49 1 0
49 50 1 0
50 51 2 0
8 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
53 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
2 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
67 68 2 0
68 69 1 0
69 70 2 0
70 71 1 0
70 72 1 0
72 73 2 0
73 74 1 0
73 75 1 0
75 76 2 0
76 77 1 0
77 78 2 0
78 79 1 0
79 80 2 0
80 81 1 0
81 82 2 0
82 83 1 0
82 84 1 0
84 85 1 0
84 86 2 0
65 87 1 0
87 88 1 0
87 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
59 7 1 0
91 63 1 0
51 10 1 0
78 67 1 0
86 79 1 0
50 14 1 0
76 69 1 0
28 19 1 0
39 30 1 0
48 42 1 0
3 93 1 0
3 94 1 0
7 95 1 6
8 96 1 6
11 97 1 0
13 98 1 0
19 99 1 1
21100 1 6
22101 1 0
22102 1 0
23103 1 0
24104 1 6
25105 1 0
26106 1 1
27107 1 0
28108 1 6
30109 1 6
32110 1 1
33111 1 0
33112 1 0
34113 1 0
35114 1 1
36115 1 0
37116 1 1
38117 1 0
39118 1 1
40119 1 0
43120 1 0
44121 1 0
46122 1 0
47123 1 0
48124 1 0
51125 1 0
53126 1 6
56127 1 0
57128 1 1
58129 1 0
59130 1 1
60131 1 0
62132 1 0
62133 1 0
63134 1 1
65135 1 6
68136 1 0
71137 1 0
72138 1 0
74139 1 0
75140 1 0
80141 1 0
81142 1 0
83143 1 0
85144 1 0
86145 1 0
87146 1 1
88147 1 0
89148 1 1
90149 1 0
91150 1 1
92151 1 0
M CHG 1 77 1
M END
PDB for HMDB0302005 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)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 0.430 0.051 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 1.765 0.789 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.866 0.789 0.000 0.00 0.00 O+1 HETATM 4 C UNK 0 0.430 -1.489 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.112 0.051 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.765 2.342 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.194 0.051 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.866 -2.265 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 1.765 -2.265 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 4.440 0.789 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 3.112 3.112 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.194 -1.489 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.555 0.789 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.440 2.342 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 5.762 0.006 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.555 -2.265 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.889 0.051 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 5.781 3.112 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.889 -1.489 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -3.555 -3.812 0.000 0.00 0.00 O+0 HETATM 21 O UNK 0 -6.224 0.789 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 0.431 -4.575 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 0.431 -6.115 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.765 -6.885 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 3.098 -6.115 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.098 -4.575 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 1.765 -3.805 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 4.432 -3.805 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 4.432 -6.885 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 1.765 -8.425 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.903 -6.885 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.903 -8.425 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.236 -9.195 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.570 -8.425 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.904 -9.195 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -6.237 -8.425 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -2.236 -10.735 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -4.904 -10.735 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 -8.905 -6.885 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 -10.238 -9.195 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -10.238 -10.735 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.905 -11.505 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.571 -10.735 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.571 -9.195 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -8.905 -8.425 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -6.237 -11.505 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -8.905 -13.045 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -11.572 -11.505 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -11.572 -13.045 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -11.572 -6.885 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.238 -6.115 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -10.238 -4.575 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -11.572 -3.805 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -12.906 -4.575 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -12.906 -6.115 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -14.239 -6.885 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -14.239 -3.805 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -15.573 -4.575 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -15.573 -6.115 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -14.239 -2.265 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -11.572 -2.265 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -16.907 -6.885 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -18.241 -9.195 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -16.907 -8.425 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -18.241 -6.115 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -19.574 -6.885 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -19.574 -8.425 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -20.908 -9.195 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -16.907 -3.805 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -15.573 -1.495 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 -15.573 0.045 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -16.907 0.815 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -18.241 0.045 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -18.241 -1.495 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -16.907 -2.265 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -19.574 -2.265 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -19.574 0.815 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 -16.907 2.355 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 -14.239 0.815 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -14.239 2.355 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -21.884 -0.931 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -23.424 -0.931 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 -24.194 -2.265 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -23.424 -3.599 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -21.884 -3.599 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -21.114 -2.265 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -21.114 -4.932 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -24.194 -4.932 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -25.734 -2.265 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -24.194 0.402 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 -25.734 0.402 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -12.906 -10.735 0.000 0.00 0.00 O+0 CONECT 1 2 3 4 CONECT 2 1 5 6 CONECT 3 1 7 CONECT 4 1 8 9 CONECT 5 2 10 CONECT 6 2 11 CONECT 7 3 12 13 CONECT 8 4 12 CONECT 9 4 27 CONECT 10 5 14 15 CONECT 11 6 14 CONECT 12 7 16 8 CONECT 13 7 17 CONECT 14 10 18 11 CONECT 15 10 CONECT 16 12 19 20 CONECT 17 13 21 19 CONECT 18 14 CONECT 19 16 17 CONECT 20 16 CONECT 21 17 CONECT 22 23 27 CONECT 23 22 24 31 CONECT 24 23 25 30 CONECT 25 24 26 29 CONECT 26 25 27 28 CONECT 27 9 26 22 CONECT 28 26 CONECT 29 25 CONECT 30 24 CONECT 31 23 32 CONECT 32 31 33 CONECT 33 32 34 37 CONECT 34 33 35 CONECT 35 34 36 38 CONECT 36 35 44 CONECT 37 33 CONECT 38 35 CONECT 39 45 51 CONECT 40 41 45 CONECT 41 40 42 48 CONECT 42 41 43 47 CONECT 43 42 44 46 CONECT 44 36 43 45 CONECT 45 39 44 40 CONECT 46 43 CONECT 47 42 CONECT 48 41 49 92 CONECT 49 48 CONECT 50 51 55 CONECT 51 39 50 52 CONECT 52 51 53 CONECT 53 52 54 61 CONECT 54 53 55 57 CONECT 55 50 56 54 CONECT 56 55 59 CONECT 57 54 58 60 CONECT 58 57 59 69 CONECT 59 58 56 62 CONECT 60 57 CONECT 61 53 CONECT 62 59 64 65 CONECT 63 64 67 CONECT 64 62 63 CONECT 65 62 66 CONECT 66 65 67 CONECT 67 66 63 68 CONECT 68 67 CONECT 69 58 75 CONECT 70 71 75 CONECT 71 70 72 79 CONECT 72 71 73 78 CONECT 73 72 74 77 CONECT 74 73 75 76 CONECT 75 69 74 70 CONECT 76 74 86 CONECT 77 73 CONECT 78 72 CONECT 79 71 80 CONECT 80 79 CONECT 81 82 86 CONECT 82 81 83 90 CONECT 83 82 84 89 CONECT 84 83 85 88 CONECT 85 84 86 87 CONECT 86 76 85 81 CONECT 87 85 CONECT 88 84 CONECT 89 83 CONECT 90 82 91 CONECT 91 90 CONECT 92 48 MASTER 0 0 0 0 0 0 0 0 92 0 202 0 END 3D PDB for HMDB0302005 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)COMPND HMDB0302005 HETATM 1 O1 UNL 1 4.847 -1.431 -0.472 1.00 0.00 O HETATM 2 C1 UNL 1 5.446 -1.140 -1.512 1.00 0.00 C HETATM 3 C2 UNL 1 5.011 0.033 -2.308 1.00 0.00 C HETATM 4 C3 UNL 1 3.857 0.668 -1.656 1.00 0.00 C HETATM 5 O2 UNL 1 3.376 1.687 -2.270 1.00 0.00 O HETATM 6 O3 UNL 1 3.253 0.295 -0.485 1.00 0.00 O HETATM 7 C4 UNL 1 2.133 1.039 0.001 1.00 0.00 C HETATM 8 C5 UNL 1 0.883 0.214 -0.031 1.00 0.00 C HETATM 9 O4 UNL 1 -0.262 1.002 0.053 1.00 0.00 O HETATM 10 C6 UNL 1 -1.503 0.595 -0.448 1.00 0.00 C HETATM 11 C7 UNL 1 -1.657 -0.645 -0.993 1.00 0.00 C HETATM 12 C8 UNL 1 -2.906 -1.080 -1.501 1.00 0.00 C HETATM 13 O5 UNL 1 -2.981 -2.329 -2.034 1.00 0.00 O HETATM 14 C9 UNL 1 -3.995 -0.251 -1.450 1.00 0.00 C HETATM 15 C10 UNL 1 -5.242 -0.620 -1.901 1.00 0.00 C HETATM 16 O6 UNL 1 -5.455 -1.746 -2.409 1.00 0.00 O HETATM 17 C11 UNL 1 -6.329 0.265 -1.806 1.00 0.00 C HETATM 18 O7 UNL 1 -7.537 -0.212 -2.260 1.00 0.00 O HETATM 19 C12 UNL 1 -8.241 -1.157 -1.468 1.00 0.00 C HETATM 20 O8 UNL 1 -8.045 -2.360 -2.177 1.00 0.00 O HETATM 21 C13 UNL 1 -8.307 -3.440 -1.420 1.00 0.00 C HETATM 22 C14 UNL 1 -7.529 -3.662 -0.168 1.00 0.00 C HETATM 23 O9 UNL 1 -7.922 -4.887 0.454 1.00 0.00 O HETATM 24 C15 UNL 1 -9.800 -3.494 -1.188 1.00 0.00 C HETATM 25 O10 UNL 1 -9.994 -4.205 0.014 1.00 0.00 O HETATM 26 C16 UNL 1 -10.473 -2.198 -1.225 1.00 0.00 C HETATM 27 O11 UNL 1 -10.965 -1.986 -2.539 1.00 0.00 O HETATM 28 C17 UNL 1 -9.539 -0.965 -0.919 1.00 0.00 C HETATM 29 O12 UNL 1 -9.488 -0.855 0.476 1.00 0.00 O HETATM 30 C18 UNL 1 -10.502 -0.233 1.148 1.00 0.00 C HETATM 31 O13 UNL 1 -10.006 1.030 1.629 1.00 0.00 O HETATM 32 C19 UNL 1 -11.017 1.790 2.158 1.00 0.00 C HETATM 33 C20 UNL 1 -12.006 2.333 1.147 1.00 0.00 C HETATM 34 O14 UNL 1 -11.483 3.146 0.191 1.00 0.00 O HETATM 35 C21 UNL 1 -11.844 1.041 3.169 1.00 0.00 C HETATM 36 O15 UNL 1 -13.198 0.997 2.845 1.00 0.00 O HETATM 37 C22 UNL 1 -11.294 -0.295 3.526 1.00 0.00 C HETATM 38 O16 UNL 1 -10.264 -0.150 4.479 1.00 0.00 O HETATM 39 C23 UNL 1 -10.794 -1.055 2.366 1.00 0.00 C HETATM 40 O17 UNL 1 -11.562 -2.205 2.100 1.00 0.00 O HETATM 41 C24 UNL 1 -6.108 1.478 -1.279 1.00 0.00 C HETATM 42 C25 UNL 1 -7.111 2.531 -1.139 1.00 0.00 C HETATM 43 C26 UNL 1 -6.864 3.660 -0.385 1.00 0.00 C HETATM 44 C27 UNL 1 -7.763 4.682 -0.378 1.00 0.00 C HETATM 45 C28 UNL 1 -8.946 4.630 -1.119 1.00 0.00 C HETATM 46 O18 UNL 1 -9.857 5.666 -1.114 1.00 0.00 O HETATM 47 C29 UNL 1 -9.195 3.510 -1.869 1.00 0.00 C HETATM 48 C30 UNL 1 -8.267 2.464 -1.872 1.00 0.00 C HETATM 49 O19 UNL 1 -4.872 1.808 -0.841 1.00 0.00 O HETATM 50 C31 UNL 1 -3.846 1.005 -0.903 1.00 0.00 C HETATM 51 C32 UNL 1 -2.590 1.424 -0.403 1.00 0.00 C HETATM 52 O20 UNL 1 0.891 -0.689 1.063 1.00 0.00 O HETATM 53 C33 UNL 1 0.669 0.026 2.214 1.00 0.00 C HETATM 54 C34 UNL 1 0.411 -0.869 3.384 1.00 0.00 C HETATM 55 O21 UNL 1 0.398 -2.128 3.296 1.00 0.00 O HETATM 56 O22 UNL 1 0.180 -0.278 4.614 1.00 0.00 O HETATM 57 C35 UNL 1 1.975 0.764 2.503 1.00 0.00 C HETATM 58 O23 UNL 1 2.990 -0.153 2.817 1.00 0.00 O HETATM 59 C36 UNL 1 2.351 1.647 1.341 1.00 0.00 C HETATM 60 O24 UNL 1 1.547 2.796 1.446 1.00 0.00 O HETATM 61 O25 UNL 1 6.507 -1.872 -1.959 1.00 0.00 O HETATM 62 C37 UNL 1 7.064 -3.007 -1.366 1.00 0.00 C HETATM 63 C38 UNL 1 7.572 -2.728 0.038 1.00 0.00 C HETATM 64 O26 UNL 1 8.454 -1.715 0.028 1.00 0.00 O HETATM 65 C39 UNL 1 9.706 -1.926 -0.532 1.00 0.00 C HETATM 66 O27 UNL 1 10.395 -0.761 -0.811 1.00 0.00 O HETATM 67 C40 UNL 1 10.759 0.297 -0.059 1.00 0.00 C HETATM 68 C41 UNL 1 10.503 0.294 1.302 1.00 0.00 C HETATM 69 C42 UNL 1 10.858 1.352 2.106 1.00 0.00 C HETATM 70 C43 UNL 1 10.617 1.374 3.460 1.00 0.00 C HETATM 71 O28 UNL 1 10.006 0.348 4.140 1.00 0.00 O HETATM 72 C44 UNL 1 11.004 2.486 4.225 1.00 0.00 C HETATM 73 C45 UNL 1 11.623 3.543 3.608 1.00 0.00 C HETATM 74 O29 UNL 1 11.994 4.623 4.394 1.00 0.00 O HETATM 75 C46 UNL 1 11.850 3.493 2.253 1.00 0.00 C HETATM 76 C47 UNL 1 11.478 2.408 1.475 1.00 0.00 C HETATM 77 O30 UNL 1 11.704 2.381 0.193 1.00 0.00 O1+ HETATM 78 C48 UNL 1 11.380 1.384 -0.620 1.00 0.00 C HETATM 79 C49 UNL 1 11.707 1.518 -2.044 1.00 0.00 C HETATM 80 C50 UNL 1 11.382 0.636 -3.012 1.00 0.00 C HETATM 81 C51 UNL 1 11.734 0.802 -4.351 1.00 0.00 C HETATM 82 C52 UNL 1 12.455 1.924 -4.730 1.00 0.00 C HETATM 83 O31 UNL 1 12.828 2.124 -6.076 1.00 0.00 O HETATM 84 C53 UNL 1 12.800 2.841 -3.764 1.00 0.00 C HETATM 85 O32 UNL 1 13.517 3.959 -4.141 1.00 0.00 O HETATM 86 C54 UNL 1 12.433 2.643 -2.434 1.00 0.00 C HETATM 87 C55 UNL 1 10.454 -2.991 0.236 1.00 0.00 C HETATM 88 O33 UNL 1 11.050 -3.935 -0.585 1.00 0.00 O HETATM 89 C56 UNL 1 9.508 -3.720 1.169 1.00 0.00 C HETATM 90 O34 UNL 1 9.287 -3.103 2.368 1.00 0.00 O HETATM 91 C57 UNL 1 8.192 -4.021 0.506 1.00 0.00 C HETATM 92 O35 UNL 1 8.477 -4.861 -0.583 1.00 0.00 O HETATM 93 H1 UNL 1 4.762 -0.276 -3.363 1.00 0.00 H HETATM 94 H2 UNL 1 5.901 0.726 -2.357 1.00 0.00 H HETATM 95 H3 UNL 1 1.936 1.896 -0.718 1.00 0.00 H HETATM 96 H4 UNL 1 0.899 -0.432 -0.955 1.00 0.00 H HETATM 97 H5 UNL 1 -0.831 -1.343 -1.053 1.00 0.00 H HETATM 98 H6 UNL 1 -3.694 -2.817 -2.429 1.00 0.00 H HETATM 99 H7 UNL 1 -7.509 -1.304 -0.576 1.00 0.00 H HETATM 100 H8 UNL 1 -8.065 -4.350 -2.075 1.00 0.00 H HETATM 101 H9 UNL 1 -6.455 -3.794 -0.412 1.00 0.00 H HETATM 102 H10 UNL 1 -7.609 -2.847 0.567 1.00 0.00 H HETATM 103 H11 UNL 1 -8.151 -4.679 1.398 1.00 0.00 H HETATM 104 H12 UNL 1 -10.224 -4.187 -1.989 1.00 0.00 H HETATM 105 H13 UNL 1 -10.753 -4.853 -0.085 1.00 0.00 H HETATM 106 H14 UNL 1 -11.346 -2.169 -0.569 1.00 0.00 H HETATM 107 H15 UNL 1 -10.283 -1.419 -2.992 1.00 0.00 H HETATM 108 H16 UNL 1 -10.184 -0.165 -1.295 1.00 0.00 H HETATM 109 H17 UNL 1 -11.405 -0.027 0.566 1.00 0.00 H HETATM 110 H18 UNL 1 -10.579 2.693 2.674 1.00 0.00 H HETATM 111 H19 UNL 1 -12.670 1.512 0.740 1.00 0.00 H HETATM 112 H20 UNL 1 -12.750 2.982 1.720 1.00 0.00 H HETATM 113 H21 UNL 1 -12.190 3.741 -0.173 1.00 0.00 H HETATM 114 H22 UNL 1 -11.809 1.651 4.126 1.00 0.00 H HETATM 115 H23 UNL 1 -13.606 1.835 3.127 1.00 0.00 H HETATM 116 H24 UNL 1 -12.128 -0.848 4.071 1.00 0.00 H HETATM 117 H25 UNL 1 -9.380 -0.068 4.078 1.00 0.00 H HETATM 118 H26 UNL 1 -9.754 -1.465 2.719 1.00 0.00 H HETATM 119 H27 UNL 1 -11.262 -2.909 2.741 1.00 0.00 H HETATM 120 H28 UNL 1 -5.935 3.668 0.180 1.00 0.00 H HETATM 121 H29 UNL 1 -7.567 5.575 0.218 1.00 0.00 H HETATM 122 H30 UNL 1 -10.685 5.594 -1.655 1.00 0.00 H HETATM 123 H31 UNL 1 -10.105 3.412 -2.472 1.00 0.00 H HETATM 124 H32 UNL 1 -8.547 1.632 -2.501 1.00 0.00 H HETATM 125 H33 UNL 1 -2.484 2.401 0.012 1.00 0.00 H HETATM 126 H34 UNL 1 -0.140 0.760 2.173 1.00 0.00 H HETATM 127 H35 UNL 1 -0.281 -0.806 5.356 1.00 0.00 H HETATM 128 H36 UNL 1 1.788 1.402 3.384 1.00 0.00 H HETATM 129 H37 UNL 1 2.659 -1.064 2.587 1.00 0.00 H HETATM 130 H38 UNL 1 3.418 1.958 1.510 1.00 0.00 H HETATM 131 H39 UNL 1 2.002 3.507 1.963 1.00 0.00 H HETATM 132 H40 UNL 1 7.854 -3.413 -2.026 1.00 0.00 H HETATM 133 H41 UNL 1 6.295 -3.846 -1.330 1.00 0.00 H HETATM 134 H42 UNL 1 6.685 -2.556 0.691 1.00 0.00 H HETATM 135 H43 UNL 1 9.474 -2.380 -1.536 1.00 0.00 H HETATM 136 H44 UNL 1 10.009 -0.547 1.788 1.00 0.00 H HETATM 137 H45 UNL 1 9.695 -0.490 3.718 1.00 0.00 H HETATM 138 H46 UNL 1 10.804 2.490 5.285 1.00 0.00 H HETATM 139 H47 UNL 1 12.945 4.567 4.797 1.00 0.00 H HETATM 140 H48 UNL 1 12.336 4.312 1.750 1.00 0.00 H HETATM 141 H49 UNL 1 10.829 -0.245 -2.799 1.00 0.00 H HETATM 142 H50 UNL 1 11.457 0.075 -5.104 1.00 0.00 H HETATM 143 H51 UNL 1 12.536 1.409 -6.723 1.00 0.00 H HETATM 144 H52 UNL 1 13.761 4.080 -5.110 1.00 0.00 H HETATM 145 H53 UNL 1 12.720 3.367 -1.712 1.00 0.00 H HETATM 146 H54 UNL 1 11.238 -2.532 0.861 1.00 0.00 H HETATM 147 H55 UNL 1 10.860 -4.856 -0.337 1.00 0.00 H HETATM 148 H56 UNL 1 10.000 -4.714 1.403 1.00 0.00 H HETATM 149 H57 UNL 1 8.321 -3.213 2.639 1.00 0.00 H HETATM 150 H58 UNL 1 7.545 -4.572 1.221 1.00 0.00 H HETATM 151 H59 UNL 1 7.696 -5.358 -0.878 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 61 CONECT 3 4 93 94 CONECT 4 5 5 6 CONECT 6 7 CONECT 7 8 59 95 CONECT 8 9 52 96 CONECT 9 10 CONECT 10 11 11 51 CONECT 11 12 97 CONECT 12 13 14 14 CONECT 13 98 CONECT 14 15 50 CONECT 15 16 16 17 CONECT 17 18 41 41 CONECT 18 19 CONECT 19 20 28 99 CONECT 20 21 CONECT 21 22 24 100 CONECT 22 23 101 102 CONECT 23 103 CONECT 24 25 26 104 CONECT 25 105 CONECT 26 27 28 106 CONECT 27 107 CONECT 28 29 108 CONECT 29 30 CONECT 30 31 39 109 CONECT 31 32 CONECT 32 33 35 110 CONECT 33 34 111 112 CONECT 34 113 CONECT 35 36 37 114 CONECT 36 115 CONECT 37 38 39 116 CONECT 38 117 CONECT 39 40 118 CONECT 40 119 CONECT 41 42 49 CONECT 42 43 43 48 CONECT 43 44 120 CONECT 44 45 45 121 CONECT 45 46 47 CONECT 46 122 CONECT 47 48 48 123 CONECT 48 124 CONECT 49 50 CONECT 50 51 51 CONECT 51 125 CONECT 52 53 CONECT 53 54 57 126 CONECT 54 55 55 56 CONECT 56 127 CONECT 57 58 59 128 CONECT 58 129 CONECT 59 60 130 CONECT 60 131 CONECT 61 62 CONECT 62 63 132 133 CONECT 63 64 91 134 CONECT 64 65 CONECT 65 66 87 135 CONECT 66 67 CONECT 67 68 68 78 CONECT 68 69 136 CONECT 69 70 70 76 CONECT 70 71 72 CONECT 71 137 CONECT 72 73 73 138 CONECT 73 74 75 CONECT 74 139 CONECT 75 76 76 140 CONECT 76 77 CONECT 77 78 78 CONECT 78 79 CONECT 79 80 80 86 CONECT 80 81 141 CONECT 81 82 82 142 CONECT 82 83 84 CONECT 83 143 CONECT 84 85 86 86 CONECT 85 144 CONECT 86 145 CONECT 87 88 89 146 CONECT 88 147 CONECT 89 90 91 148 CONECT 90 149 CONECT 91 92 150 CONECT 92 151 END SMILES for HMDB0302005 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4OC(=O)CC(=O)OC[C@@H]4O[C@@H](OC5=C([O+]=C6C=C(O)C=C(O)C6=C5)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@@H]4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O INCHI for HMDB0302005 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44-,45+,46+,50+,51+,52+,54+,55-,56+,57-/m0/s1 Structure for HMDB0302005 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate)
3D Structure for HMDB0302005 ((Cyanidin 3-O-beta-glucoside)(kaempferol 3-O-(2-O-beta-glucosyl-beta-glucoside)-7-O-beta-glucosiduronic acid) malonate) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C57H59O35 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1304.0574 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1303.283688658 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5S,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3R,4S,5S,6S)-6-{[(3-{[(2S,3R,4S,5S,6R)-6-carboxy-2-[(3-{[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@H]2OC2=C(OC3=CC(O[C@@H]4O[C@H]([C@@H](O)[C@H](O)[C@H]4OC(=O)CC(=O)OC[C@@H]4O[C@@H](OC5=C([O+]=C6C=C(O)C=C(O)C6=C5)C5=CC(O)=C(O)C=C5)[C@H](O)[C@@H](O)[C@@H]4O)C(O)=O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H58O35/c58-14-30-36(68)40(72)46(78)55(86-30)92-52-42(74)37(69)31(15-59)87-57(52)90-49-39(71)35-26(65)10-21(11-28(35)84-48(49)17-1-4-19(60)5-2-17)82-56-51(44(76)43(75)50(91-56)53(79)80)89-34(67)13-33(66)81-16-32-38(70)41(73)45(77)54(88-32)85-29-12-22-24(63)8-20(61)9-27(22)83-47(29)18-3-6-23(62)25(64)7-18/h1-12,30-32,36-38,40-46,50-52,54-59,68-70,72-78H,13-16H2,(H6-,60,61,62,63,64,65,71,79,80)/p+1/t30-,31-,32-,36+,37+,38+,40-,41-,42-,43-,44-,45+,46+,50+,51+,52+,54+,55-,56+,57-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YNAGDGFNQJEKFF-HDRGTTCUSA-O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Flavonoid glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Flavonoid-7-O-glucuronides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB001736 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
