Showing NP-Card for 3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+ (NP0031449)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:31:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:00:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031449 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 2-(3,4,5-Trihydroxyphenyl)-3-[2-O-[6-O-[(E)-3-(3-methoxy-4-hydroxyphenyl)propenoyl]-beta-D-glucopyranosyl]-6-O-[(E)-3-(4-hydroxyphenyl)propenoyl]-beta-D-glucopyranosyloxy]-5-[6-O-(3-hydroxy-1,3-dioxopropyl)-beta-D-glucopyranosyloxy]-7-hydroxy-1-benzopyrylium belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. 3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+ is found in Ajuga reptans. 3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+ was first documented in 2001 (Terahara, N., et al.). Based on a literature review very few articles have been published on 2-(3,4,5-Trihydroxyphenyl)-3-[2-O-[6-O-[(E)-3-(3-methoxy-4-hydroxyphenyl)propenoyl]-beta-D-glucopyranosyl]-6-O-[(E)-3-(4-hydroxyphenyl)propenoyl]-beta-D-glucopyranosyloxy]-5-[6-O-(3-hydroxy-1,3-dioxopropyl)-beta-D-glucopyranosyloxy]-7-hydroxy-1-benzopyrylium. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031449 (3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+)
Mrv1652306202100313D
142149 0 0 0 0 999 V2000
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M CHG 1 46 1
M END
3D MOL for NP0031449 (3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+)
RDKit 3D
142149 0 0 0 0 0 0 0 0999 V2000
3.7883 2.5764 -6.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4235 1.3384 -6.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8708 1.1854 -4.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 1.9287 -3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9644 1.6577 -2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4646 2.3460 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 3.6440 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5264 4.2110 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2375 3.5614 1.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3172 5.5296 -0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4925 6.2123 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1226 -0.2076 -2.1203 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7364 -1.5049 -2.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1030 -1.6613 -2.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2981 -2.3499 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 -2.7681 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7525 -2.5006 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2289 -3.3111 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6642 -3.5001 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1866 -4.7978 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5473 -5.0030 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3824 -3.9133 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7019 -4.1631 0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8798 -2.6171 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5184 -2.4128 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 1.0597 -2.5852 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8671 1.1803 -4.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 2.2811 -2.0175 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8211 3.4558 -2.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7247 5.3206 0.7304 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0352 5.1858 0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 6.8011 0.7552 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2210 7.5264 1.6301 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 6.9924 1.2305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4571 8.3688 1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9060 0.6323 -2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3257 -0.1190 -3.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7992 0.1584 -4.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2160 -0.6041 -5.6199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 2.6288 -5.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4086 3.4290 -6.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6517 2.6231 -7.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 2.7023 -3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3601 1.7251 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 4.3094 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 7.2541 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6444 5.7937 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9853 6.4003 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7012 4.8227 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 2.4029 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6172 0.7054 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 -0.6646 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2383 -3.1782 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 -4.1397 2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5464 -4.3156 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4131 -4.8710 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3733 -8.8765 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4819 -7.9970 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8784 -7.7706 3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4528 -1.9359 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2094 -2.6710 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3003 -1.6726 3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8294 -0.1573 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9973 -0.8616 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6673 0.2927 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0367 -5.2862 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 -7.1648 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 -5.2631 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 -2.9822 3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7895 -2.2791 3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9805 0.8328 3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 2.4688 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7871 1.1669 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9268 -0.1913 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 -2.3698 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 -1.5063 -3.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 -1.9576 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5685 -3.8899 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -5.6604 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9538 -6.0105 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1660 -3.3202 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5235 -1.7624 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1281 -1.3990 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 1.0826 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6112 0.6368 -4.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8958 2.3760 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 3.3891 -3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7949 4.9408 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2001 4.2255 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4791 7.2493 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1269 7.2791 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 6.7263 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2760 8.8663 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3237 0.4092 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0555 -0.9153 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7772 -0.2283 -6.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
70 71 2 0
84 83 2 0
71 65 1 0
83 82 1 0
45 46 2 0
21 20 2 0
20 19 1 0
19 47 2 0
47 46 1 0
82 5 2 0
42 43 1 0
22 23 1 0
61 62 2 0
47 48 1 0
84 85 1 0
48 56 2 0
68 69 1 0
56 54 1 0
60 61 1 0
54 52 2 0
65 66 2 0
52 50 1 0
10 8 1 0
50 49 2 0
49 48 1 0
63 64 2 0
50 51 1 0
8 7 1 0
52 53 1 0
66 67 1 0
54 55 1 0
7 6 2 0
6 5 1 0
24 39 1 0
39 37 1 0
37 35 1 0
35 26 1 0
26 25 1 0
25 24 1 0
35 36 1 0
17 16 1 0
16 74 1 0
74 72 1 0
72 58 1 0
58 57 1 0
57 17 1 0
72 73 1 0
74 75 1 0
16 15 1 0
59 60 1 0
19 18 1 0
37 38 1 0
39 40 1 0
67 68 2 0
26 27 1 0
8 9 2 0
27 28 1 0
64 65 1 0
21 22 1 0
5 4 1 0
22 41 2 0
14 76 1 0
76 78 1 0
78 80 1 0
80 12 1 0
12 13 1 0
13 14 1 0
80 81 1 0
78 79 1 0
76 77 1 0
11 10 1 0
68 70 1 0
3 2 1 0
41 42 1 0
2 1 1 0
4 3 2 0
28 29 1 0
42 44 2 0
29 31 1 0
44 45 1 0
31 32 1 0
45 21 1 0
32 34 1 0
61 63 1 0
29 30 2 0
3 84 1 0
32 33 2 0
24 23 1 0
58 59 1 0
17 18 1 0
12 11 1 0
14 15 1 0
63123 1 0
64124 1 0
66125 1 0
67126 1 0
70128 1 0
71129 1 0
69127 1 0
7 91 1 0
6 90 1 0
4 89 1 0
83141 1 0
82140 1 0
85142 1 0
24 99 1 1
35106 1 6
36107 1 0
37108 1 1
38109 1 0
39110 1 6
40111 1 0
26100 1 1
27101 1 0
27102 1 0
41112 1 0
44114 1 0
20 98 1 0
43113 1 0
56119 1 0
49115 1 0
51116 1 0
53117 1 0
55118 1 0
17 97 1 1
72130 1 1
73131 1 0
74132 1 6
75133 1 0
16 96 1 1
59121 1 0
59122 1 0
58120 1 1
14 95 1 6
80138 1 1
81139 1 0
78136 1 6
79137 1 0
76134 1 1
77135 1 0
11 92 1 0
11 93 1 0
12 94 1 6
1 86 1 0
1 87 1 0
1 88 1 0
31103 1 0
31104 1 0
34105 1 0
M CHG 1 46 1
M END
3D SDF for NP0031449 (3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+)
Mrv1652306202100313D
142149 0 0 0 0 999 V2000
3.7883 2.5764 -6.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4235 1.3384 -6.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8708 1.1854 -4.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4488 1.9287 -3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9644 1.6577 -2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4646 2.3460 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 3.6440 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5264 4.2110 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2375 3.5614 1.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3172 5.5296 -0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4925 6.2123 0.8389 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0288 6.1084 0.3914 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6110 4.7366 0.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6721 4.5203 -0.0650 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0468 3.1384 0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0629 2.2072 -0.4846 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5520 0.7987 -0.0655 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4152 0.6662 1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5733 -0.6420 1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 -1.2520 1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 -2.6341 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1163 -3.3503 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1400 -2.6617 0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3908 -2.7610 1.4501 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2835 -3.6000 0.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5805 -3.7225 1.3198 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4155 -4.7086 0.4823 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7369 -5.9716 0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7175 -6.7760 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2854 -6.5538 2.4796 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8234 -7.9521 1.2148 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6330 -7.8569 2.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4780 -7.8049 1.7072 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9189 -7.7980 3.4315 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2656 -2.3482 1.4043 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5136 -2.4093 2.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3581 -1.3856 2.1759 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9092 -0.0606 2.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9601 -1.3351 1.5647 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1200 -0.4994 2.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1688 -4.7426 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0865 -5.4222 1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 -6.7746 2.1362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 -4.7378 2.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 -3.3573 2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2022 -2.6875 2.8561 O 0 3 0 0 0 3 0 0 0 0 0 0
0.4881 -1.3751 2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 -0.9617 2.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7695 -1.9588 3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0975 -1.6786 3.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9032 -2.6822 3.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 -0.4001 3.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8956 -0.1374 3.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7461 0.6056 2.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 1.8461 2.6435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4063 0.3408 2.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 -0.2455 -0.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1226 -0.2076 -2.1203 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7364 -1.5049 -2.6624 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1030 -1.6613 -2.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2981 -2.3499 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 -2.7681 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7525 -2.5006 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2289 -3.3111 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6642 -3.5001 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1866 -4.7978 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5473 -5.0030 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3824 -3.9133 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7019 -4.1631 0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8798 -2.6171 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5184 -2.4128 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 1.0597 -2.5852 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8671 1.1803 -4.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 2.2811 -2.0175 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8211 3.4558 -2.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7247 5.3206 0.7304 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0352 5.1858 0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3440 6.8011 0.7552 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2210 7.5264 1.6301 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 6.9924 1.2305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4571 8.3688 1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9060 0.6323 -2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3257 -0.1190 -3.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7992 0.1584 -4.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2160 -0.6041 -5.6199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 2.6288 -5.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4086 3.4290 -6.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6517 2.6231 -7.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 2.7023 -3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3601 1.7251 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 4.3094 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 7.2541 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6444 5.7937 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9853 6.4003 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7012 4.8227 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 2.4029 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6172 0.7054 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 -0.6646 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2383 -3.1782 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 -4.1397 2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5464 -4.3156 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4131 -4.8710 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3733 -8.8765 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4819 -7.9970 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8784 -7.7706 3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4528 -1.9359 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2094 -2.6710 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3003 -1.6726 3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8294 -0.1573 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9973 -0.8616 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6673 0.2927 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0367 -5.2862 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.1249 -5.2631 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 -2.9822 3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7895 -2.2791 3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9805 0.8328 3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 2.4688 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7871 1.1669 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9268 -0.1913 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 -2.3698 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 -1.5063 -3.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 -1.9576 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5685 -3.8899 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -5.6604 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9538 -6.0105 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1660 -3.3202 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5235 -1.7624 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1281 -1.3990 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 1.0826 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6112 0.6368 -4.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8958 2.3760 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 3.3891 -3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7949 4.9408 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2001 4.2255 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4791 7.2493 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1269 7.2791 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 6.7263 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2760 8.8663 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3237 0.4092 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0555 -0.9153 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7772 -0.2283 -6.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
70 71 2 0 0 0 0
84 83 2 0 0 0 0
71 65 1 0 0 0 0
83 82 1 0 0 0 0
45 46 2 0 0 0 0
21 20 2 0 0 0 0
20 19 1 0 0 0 0
19 47 2 0 0 0 0
47 46 1 0 0 0 0
82 5 2 0 0 0 0
42 43 1 0 0 0 0
22 23 1 0 0 0 0
61 62 2 0 0 0 0
47 48 1 0 0 0 0
84 85 1 0 0 0 0
48 56 2 0 0 0 0
68 69 1 0 0 0 0
56 54 1 0 0 0 0
60 61 1 0 0 0 0
54 52 2 0 0 0 0
65 66 2 0 0 0 0
52 50 1 0 0 0 0
10 8 1 0 0 0 0
50 49 2 0 0 0 0
49 48 1 0 0 0 0
63 64 2 0 0 0 0
50 51 1 0 0 0 0
8 7 1 0 0 0 0
52 53 1 0 0 0 0
66 67 1 0 0 0 0
54 55 1 0 0 0 0
7 6 2 0 0 0 0
6 5 1 0 0 0 0
24 39 1 0 0 0 0
39 37 1 0 0 0 0
37 35 1 0 0 0 0
35 26 1 0 0 0 0
26 25 1 0 0 0 0
25 24 1 0 0 0 0
35 36 1 0 0 0 0
17 16 1 0 0 0 0
16 74 1 0 0 0 0
74 72 1 0 0 0 0
72 58 1 0 0 0 0
58 57 1 0 0 0 0
57 17 1 0 0 0 0
72 73 1 0 0 0 0
74 75 1 0 0 0 0
16 15 1 0 0 0 0
59 60 1 0 0 0 0
19 18 1 0 0 0 0
37 38 1 0 0 0 0
39 40 1 0 0 0 0
67 68 2 0 0 0 0
26 27 1 0 0 0 0
8 9 2 0 0 0 0
27 28 1 0 0 0 0
64 65 1 0 0 0 0
21 22 1 0 0 0 0
5 4 1 0 0 0 0
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14 76 1 0 0 0 0
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78 80 1 0 0 0 0
80 12 1 0 0 0 0
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13 14 1 0 0 0 0
80 81 1 0 0 0 0
78 79 1 0 0 0 0
76 77 1 0 0 0 0
11 10 1 0 0 0 0
68 70 1 0 0 0 0
3 2 1 0 0 0 0
41 42 1 0 0 0 0
2 1 1 0 0 0 0
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28 29 1 0 0 0 0
42 44 2 0 0 0 0
29 31 1 0 0 0 0
44 45 1 0 0 0 0
31 32 1 0 0 0 0
45 21 1 0 0 0 0
32 34 1 0 0 0 0
61 63 1 0 0 0 0
29 30 2 0 0 0 0
3 84 1 0 0 0 0
32 33 2 0 0 0 0
24 23 1 0 0 0 0
58 59 1 0 0 0 0
17 18 1 0 0 0 0
12 11 1 0 0 0 0
14 15 1 0 0 0 0
63123 1 0 0 0 0
64124 1 0 0 0 0
66125 1 0 0 0 0
67126 1 0 0 0 0
70128 1 0 0 0 0
71129 1 0 0 0 0
69127 1 0 0 0 0
7 91 1 0 0 0 0
6 90 1 0 0 0 0
4 89 1 0 0 0 0
83141 1 0 0 0 0
82140 1 0 0 0 0
85142 1 0 0 0 0
24 99 1 1 0 0 0
35106 1 6 0 0 0
36107 1 0 0 0 0
37108 1 1 0 0 0
38109 1 0 0 0 0
39110 1 6 0 0 0
40111 1 0 0 0 0
26100 1 1 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
41112 1 0 0 0 0
44114 1 0 0 0 0
20 98 1 0 0 0 0
43113 1 0 0 0 0
56119 1 0 0 0 0
49115 1 0 0 0 0
51116 1 0 0 0 0
53117 1 0 0 0 0
55118 1 0 0 0 0
17 97 1 1 0 0 0
72130 1 1 0 0 0
73131 1 0 0 0 0
74132 1 6 0 0 0
75133 1 0 0 0 0
16 96 1 1 0 0 0
59121 1 0 0 0 0
59122 1 0 0 0 0
58120 1 1 0 0 0
14 95 1 6 0 0 0
80138 1 1 0 0 0
81139 1 0 0 0 0
78136 1 6 0 0 0
79137 1 0 0 0 0
76134 1 1 0 0 0
77135 1 0 0 0 0
11 92 1 0 0 0 0
11 93 1 0 0 0 0
12 94 1 6 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
31103 1 0 0 0 0
31104 1 0 0 0 0
34105 1 0 0 0 0
M CHG 1 46 1
M END
> <DATABASE_ID>
NP0031449
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C(O[H])=C([H])C3=[O+]C(=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C23)C2=C([H])C(O[H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C55H56O30/c1-75-33-12-23(4-9-28(33)58)6-11-40(64)76-19-35-43(67)47(71)50(74)54(83-35)85-52-48(72)45(69)37(20-77-39(63)10-5-22-2-7-25(56)8-3-22)84-55(52)81-34-17-27-31(79-51(34)24-13-29(59)42(66)30(60)14-24)15-26(57)16-32(27)80-53-49(73)46(70)44(68)36(82-53)21-78-41(65)18-38(61)62/h2-17,35-37,43-50,52-55,67-74H,18-21H2,1H3,(H6-,56,57,58,59,60,61,62,63,64,66)/p+1/t35-,36-,37-,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,55-/m1/s1
> <INCHI_KEY>
GTFFIZJORYFPKL-UHZDDBHLSA-O
> <FORMULA>
C55H57O30
> <MOLECULAR_WEIGHT>
1198.03
> <EXACT_MASS>
1197.292916856
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
142
> <JCHEM_AVERAGE_POLARIZABILITY>
115.29936310991164
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.30
> <JCHEM_LOGP>
2.185799999999998
> <ALOGPS_LOGS>
-3.98
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.611889270811265
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3240470261369026
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9540790085725854
> <JCHEM_POLAR_SURFACE_AREA>
477.1700000000002
> <JCHEM_REFRACTIVITY>
287.8521
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.29e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0031449 (3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+)
RDKit 3D
142149 0 0 0 0 0 0 0 0999 V2000
3.7883 2.5764 -6.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4235 1.3384 -6.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4488 1.9287 -3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9644 1.6577 -2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4646 2.3460 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1290 3.6440 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5264 4.2110 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2375 3.5614 1.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3172 5.5296 -0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4925 6.2123 0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0288 6.1084 0.3914 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.4881 -1.3751 2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 -0.9617 2.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7695 -1.9588 3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9032 -2.6822 3.8373 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5856 -0.4001 3.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8956 -0.1374 3.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7461 0.6056 2.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3031 1.8461 2.6435 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4063 0.3408 2.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 -0.2455 -0.6944 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.1030 -1.6613 -2.2450 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2981 -2.3499 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 -2.7681 -0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7525 -2.5006 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2289 -3.3111 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6642 -3.5001 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1866 -4.7978 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5473 -5.0030 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3824 -3.9133 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7019 -4.1631 0.9979 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8798 -2.6171 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5184 -2.4128 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8389 1.0597 -2.5852 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8671 1.1803 -4.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 2.2811 -2.0175 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8211 3.4558 -2.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1010 6.9924 1.2305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4571 8.3688 1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9060 0.6323 -2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3257 -0.1190 -3.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7992 0.1584 -4.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2160 -0.6041 -5.6199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 2.6288 -5.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4086 3.4290 -6.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6517 2.6231 -7.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 2.7023 -3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3601 1.7251 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 4.3094 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 7.2541 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6444 5.7937 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9853 6.4003 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7012 4.8227 -1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8992 2.4029 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6172 0.7054 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 -0.6646 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2383 -3.1782 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 -4.1397 2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5464 -4.3156 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4131 -4.8710 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3733 -8.8765 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4819 -7.9970 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8784 -7.7706 3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4528 -1.9359 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2094 -2.6710 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3003 -1.6726 3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8294 -0.1573 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9973 -0.8616 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6673 0.2927 2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0367 -5.2862 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9586 -7.1648 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1249 -5.2631 2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4253 -2.9822 3.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7895 -2.2791 3.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9805 0.8328 3.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 2.4688 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7871 1.1669 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9268 -0.1913 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1429 -2.3698 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 -1.5063 -3.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4029 -1.9576 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5685 -3.8899 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5446 -5.6604 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9538 -6.0105 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1660 -3.3202 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5235 -1.7624 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1281 -1.3990 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8730 1.0826 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6112 0.6368 -4.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8958 2.3760 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9075 3.3891 -3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7949 4.9408 1.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2001 4.2255 0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4791 7.2493 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1269 7.2791 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1744 6.7263 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2760 8.8663 1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3237 0.4092 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0555 -0.9153 -3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7772 -0.2283 -6.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
70 71 2 0
84 83 2 0
71 65 1 0
83 82 1 0
45 46 2 0
21 20 2 0
20 19 1 0
19 47 2 0
47 46 1 0
82 5 2 0
42 43 1 0
22 23 1 0
61 62 2 0
47 48 1 0
84 85 1 0
48 56 2 0
68 69 1 0
56 54 1 0
60 61 1 0
54 52 2 0
65 66 2 0
52 50 1 0
10 8 1 0
50 49 2 0
49 48 1 0
63 64 2 0
50 51 1 0
8 7 1 0
52 53 1 0
66 67 1 0
54 55 1 0
7 6 2 0
6 5 1 0
24 39 1 0
39 37 1 0
37 35 1 0
35 26 1 0
26 25 1 0
25 24 1 0
35 36 1 0
17 16 1 0
16 74 1 0
74 72 1 0
72 58 1 0
58 57 1 0
57 17 1 0
72 73 1 0
74 75 1 0
16 15 1 0
59 60 1 0
19 18 1 0
37 38 1 0
39 40 1 0
67 68 2 0
26 27 1 0
8 9 2 0
27 28 1 0
64 65 1 0
21 22 1 0
5 4 1 0
22 41 2 0
14 76 1 0
76 78 1 0
78 80 1 0
80 12 1 0
12 13 1 0
13 14 1 0
80 81 1 0
78 79 1 0
76 77 1 0
11 10 1 0
68 70 1 0
3 2 1 0
41 42 1 0
2 1 1 0
4 3 2 0
28 29 1 0
42 44 2 0
29 31 1 0
44 45 1 0
31 32 1 0
45 21 1 0
32 34 1 0
61 63 1 0
29 30 2 0
3 84 1 0
32 33 2 0
24 23 1 0
58 59 1 0
17 18 1 0
12 11 1 0
14 15 1 0
63123 1 0
64124 1 0
66125 1 0
67126 1 0
70128 1 0
71129 1 0
69127 1 0
7 91 1 0
6 90 1 0
4 89 1 0
83141 1 0
82140 1 0
85142 1 0
24 99 1 1
35106 1 6
36107 1 0
37108 1 1
38109 1 0
39110 1 6
40111 1 0
26100 1 1
27101 1 0
27102 1 0
41112 1 0
44114 1 0
20 98 1 0
43113 1 0
56119 1 0
49115 1 0
51116 1 0
53117 1 0
55118 1 0
17 97 1 1
72130 1 1
73131 1 0
74132 1 6
75133 1 0
16 96 1 1
59121 1 0
59122 1 0
58120 1 1
14 95 1 6
80138 1 1
81139 1 0
78136 1 6
79137 1 0
76134 1 1
77135 1 0
11 92 1 0
11 93 1 0
12 94 1 6
1 86 1 0
1 87 1 0
1 88 1 0
31103 1 0
31104 1 0
34105 1 0
M CHG 1 46 1
M END
PDB for NP0031449 (3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 3.788 2.576 -6.348 0.00 0.00 C+0 HETATM 2 O UNK 0 4.423 1.338 -6.043 0.00 0.00 O+0 HETATM 3 C UNK 0 4.871 1.185 -4.757 0.00 0.00 C+0 HETATM 4 C UNK 0 4.449 1.929 -3.653 0.00 0.00 C+0 HETATM 5 C UNK 0 4.964 1.658 -2.373 0.00 0.00 C+0 HETATM 6 C UNK 0 4.465 2.346 -1.176 0.00 0.00 C+0 HETATM 7 C UNK 0 4.129 3.644 -1.140 0.00 0.00 C+0 HETATM 8 C UNK 0 3.526 4.211 0.083 0.00 0.00 C+0 HETATM 9 O UNK 0 3.237 3.561 1.078 0.00 0.00 O+0 HETATM 10 O UNK 0 3.317 5.530 -0.131 0.00 0.00 O+0 HETATM 11 C UNK 0 2.493 6.212 0.839 0.00 0.00 C+0 HETATM 12 C UNK 0 1.029 6.108 0.391 0.00 0.00 C+0 HETATM 13 O UNK 0 0.611 4.737 0.504 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.672 4.520 -0.065 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.047 3.138 0.021 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.063 2.207 -0.485 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.552 0.799 -0.066 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.415 0.666 1.376 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.573 -0.642 1.782 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.812 -1.252 1.567 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.967 -2.634 1.729 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.116 -3.350 1.336 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.140 -2.662 0.738 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.391 -2.761 1.450 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.284 -3.600 0.709 0.00 0.00 O+0 HETATM 26 C UNK 0 -7.580 -3.723 1.320 0.00 0.00 C+0 HETATM 27 C UNK 0 -8.415 -4.709 0.482 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.737 -5.972 0.328 0.00 0.00 O+0 HETATM 29 C UNK 0 -7.718 -6.776 1.417 0.00 0.00 C+0 HETATM 30 O UNK 0 -8.285 -6.554 2.480 0.00 0.00 O+0 HETATM 31 C UNK 0 -6.823 -7.952 1.215 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.633 -7.857 2.114 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.478 -7.805 1.707 0.00 0.00 O+0 HETATM 34 O UNK 0 -5.919 -7.798 3.432 0.00 0.00 O+0 HETATM 35 C UNK 0 -8.266 -2.348 1.404 0.00 0.00 C+0 HETATM 36 O UNK 0 -9.514 -2.409 2.095 0.00 0.00 O+0 HETATM 37 C UNK 0 -7.358 -1.386 2.176 0.00 0.00 C+0 HETATM 38 O UNK 0 -7.909 -0.061 2.164 0.00 0.00 O+0 HETATM 39 C UNK 0 -5.960 -1.335 1.565 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.120 -0.499 2.381 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.169 -4.743 1.446 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.087 -5.422 1.992 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.081 -6.775 2.136 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.958 -4.738 2.418 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.902 -3.357 2.282 0.00 0.00 C+0 HETATM 46 O UNK 0 0.202 -2.688 2.856 0.00 0.00 O+1 HETATM 47 C UNK 0 0.488 -1.375 2.351 0.00 0.00 C+0 HETATM 48 C UNK 0 1.883 -0.962 2.623 0.00 0.00 C+0 HETATM 49 C UNK 0 2.769 -1.959 3.103 0.00 0.00 C+0 HETATM 50 C UNK 0 4.098 -1.679 3.393 0.00 0.00 C+0 HETATM 51 O UNK 0 4.903 -2.682 3.837 0.00 0.00 O+0 HETATM 52 C UNK 0 4.586 -0.400 3.226 0.00 0.00 C+0 HETATM 53 O UNK 0 5.896 -0.137 3.513 0.00 0.00 O+0 HETATM 54 C UNK 0 3.746 0.606 2.768 0.00 0.00 C+0 HETATM 55 O UNK 0 4.303 1.846 2.644 0.00 0.00 O+0 HETATM 56 C UNK 0 2.406 0.341 2.464 0.00 0.00 C+0 HETATM 57 O UNK 0 0.183 -0.246 -0.694 0.00 0.00 O+0 HETATM 58 C UNK 0 0.123 -0.208 -2.120 0.00 0.00 C+0 HETATM 59 C UNK 0 0.736 -1.505 -2.662 0.00 0.00 C+0 HETATM 60 O UNK 0 2.103 -1.661 -2.245 0.00 0.00 O+0 HETATM 61 C UNK 0 2.298 -2.350 -1.089 0.00 0.00 C+0 HETATM 62 O UNK 0 1.438 -2.768 -0.327 0.00 0.00 O+0 HETATM 63 C UNK 0 3.753 -2.501 -0.899 0.00 0.00 C+0 HETATM 64 C UNK 0 4.229 -3.311 0.056 0.00 0.00 C+0 HETATM 65 C UNK 0 5.664 -3.500 0.282 0.00 0.00 C+0 HETATM 66 C UNK 0 6.187 -4.798 0.316 0.00 0.00 C+0 HETATM 67 C UNK 0 7.547 -5.003 0.553 0.00 0.00 C+0 HETATM 68 C UNK 0 8.382 -3.913 0.768 0.00 0.00 C+0 HETATM 69 O UNK 0 9.702 -4.163 0.998 0.00 0.00 O+0 HETATM 70 C UNK 0 7.880 -2.617 0.753 0.00 0.00 C+0 HETATM 71 C UNK 0 6.518 -2.413 0.513 0.00 0.00 C+0 HETATM 72 C UNK 0 0.839 1.060 -2.585 0.00 0.00 C+0 HETATM 73 O UNK 0 0.867 1.180 -4.008 0.00 0.00 O+0 HETATM 74 C UNK 0 0.093 2.281 -2.018 0.00 0.00 C+0 HETATM 75 O UNK 0 0.821 3.456 -2.410 0.00 0.00 O+0 HETATM 76 C UNK 0 -1.725 5.321 0.730 0.00 0.00 C+0 HETATM 77 O UNK 0 -3.035 5.186 0.159 0.00 0.00 O+0 HETATM 78 C UNK 0 -1.344 6.801 0.755 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.221 7.526 1.630 0.00 0.00 O+0 HETATM 80 C UNK 0 0.101 6.992 1.230 0.00 0.00 C+0 HETATM 81 O UNK 0 0.457 8.369 1.110 0.00 0.00 O+0 HETATM 82 C UNK 0 5.906 0.632 -2.214 0.00 0.00 C+0 HETATM 83 C UNK 0 6.326 -0.119 -3.311 0.00 0.00 C+0 HETATM 84 C UNK 0 5.799 0.158 -4.565 0.00 0.00 C+0 HETATM 85 O UNK 0 6.216 -0.604 -5.620 0.00 0.00 O+0 HETATM 86 H UNK 0 2.798 2.629 -5.885 0.00 0.00 H+0 HETATM 87 H UNK 0 4.409 3.429 -6.051 0.00 0.00 H+0 HETATM 88 H UNK 0 3.652 2.623 -7.433 0.00 0.00 H+0 HETATM 89 H UNK 0 3.697 2.702 -3.767 0.00 0.00 H+0 HETATM 90 H UNK 0 4.360 1.725 -0.289 0.00 0.00 H+0 HETATM 91 H UNK 0 4.238 4.309 -1.988 0.00 0.00 H+0 HETATM 92 H UNK 0 2.827 7.254 0.853 0.00 0.00 H+0 HETATM 93 H UNK 0 2.644 5.794 1.841 0.00 0.00 H+0 HETATM 94 H UNK 0 0.985 6.400 -0.667 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.701 4.823 -1.118 0.00 0.00 H+0 HETATM 96 H UNK 0 0.899 2.403 0.002 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.617 0.705 -0.317 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.642 -0.665 1.175 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.238 -3.178 2.456 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.445 -4.140 2.325 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.546 -4.316 -0.532 0.00 0.00 H+0 HETATM 102 H UNK 0 -9.413 -4.871 0.906 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.373 -8.877 1.414 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.482 -7.997 0.175 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.878 -7.771 3.650 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.453 -1.936 0.405 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.209 -2.671 1.465 0.00 0.00 H+0 HETATM 108 H UNK 0 -7.300 -1.673 3.234 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.829 -0.157 2.486 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.997 -0.862 0.576 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.667 0.293 2.570 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.037 -5.286 1.081 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.959 -7.165 1.913 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.125 -5.263 2.872 0.00 0.00 H+0 HETATM 115 H UNK 0 2.425 -2.982 3.255 0.00 0.00 H+0 HETATM 116 H UNK 0 5.790 -2.279 3.942 0.00 0.00 H+0 HETATM 117 H UNK 0 5.981 0.833 3.400 0.00 0.00 H+0 HETATM 118 H UNK 0 3.677 2.469 2.207 0.00 0.00 H+0 HETATM 119 H UNK 0 1.787 1.167 2.129 0.00 0.00 H+0 HETATM 120 H UNK 0 -0.927 -0.191 -2.444 0.00 0.00 H+0 HETATM 121 H UNK 0 0.143 -2.370 -2.341 0.00 0.00 H+0 HETATM 122 H UNK 0 0.729 -1.506 -3.757 0.00 0.00 H+0 HETATM 123 H UNK 0 4.403 -1.958 -1.574 0.00 0.00 H+0 HETATM 124 H UNK 0 3.568 -3.890 0.697 0.00 0.00 H+0 HETATM 125 H UNK 0 5.545 -5.660 0.155 0.00 0.00 H+0 HETATM 126 H UNK 0 7.954 -6.011 0.574 0.00 0.00 H+0 HETATM 127 H UNK 0 10.166 -3.320 1.130 0.00 0.00 H+0 HETATM 128 H UNK 0 8.524 -1.762 0.935 0.00 0.00 H+0 HETATM 129 H UNK 0 6.128 -1.399 0.532 0.00 0.00 H+0 HETATM 130 H UNK 0 1.873 1.083 -2.225 0.00 0.00 H+0 HETATM 131 H UNK 0 1.611 0.637 -4.336 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.896 2.376 -2.484 0.00 0.00 H+0 HETATM 133 H UNK 0 0.908 3.389 -3.383 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.795 4.941 1.758 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.200 4.226 0.103 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.479 7.249 -0.237 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.127 7.279 1.355 0.00 0.00 H+0 HETATM 138 H UNK 0 0.174 6.726 2.293 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.276 8.866 1.528 0.00 0.00 H+0 HETATM 140 H UNK 0 6.324 0.409 -1.235 0.00 0.00 H+0 HETATM 141 H UNK 0 7.056 -0.915 -3.191 0.00 0.00 H+0 HETATM 142 H UNK 0 5.777 -0.228 -6.407 0.00 0.00 H+0 CONECT 1 2 86 87 88 CONECT 2 3 1 CONECT 3 2 4 84 CONECT 4 5 3 89 CONECT 5 82 6 4 CONECT 6 7 5 90 CONECT 7 8 6 91 CONECT 8 10 7 9 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 92 93 CONECT 12 80 13 11 94 CONECT 13 12 14 CONECT 14 76 13 15 95 CONECT 15 16 14 CONECT 16 17 74 15 96 CONECT 17 16 57 18 97 CONECT 18 19 17 CONECT 19 20 47 18 CONECT 20 21 19 98 CONECT 21 20 22 45 CONECT 22 23 21 41 CONECT 23 22 24 CONECT 24 39 25 23 99 CONECT 25 26 24 CONECT 26 35 25 27 100 CONECT 27 26 28 101 102 CONECT 28 27 29 CONECT 29 28 31 30 CONECT 30 29 CONECT 31 29 32 103 104 CONECT 32 31 34 33 CONECT 33 32 CONECT 34 32 105 CONECT 35 37 26 36 106 CONECT 36 35 107 CONECT 37 39 35 38 108 CONECT 38 37 109 CONECT 39 24 37 40 110 CONECT 40 39 111 CONECT 41 22 42 112 CONECT 42 43 41 44 CONECT 43 42 113 CONECT 44 42 45 114 CONECT 45 46 44 21 CONECT 46 45 47 CONECT 47 19 46 48 CONECT 48 47 56 49 CONECT 49 50 48 115 CONECT 50 52 49 51 CONECT 51 50 116 CONECT 52 54 50 53 CONECT 53 52 117 CONECT 54 56 52 55 CONECT 55 54 118 CONECT 56 48 54 119 CONECT 57 58 17 CONECT 58 72 57 59 120 CONECT 59 60 58 121 122 CONECT 60 61 59 CONECT 61 62 60 63 CONECT 62 61 CONECT 63 64 61 123 CONECT 64 63 65 124 CONECT 65 71 66 64 CONECT 66 65 67 125 CONECT 67 66 68 126 CONECT 68 69 67 70 CONECT 69 68 127 CONECT 70 71 68 128 CONECT 71 70 65 129 CONECT 72 74 58 73 130 CONECT 73 72 131 CONECT 74 16 72 75 132 CONECT 75 74 133 CONECT 76 14 78 77 134 CONECT 77 76 135 CONECT 78 76 80 79 136 CONECT 79 78 137 CONECT 80 78 12 81 138 CONECT 81 80 139 CONECT 82 83 5 140 CONECT 83 84 82 141 CONECT 84 83 85 3 CONECT 85 84 142 CONECT 86 1 CONECT 87 1 CONECT 88 1 CONECT 89 4 CONECT 90 6 CONECT 91 7 CONECT 92 11 CONECT 93 11 CONECT 94 12 CONECT 95 14 CONECT 96 16 CONECT 97 17 CONECT 98 20 CONECT 99 24 CONECT 100 26 CONECT 101 27 CONECT 102 27 CONECT 103 31 CONECT 104 31 CONECT 105 34 CONECT 106 35 CONECT 107 36 CONECT 108 37 CONECT 109 38 CONECT 110 39 CONECT 111 40 CONECT 112 41 CONECT 113 43 CONECT 114 44 CONECT 115 49 CONECT 116 51 CONECT 117 53 CONECT 118 55 CONECT 119 56 CONECT 120 58 CONECT 121 59 CONECT 122 59 CONECT 123 63 CONECT 124 64 CONECT 125 66 CONECT 126 67 CONECT 127 69 CONECT 128 70 CONECT 129 71 CONECT 130 72 CONECT 131 73 CONECT 132 74 CONECT 133 75 CONECT 134 76 CONECT 135 77 CONECT 136 78 CONECT 137 79 CONECT 138 80 CONECT 139 81 CONECT 140 82 CONECT 141 83 CONECT 142 85 MASTER 0 0 0 0 0 0 0 0 142 0 298 0 END 3D PDB for NP0031449 (3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+)SMILES for NP0031449 (3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+)[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C(O[H])=C([H])C3=[O+]C(=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C23)C2=C([H])C(O[H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0031449 (3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+)InChI=1S/C55H56O30/c1-75-33-12-23(4-9-28(33)58)6-11-40(64)76-19-35-43(67)47(71)50(74)54(83-35)85-52-48(72)45(69)37(20-77-39(63)10-5-22-2-7-25(56)8-3-22)84-55(52)81-34-17-27-31(79-51(34)24-13-29(59)42(66)30(60)14-24)15-26(57)16-32(27)80-53-49(73)46(70)44(68)36(82-53)21-78-41(65)18-38(61)62/h2-17,35-37,43-50,52-55,67-74H,18-21H2,1H3,(H6-,56,57,58,59,60,61,62,63,64,66)/p+1/t35-,36-,37-,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,55-/m1/s1 Structure for NP0031449 (3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+)
3D Structure for NP0031449 (3-O-{2-O-(6-O-E-feruloyl-beta-D-glucopyranosyl)-(6-O-E-p-coumaroyl-beta-D+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C55H57O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1198.0300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1197.29292 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C(O[H])=C([H])C3=[O+]C(=C(O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]4([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C5[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])=C23)C2=C([H])C(O[H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H56O30/c1-75-33-12-23(4-9-28(33)58)6-11-40(64)76-19-35-43(67)47(71)50(74)54(83-35)85-52-48(72)45(69)37(20-77-39(63)10-5-22-2-7-25(56)8-3-22)84-55(52)81-34-17-27-31(79-51(34)24-13-29(59)42(66)30(60)14-24)15-26(57)16-32(27)80-53-49(73)46(70)44(68)36(82-53)21-78-41(65)18-38(61)62/h2-17,35-37,43-50,52-55,67-74H,18-21H2,1H3,(H6-,56,57,58,59,60,61,62,63,64,66)/p+1/t35-,36-,37-,43-,44-,45-,46+,47+,48+,49-,50-,52-,53-,54+,55-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GTFFIZJORYFPKL-UHZDDBHLSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Flavonoid glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Flavonoid 3-O-p-coumaroyl glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 101158320 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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