Showing NP-Card for malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coum+ (NP0031732)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:43:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:00:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031732 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coum+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Malvisin 3-O-[6-O-[4-O-[4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coumaroyl]-alpha-rhamnosyl]-beta-D-glucopyranoside]-5-beta-D-glucopyranoside belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coum+ is found in Petunia hybrida. It was first documented in 2001 (PMID: 11738418). Based on a literature review very few articles have been published on Malvisin 3-O-[6-O-[4-O-[4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coumaroyl]-alpha-rhamnosyl]-beta-D-glucopyranoside]-5-beta-D-glucopyranoside. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031732 (malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coum+)
Mrv1652306202100443D
160168 0 0 0 0 999 V2000
1.5974 4.6441 2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 5.1369 1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 4.5807 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 3.6378 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0070 3.1542 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 2.1462 -1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 1.9607 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 0.9998 -2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 0.1253 -3.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2208 1.3080 -2.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 0.9271 -3.4931 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4041 1.5344 -3.3300 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2583 2.9001 -2.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5106 3.4918 -2.5476 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.6865 -1.2044 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 -0.2456 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7876 0.1171 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.8622 1.4316 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0260 0.9663 -2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 1.5760 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5708 2.4357 0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 1.2606 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 1.7165 2.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0322 2.6767 3.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.7634 5.0297 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0933 3.5926 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0196 2.2512 3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 0.1643 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2643 -2.6405 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9330 -4.1017 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 -5.6473 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7529 -5.5805 2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0808 -5.0613 4.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 -5.8358 4.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 1.1070 6.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 1.9561 7.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 1.4556 4.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5631 3.1279 5.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 5.0351 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2897 3.2618 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 1 57 1
M END
3D MOL for NP0031732 (malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coum+)
RDKit 3D
160168 0 0 0 0 0 0 0 0999 V2000
1.5974 4.6441 2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 5.1369 1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 4.5807 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 3.6378 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0070 3.1542 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 2.1462 -1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 1.9607 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 0.9998 -2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 0.1253 -3.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2208 1.3080 -2.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 0.9271 -3.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4041 1.5344 -3.3300 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2583 2.9001 -2.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5106 3.4918 -2.5476 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.1760 -3.7333 -3.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3704 -4.2094 -3.8093 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.1954 -5.0335 -2.8099 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3518 -5.6187 -3.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3289 -6.1755 -2.2652 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.1836 -6.7872 -1.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 -3.3776 -4.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 -2.6106 -5.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 -2.4884 -6.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5769 -1.9441 -4.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 -2.0128 -3.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 -1.3225 -2.3896 O 0 0 0 0 0 3 0 0 0 0 0 0
2.6865 -1.2044 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 -0.2456 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7876 0.1171 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7429 1.0187 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8622 1.4316 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0260 0.9663 -2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 1.5760 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5708 2.4357 0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 1.2606 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 1.7165 2.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0322 2.6767 3.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5451 0.3611 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 -3.5166 1.6235 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0142 -3.7584 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 -4.7368 2.4652 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4875 -4.7198 2.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 -4.7752 3.8423 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3845 -5.8169 3.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4298 0.7124 6.2072 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9844 0.9804 7.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 1.4612 5.2284 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4955 2.8393 5.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1070 3.6174 -1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 4.5579 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7634 5.0297 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6386 5.9515 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 4.9030 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6940 3.5644 2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7210 5.1286 3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 3.2680 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6153 1.5703 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 2.5461 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.9132 0.9740 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0339 2.8655 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.4425 4.8797 3.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 2.0999 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 1.0138 6.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 -0.8727 3.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5533 -1.2677 5.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 -1.0104 4.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9793 -2.4714 4.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9482 -1.2967 6.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1883 -2.6196 5.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4869 -2.2564 3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 -3.6235 5.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 -4.0277 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1340 -3.3611 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0928 -3.2549 -4.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3126 -2.2804 -3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7251 -1.3959 -5.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5323 -4.4133 -1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0550 -4.9457 -3.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1483 -6.9256 -3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8891 -7.1245 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1651 -5.0863 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7656 -7.3603 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 -3.8809 -4.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 -2.8717 -6.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 -1.3515 -4.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 -0.3271 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1895 1.2809 -3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9376 1.4185 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1539 -0.1208 -2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1828 2.5534 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 2.9473 4.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0933 3.5926 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0196 2.2512 3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 0.1643 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2643 -2.6405 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9330 -4.1017 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 -5.6473 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7529 -5.5805 2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0808 -5.0613 4.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 -5.8358 4.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 1.1070 6.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 1.9561 7.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 1.4556 4.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5631 3.1279 5.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 5.0351 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2897 3.2618 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8296 4.9218 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 6.1425 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
32 31 1 0
86 87 1 0
84 85 1 0
82 83 1 0
3 2 1 0
8 7 1 0
2 1 1 0
4 3 2 0
8 10 1 0
6 5 1 0
3 90 1 0
41 50 1 0
50 48 1 0
48 46 1 0
46 43 1 0
43 42 1 0
42 41 1 0
46 47 1 0
48 49 1 0
50 51 1 0
90 89 2 0
8 9 2 0
53 52 1 0
89 88 1 0
52 39 2 0
39 38 1 0
25 78 1 0
56 55 1 0
55 53 2 0
56 38 1 0
78 76 1 0
76 29 1 0
29 28 1 0
28 26 1 0
26 25 1 0
29 30 1 0
56 57 2 0
38 37 2 0
37 36 1 0
36 58 2 0
58 57 1 0
53 54 1 0
39 40 1 0
58 59 1 0
36 35 1 0
59 69 2 0
78 79 1 0
69 66 1 0
88 5 2 0
66 64 2 0
7 6 2 0
64 61 1 0
90 91 1 0
61 60 2 0
60 59 1 0
5 4 1 0
61 62 1 0
14 82 1 0
62 63 1 0
82 84 1 0
64 65 1 0
84 86 1 0
66 67 1 0
31 30 1 0
86 12 1 0
12 13 1 0
22 21 1 0
13 14 1 0
21 20 2 0
20 19 1 0
22 23 2 0
34 33 1 0
33 32 1 0
18 19 2 0
32 74 1 0
19 80 1 0
74 72 1 0
80 81 2 0
72 70 1 0
81 16 1 0
70 34 1 0
16 17 2 0
17 18 1 0
24 22 1 0
16 15 1 0
44 45 1 0
74 75 1 0
67 68 1 0
12 11 1 0
11 10 1 0
14 15 1 0
26 27 1 0
25 24 1 0
76 77 1 0
72 73 1 0
70 71 1 0
34 35 1 0
43 44 1 0
41 40 1 0
7 97 1 0
6 96 1 0
4 95 1 0
89159 1 0
88158 1 0
91160 1 0
1 92 1 0
1 93 1 0
1 94 1 0
14101 1 1
86156 1 6
87157 1 0
84154 1 1
85155 1 0
82152 1 6
83153 1 0
12100 1 1
77147 1 0
25106 1 1
29111 1 1
27108 1 0
27109 1 0
27110 1 0
26107 1 6
76146 1 1
78148 1 6
79149 1 0
34115 1 6
74144 1 1
75145 1 0
71141 1 0
70140 1 1
32114 1 1
31112 1 0
31113 1 0
73143 1 0
72142 1 6
41117 1 6
46122 1 1
47123 1 0
48124 1 6
49125 1 0
50126 1 1
51127 1 0
44119 1 0
44120 1 0
43118 1 6
52128 1 0
55130 1 0
37116 1 0
54129 1 0
69139 1 0
60131 1 0
63132 1 0
63133 1 0
63134 1 0
65135 1 0
21105 1 0
20104 1 0
18103 1 0
80150 1 0
81151 1 0
17102 1 0
45121 1 0
68136 1 0
68137 1 0
68138 1 0
11 98 1 0
11 99 1 0
M CHG 1 57 1
M END
3D SDF for NP0031732 (malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coum+)
Mrv1652306202100443D
160168 0 0 0 0 999 V2000
1.5974 4.6441 2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 5.1369 1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 4.5807 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 3.6378 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0070 3.1542 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 2.1462 -1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 1.9607 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 0.9998 -2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 0.1253 -3.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2208 1.3080 -2.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 0.9271 -3.4931 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4041 1.5344 -3.3300 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2583 2.9001 -2.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5106 3.4918 -2.5476 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3254 4.8103 -1.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6673 4.7151 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3503 4.3359 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6432 4.1592 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2617 4.3838 1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5115 4.0905 2.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9566 2.8817 2.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 2.5644 4.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0864 3.2867 5.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6305 1.3508 4.0387 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1217 0.8210 5.1632 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2580 -0.6960 4.9354 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0986 -1.3935 5.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1006 -1.3268 5.9006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -0.8005 5.9261 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1096 -1.0480 4.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 -2.3500 4.6024 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6788 -3.4489 4.1968 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7759 -3.0356 3.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 -3.2072 1.8027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8134 -1.9720 1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 -2.0134 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8458 -2.7876 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7351 -2.7791 -2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -3.4778 -2.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1199 -4.2278 -2.1782 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3015 -4.7882 -2.7707 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1760 -3.7333 -3.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3704 -4.2094 -3.8093 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1367 -2.9807 -4.3082 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3573 -2.3048 -5.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1954 -5.0335 -2.8099 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3518 -5.6187 -3.4121 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3289 -6.1755 -2.2652 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0278 -6.8679 -1.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9978 -5.6634 -1.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1836 -6.7872 -1.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 -3.3776 -4.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 -2.6106 -5.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 -2.4884 -6.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5769 -1.9441 -4.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 -2.0128 -3.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 -1.3225 -2.3896 O 0 3 0 0 0 3 0 0 0 0 0 0
2.6865 -1.2044 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 -0.2456 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7876 0.1171 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7429 1.0187 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8622 1.4316 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0260 0.9663 -2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 1.5760 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5708 2.4357 0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 1.2606 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 1.7165 2.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0322 2.6767 3.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5451 0.3611 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 -3.5166 1.6235 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0142 -3.7584 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 -4.7368 2.4652 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4875 -4.7198 2.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 -4.7752 3.8423 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3845 -5.8169 3.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4298 0.7124 6.2072 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9844 0.9804 7.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 1.4612 5.2284 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4955 2.8393 5.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 4.8304 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 5.0030 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3801 3.6116 -3.8112 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6787 4.1480 -3.5227 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5614 2.2149 -4.4147 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2451 2.2859 -5.6742 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2162 1.5061 -4.6315 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4642 0.1732 -5.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1070 3.6174 -1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 4.5579 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7634 5.0297 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6386 5.9515 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 4.9030 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6940 3.5644 2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7210 5.1286 3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 3.2680 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6153 1.5703 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 2.5461 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0566 -0.1645 -3.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 1.3352 -4.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 0.9740 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0339 2.8655 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4215 4.1582 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 3.8335 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4425 4.8797 3.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 2.0999 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 1.0138 6.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 -0.8727 3.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5533 -1.2677 5.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 -1.0104 4.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9793 -2.4714 4.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9482 -1.2967 6.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1883 -2.6196 5.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4869 -2.2564 3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 -3.6235 5.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 -4.0277 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1340 -3.3611 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1483 -6.9256 -3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8891 -7.1245 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1651 -5.0863 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7656 -7.3603 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1530 -3.8809 -4.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 -2.8717 -6.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 -1.3515 -4.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 -0.3271 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1895 1.2809 -3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9376 1.4185 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1539 -0.1208 -2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1828 2.5534 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 2.9473 4.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0933 3.5926 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0196 2.2512 3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 0.1643 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2643 -2.6405 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9330 -4.1017 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 -5.6473 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7529 -5.5805 2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0808 -5.0613 4.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 -5.8358 4.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 1.1070 6.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 1.9561 7.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 1.4556 4.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5631 3.1279 5.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 5.0351 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 5.3269 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.2051 1.6038 -3.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0041 2.8879 -5.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6676 2.0233 -5.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1390 0.2976 -5.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2897 3.2618 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8296 4.9218 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 6.1425 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
32 31 1 0 0 0 0
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69 66 1 0 0 0 0
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90 91 1 0 0 0 0
61 60 2 0 0 0 0
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5 4 1 0 0 0 0
61 62 1 0 0 0 0
14 82 1 0 0 0 0
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82 84 1 0 0 0 0
64 65 1 0 0 0 0
84 86 1 0 0 0 0
66 67 1 0 0 0 0
31 30 1 0 0 0 0
86 12 1 0 0 0 0
12 13 1 0 0 0 0
22 21 1 0 0 0 0
13 14 1 0 0 0 0
21 20 2 0 0 0 0
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34 33 1 0 0 0 0
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80 81 2 0 0 0 0
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70 34 1 0 0 0 0
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74 75 1 0 0 0 0
67 68 1 0 0 0 0
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34 35 1 0 0 0 0
43 44 1 0 0 0 0
41 40 1 0 0 0 0
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89159 1 0 0 0 0
88158 1 0 0 0 0
91160 1 0 0 0 0
1 92 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
14101 1 1 0 0 0
86156 1 6 0 0 0
87157 1 0 0 0 0
84154 1 1 0 0 0
85155 1 0 0 0 0
82152 1 6 0 0 0
83153 1 0 0 0 0
12100 1 1 0 0 0
77147 1 0 0 0 0
25106 1 1 0 0 0
29111 1 1 0 0 0
27108 1 0 0 0 0
27109 1 0 0 0 0
27110 1 0 0 0 0
26107 1 6 0 0 0
76146 1 1 0 0 0
78148 1 6 0 0 0
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31113 1 0 0 0 0
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44119 1 0 0 0 0
44120 1 0 0 0 0
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55130 1 0 0 0 0
37116 1 0 0 0 0
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60131 1 0 0 0 0
63132 1 0 0 0 0
63133 1 0 0 0 0
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68136 1 0 0 0 0
68137 1 0 0 0 0
68138 1 0 0 0 0
11 98 1 0 0 0 0
11 99 1 0 0 0 0
M CHG 1 57 1
M END
> <DATABASE_ID>
NP0031732
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C2=[O+]C(=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[C@]6([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C7=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C7[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C1[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H68O31/c1-24-55(91-42(65)14-8-25-5-10-29(11-6-25)84-58-51(74)48(71)45(68)39(89-58)22-81-41(64)13-9-26-7-12-31(63)34(15-26)78-2)50(73)54(77)57(83-24)82-23-40-46(69)49(72)53(76)60(90-40)87-37-20-30-32(85-56(37)27-16-35(79-3)43(66)36(17-27)80-4)18-28(62)19-33(30)86-59-52(75)47(70)44(67)38(21-61)88-59/h5-20,24,38-40,44-55,57-61,67-77H,21-23H2,1-4H3,(H2-,62,63,64,66)/p+1/b14-8+/t24-,38+,39+,40+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53+,54+,55-,57+,58+,59+,60+/m0/s1
> <INCHI_KEY>
LSCQMHPBMUDNRC-GBFSMSGTSA-O
> <FORMULA>
C60H69O31
> <MOLECULAR_WEIGHT>
1286.18
> <EXACT_MASS>
1285.381731862
> <JCHEM_ACCEPTOR_COUNT>
29
> <JCHEM_ATOM_COUNT>
160
> <JCHEM_AVERAGE_POLARIZABILITY>
124.94934999305009
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2E)-3-(4-{[(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}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
2.07
> <JCHEM_LOGP>
0.38300000000000045
> <ALOGPS_LOGS>
-4.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.871337836199643
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.641840121330201
> <JCHEM_PKA_STRONGEST_BASIC>
-3.691545854852045
> <JCHEM_POLAR_SURFACE_AREA>
470.7200000000002
> <JCHEM_REFRACTIVITY>
311.92179999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.55e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2E)-3-(4-{[(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}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0031732 (malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coum+)
RDKit 3D
160168 0 0 0 0 0 0 0 0999 V2000
1.5974 4.6441 2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 5.1369 1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6860 4.5807 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8078 3.6378 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0070 3.1542 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 2.1462 -1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 1.9607 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9116 0.9998 -2.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 0.1253 -3.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2208 1.3080 -2.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 0.9271 -3.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4041 1.5344 -3.3300 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2583 2.9001 -2.9077 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5106 3.4918 -2.5476 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.1217 0.8210 5.1632 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2580 -0.6960 4.9354 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0986 -1.3935 5.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1006 -1.3268 5.9006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -0.8005 5.9261 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1096 -1.0480 4.6962 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6865 -2.3500 4.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6788 -3.4489 4.1968 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7759 -3.0356 3.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 -3.2072 1.8027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8134 -1.9720 1.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8028 -2.0134 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8458 -2.7876 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7351 -2.7791 -2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2792 -3.4778 -2.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0278 -6.8679 -1.2191 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9978 -5.6634 -1.7122 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1836 -6.7872 -1.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 -3.3776 -4.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5595 -2.6106 -5.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 -2.4884 -6.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5769 -1.9441 -4.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6501 -2.0128 -3.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 -1.3225 -2.3896 O 0 0 0 0 0 3 0 0 0 0 0 0
2.6865 -1.2044 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 -0.2456 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7876 0.1171 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7429 1.0187 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8622 1.4316 -1.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0260 0.9663 -2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5967 1.5760 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5708 2.4357 0.9952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4953 1.2606 1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 1.7165 2.6014 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0322 2.6767 3.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5451 0.3611 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6684 -3.5166 1.6235 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0142 -3.7584 0.2425 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0593 -4.7368 2.4652 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4875 -4.7198 2.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 -4.7752 3.8423 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3845 -5.8169 3.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4298 0.7124 6.2072 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9844 0.9804 7.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5226 1.4612 5.2284 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4955 2.8393 5.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 4.8304 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3046 5.0030 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3801 3.6116 -3.8112 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.2451 2.2859 -5.6742 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2162 1.5061 -4.6315 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4642 0.1732 -5.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1070 3.6174 -1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9836 4.5579 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7634 5.0297 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6386 5.9515 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 4.9030 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6940 3.5644 2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7210 5.1286 3.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9739 3.2680 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6153 1.5703 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 2.5461 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0566 -0.1645 -3.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 1.3352 -4.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 0.9740 -2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0339 2.8655 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4215 4.1582 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1744 3.8335 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4425 4.8797 3.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 2.0999 2.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4274 1.0138 6.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 -0.8727 3.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5533 -1.2677 5.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 -1.0104 4.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9482 -1.2967 6.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1883 -2.6196 5.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4869 -2.2564 3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0298 -3.6235 5.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 -4.0277 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1340 -3.3611 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3026 -1.3515 -4.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 -0.3271 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1895 1.2809 -3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9376 1.4185 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1539 -0.1208 -2.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1828 2.5534 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5907 2.9473 4.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0933 3.5926 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0196 2.2512 3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 0.1643 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2643 -2.6405 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9330 -4.1017 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 -5.6473 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7529 -5.5805 2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0808 -5.0613 4.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8971 -5.8358 4.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4501 1.1070 6.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9378 1.9561 7.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 1.4556 4.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5631 3.1279 5.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5309 5.0351 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 5.3269 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9149 4.2814 -4.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5282 5.0184 -3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2051 1.6038 -3.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0041 2.8879 -5.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6676 2.0233 -5.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1390 0.2976 -5.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2897 3.2618 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8296 4.9218 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3173 6.1425 1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
32 31 1 0
86 87 1 0
84 85 1 0
82 83 1 0
3 2 1 0
8 7 1 0
2 1 1 0
4 3 2 0
8 10 1 0
6 5 1 0
3 90 1 0
41 50 1 0
50 48 1 0
48 46 1 0
46 43 1 0
43 42 1 0
42 41 1 0
46 47 1 0
48 49 1 0
50 51 1 0
90 89 2 0
8 9 2 0
53 52 1 0
89 88 1 0
52 39 2 0
39 38 1 0
25 78 1 0
56 55 1 0
55 53 2 0
56 38 1 0
78 76 1 0
76 29 1 0
29 28 1 0
28 26 1 0
26 25 1 0
29 30 1 0
56 57 2 0
38 37 2 0
37 36 1 0
36 58 2 0
58 57 1 0
53 54 1 0
39 40 1 0
58 59 1 0
36 35 1 0
59 69 2 0
78 79 1 0
69 66 1 0
88 5 2 0
66 64 2 0
7 6 2 0
64 61 1 0
90 91 1 0
61 60 2 0
60 59 1 0
5 4 1 0
61 62 1 0
14 82 1 0
62 63 1 0
82 84 1 0
64 65 1 0
84 86 1 0
66 67 1 0
31 30 1 0
86 12 1 0
12 13 1 0
22 21 1 0
13 14 1 0
21 20 2 0
20 19 1 0
22 23 2 0
34 33 1 0
33 32 1 0
18 19 2 0
32 74 1 0
19 80 1 0
74 72 1 0
80 81 2 0
72 70 1 0
81 16 1 0
70 34 1 0
16 17 2 0
17 18 1 0
24 22 1 0
16 15 1 0
44 45 1 0
74 75 1 0
67 68 1 0
12 11 1 0
11 10 1 0
14 15 1 0
26 27 1 0
25 24 1 0
76 77 1 0
72 73 1 0
70 71 1 0
34 35 1 0
43 44 1 0
41 40 1 0
7 97 1 0
6 96 1 0
4 95 1 0
89159 1 0
88158 1 0
91160 1 0
1 92 1 0
1 93 1 0
1 94 1 0
14101 1 1
86156 1 6
87157 1 0
84154 1 1
85155 1 0
82152 1 6
83153 1 0
12100 1 1
77147 1 0
25106 1 1
29111 1 1
27108 1 0
27109 1 0
27110 1 0
26107 1 6
76146 1 1
78148 1 6
79149 1 0
34115 1 6
74144 1 1
75145 1 0
71141 1 0
70140 1 1
32114 1 1
31112 1 0
31113 1 0
73143 1 0
72142 1 6
41117 1 6
46122 1 1
47123 1 0
48124 1 6
49125 1 0
50126 1 1
51127 1 0
44119 1 0
44120 1 0
43118 1 6
52128 1 0
55130 1 0
37116 1 0
54129 1 0
69139 1 0
60131 1 0
63132 1 0
63133 1 0
63134 1 0
65135 1 0
21105 1 0
20104 1 0
18103 1 0
80150 1 0
81151 1 0
17102 1 0
45121 1 0
68136 1 0
68137 1 0
68138 1 0
11 98 1 0
11 99 1 0
M CHG 1 57 1
M END
PDB for NP0031732 (malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coum+)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 1.597 4.644 2.757 0.00 0.00 C+0 HETATM 2 O UNK 0 2.611 5.137 1.891 0.00 0.00 O+0 HETATM 3 C UNK 0 2.686 4.581 0.640 0.00 0.00 C+0 HETATM 4 C UNK 0 1.808 3.638 0.096 0.00 0.00 C+0 HETATM 5 C UNK 0 2.007 3.154 -1.209 0.00 0.00 C+0 HETATM 6 C UNK 0 1.141 2.146 -1.839 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.163 1.961 -1.579 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.912 1.000 -2.413 0.00 0.00 C+0 HETATM 9 O UNK 0 -0.398 0.125 -3.092 0.00 0.00 O+0 HETATM 10 O UNK 0 -2.221 1.308 -2.341 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.003 0.927 -3.493 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.404 1.534 -3.330 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.258 2.900 -2.908 0.00 0.00 O+0 HETATM 14 C UNK 0 -5.511 3.492 -2.548 0.00 0.00 C+0 HETATM 15 O UNK 0 -5.325 4.810 -1.995 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.667 4.715 -0.795 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.350 4.336 0.360 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.643 4.159 1.550 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.262 4.384 1.588 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.511 4.090 2.808 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.957 2.882 2.977 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.205 2.564 4.202 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.086 3.287 5.177 0.00 0.00 O+0 HETATM 24 O UNK 0 -0.631 1.351 4.039 0.00 0.00 O+0 HETATM 25 C UNK 0 0.122 0.821 5.163 0.00 0.00 C+0 HETATM 26 C UNK 0 0.258 -0.696 4.935 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.099 -1.393 5.002 0.00 0.00 C+0 HETATM 28 O UNK 0 1.101 -1.327 5.901 0.00 0.00 O+0 HETATM 29 C UNK 0 2.428 -0.801 5.926 0.00 0.00 C+0 HETATM 30 O UNK 0 3.110 -1.048 4.696 0.00 0.00 O+0 HETATM 31 C UNK 0 3.687 -2.350 4.602 0.00 0.00 C+0 HETATM 32 C UNK 0 2.679 -3.449 4.197 0.00 0.00 C+0 HETATM 33 O UNK 0 1.776 -3.036 3.163 0.00 0.00 O+0 HETATM 34 C UNK 0 2.171 -3.207 1.803 0.00 0.00 C+0 HETATM 35 O UNK 0 1.813 -1.972 1.143 0.00 0.00 O+0 HETATM 36 C UNK 0 1.803 -2.013 -0.227 0.00 0.00 C+0 HETATM 37 C UNK 0 0.846 -2.788 -0.870 0.00 0.00 C+0 HETATM 38 C UNK 0 0.735 -2.779 -2.266 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.279 -3.478 -2.963 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.120 -4.228 -2.178 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.301 -4.788 -2.771 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.176 -3.733 -3.170 0.00 0.00 O+0 HETATM 43 C UNK 0 -4.370 -4.209 -3.809 0.00 0.00 C+0 HETATM 44 C UNK 0 -5.137 -2.981 -4.308 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.357 -2.305 -5.297 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.195 -5.034 -2.810 0.00 0.00 C+0 HETATM 47 O UNK 0 -6.352 -5.619 -3.412 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.329 -6.176 -2.265 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.028 -6.868 -1.219 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.998 -5.663 -1.712 0.00 0.00 C+0 HETATM 51 O UNK 0 -2.184 -6.787 -1.345 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.368 -3.378 -4.356 0.00 0.00 C+0 HETATM 53 C UNK 0 0.560 -2.611 -5.055 0.00 0.00 C+0 HETATM 54 O UNK 0 0.506 -2.488 -6.410 0.00 0.00 O+0 HETATM 55 C UNK 0 1.577 -1.944 -4.394 0.00 0.00 C+0 HETATM 56 C UNK 0 1.650 -2.013 -3.009 0.00 0.00 C+0 HETATM 57 O UNK 0 2.732 -1.323 -2.390 0.00 0.00 O+1 HETATM 58 C UNK 0 2.687 -1.204 -0.963 0.00 0.00 C+0 HETATM 59 C UNK 0 3.671 -0.246 -0.417 0.00 0.00 C+0 HETATM 60 C UNK 0 4.788 0.117 -1.196 0.00 0.00 C+0 HETATM 61 C UNK 0 5.743 1.019 -0.719 0.00 0.00 C+0 HETATM 62 O UNK 0 6.862 1.432 -1.399 0.00 0.00 O+0 HETATM 63 C UNK 0 7.026 0.966 -2.733 0.00 0.00 C+0 HETATM 64 C UNK 0 5.597 1.576 0.562 0.00 0.00 C+0 HETATM 65 O UNK 0 6.571 2.436 0.995 0.00 0.00 O+0 HETATM 66 C UNK 0 4.495 1.261 1.353 0.00 0.00 C+0 HETATM 67 O UNK 0 4.175 1.716 2.601 0.00 0.00 O+0 HETATM 68 C UNK 0 5.032 2.677 3.206 0.00 0.00 C+0 HETATM 69 C UNK 0 3.545 0.361 0.848 0.00 0.00 C+0 HETATM 70 C UNK 0 3.668 -3.517 1.624 0.00 0.00 C+0 HETATM 71 O UNK 0 4.014 -3.758 0.243 0.00 0.00 O+0 HETATM 72 C UNK 0 4.059 -4.737 2.465 0.00 0.00 C+0 HETATM 73 O UNK 0 5.487 -4.720 2.600 0.00 0.00 O+0 HETATM 74 C UNK 0 3.373 -4.775 3.842 0.00 0.00 C+0 HETATM 75 O UNK 0 2.385 -5.817 3.773 0.00 0.00 O+0 HETATM 76 C UNK 0 2.430 0.712 6.207 0.00 0.00 C+0 HETATM 77 O UNK 0 1.984 0.980 7.548 0.00 0.00 O+0 HETATM 78 C UNK 0 1.523 1.461 5.228 0.00 0.00 C+0 HETATM 79 O UNK 0 1.496 2.839 5.652 0.00 0.00 O+0 HETATM 80 C UNK 0 -2.599 4.830 0.439 0.00 0.00 C+0 HETATM 81 C UNK 0 -3.305 5.003 -0.753 0.00 0.00 C+0 HETATM 82 C UNK 0 -6.380 3.612 -3.811 0.00 0.00 C+0 HETATM 83 O UNK 0 -7.679 4.148 -3.523 0.00 0.00 O+0 HETATM 84 C UNK 0 -6.561 2.215 -4.415 0.00 0.00 C+0 HETATM 85 O UNK 0 -7.245 2.286 -5.674 0.00 0.00 O+0 HETATM 86 C UNK 0 -5.216 1.506 -4.632 0.00 0.00 C+0 HETATM 87 O UNK 0 -5.464 0.173 -5.094 0.00 0.00 O+0 HETATM 88 C UNK 0 3.107 3.617 -1.950 0.00 0.00 C+0 HETATM 89 C UNK 0 3.984 4.558 -1.414 0.00 0.00 C+0 HETATM 90 C UNK 0 3.763 5.030 -0.130 0.00 0.00 C+0 HETATM 91 O UNK 0 4.639 5.952 0.374 0.00 0.00 O+0 HETATM 92 H UNK 0 0.605 4.903 2.377 0.00 0.00 H+0 HETATM 93 H UNK 0 1.694 3.564 2.903 0.00 0.00 H+0 HETATM 94 H UNK 0 1.721 5.129 3.730 0.00 0.00 H+0 HETATM 95 H UNK 0 0.974 3.268 0.681 0.00 0.00 H+0 HETATM 96 H UNK 0 1.615 1.570 -2.634 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.725 2.546 -0.863 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.057 -0.165 -3.567 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.517 1.335 -4.387 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.913 0.974 -2.534 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.034 2.865 -1.810 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.422 4.158 0.336 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.174 3.833 2.442 0.00 0.00 H+0 HETATM 104 H UNK 0 -2.442 4.880 3.552 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.041 2.100 2.231 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.427 1.014 6.095 0.00 0.00 H+0 HETATM 107 H UNK 0 0.660 -0.873 3.931 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.553 -1.268 5.991 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.791 -1.010 4.246 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.979 -2.471 4.846 0.00 0.00 H+0 HETATM 111 H UNK 0 2.948 -1.297 6.754 0.00 0.00 H+0 HETATM 112 H UNK 0 4.188 -2.620 5.540 0.00 0.00 H+0 HETATM 113 H UNK 0 4.487 -2.256 3.868 0.00 0.00 H+0 HETATM 114 H UNK 0 2.030 -3.624 5.063 0.00 0.00 H+0 HETATM 115 H UNK 0 1.566 -4.028 1.399 0.00 0.00 H+0 HETATM 116 H UNK 0 0.134 -3.361 -0.276 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.015 -5.417 -3.624 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.087 -4.814 -4.681 0.00 0.00 H+0 HETATM 119 H UNK 0 -6.093 -3.255 -4.763 0.00 0.00 H+0 HETATM 120 H UNK 0 -5.313 -2.280 -3.484 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.725 -1.396 -5.354 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.532 -4.413 -1.970 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.055 -4.946 -3.454 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.148 -6.926 -3.046 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.889 -7.125 -1.607 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.165 -5.086 -0.794 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.766 -7.360 -0.805 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.153 -3.881 -4.912 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.324 -2.872 -6.750 0.00 0.00 H+0 HETATM 130 H UNK 0 2.303 -1.351 -4.938 0.00 0.00 H+0 HETATM 131 H UNK 0 4.894 -0.327 -2.184 0.00 0.00 H+0 HETATM 132 H UNK 0 6.189 1.281 -3.366 0.00 0.00 H+0 HETATM 133 H UNK 0 7.938 1.419 -3.135 0.00 0.00 H+0 HETATM 134 H UNK 0 7.154 -0.121 -2.757 0.00 0.00 H+0 HETATM 135 H UNK 0 7.183 2.553 0.242 0.00 0.00 H+0 HETATM 136 H UNK 0 4.591 2.947 4.171 0.00 0.00 H+0 HETATM 137 H UNK 0 5.093 3.593 2.611 0.00 0.00 H+0 HETATM 138 H UNK 0 6.020 2.251 3.410 0.00 0.00 H+0 HETATM 139 H UNK 0 2.686 0.164 1.487 0.00 0.00 H+0 HETATM 140 H UNK 0 4.264 -2.640 1.892 0.00 0.00 H+0 HETATM 141 H UNK 0 4.933 -4.102 0.271 0.00 0.00 H+0 HETATM 142 H UNK 0 3.828 -5.647 1.897 0.00 0.00 H+0 HETATM 143 H UNK 0 5.753 -5.580 2.979 0.00 0.00 H+0 HETATM 144 H UNK 0 4.081 -5.061 4.628 0.00 0.00 H+0 HETATM 145 H UNK 0 1.897 -5.836 4.617 0.00 0.00 H+0 HETATM 146 H UNK 0 3.450 1.107 6.131 0.00 0.00 H+0 HETATM 147 H UNK 0 1.938 1.956 7.608 0.00 0.00 H+0 HETATM 148 H UNK 0 1.963 1.456 4.226 0.00 0.00 H+0 HETATM 149 H UNK 0 0.563 3.128 5.755 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.531 5.035 0.458 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.789 5.327 -1.653 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.915 4.281 -4.545 0.00 0.00 H+0 HETATM 153 H UNK 0 -7.528 5.018 -3.103 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.205 1.604 -3.769 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.004 2.888 -5.526 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.668 2.023 -5.429 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.139 0.298 -5.801 0.00 0.00 H+0 HETATM 158 H UNK 0 3.290 3.262 -2.962 0.00 0.00 H+0 HETATM 159 H UNK 0 4.830 4.922 -1.989 0.00 0.00 H+0 HETATM 160 H UNK 0 4.317 6.143 1.277 0.00 0.00 H+0 CONECT 1 2 92 93 94 CONECT 2 3 1 CONECT 3 2 4 90 CONECT 4 3 5 95 CONECT 5 6 88 4 CONECT 6 5 7 96 CONECT 7 8 6 97 CONECT 8 7 10 9 CONECT 9 8 CONECT 10 8 11 CONECT 11 12 10 98 99 CONECT 12 86 13 11 100 CONECT 13 12 14 CONECT 14 82 13 15 101 CONECT 15 16 14 CONECT 16 81 17 15 CONECT 17 16 18 102 CONECT 18 19 17 103 CONECT 19 20 18 80 CONECT 20 21 19 104 CONECT 21 22 20 105 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 78 26 24 106 CONECT 26 28 25 27 107 CONECT 27 26 108 109 110 CONECT 28 29 26 CONECT 29 76 28 30 111 CONECT 30 29 31 CONECT 31 32 30 112 113 CONECT 32 31 33 74 114 CONECT 33 34 32 CONECT 34 33 70 35 115 CONECT 35 36 34 CONECT 36 37 58 35 CONECT 37 38 36 116 CONECT 38 39 56 37 CONECT 39 52 38 40 CONECT 40 39 41 CONECT 41 50 42 40 117 CONECT 42 43 41 CONECT 43 46 42 44 118 CONECT 44 45 43 119 120 CONECT 45 44 121 CONECT 46 48 43 47 122 CONECT 47 46 123 CONECT 48 50 46 49 124 CONECT 49 48 125 CONECT 50 41 48 51 126 CONECT 51 50 127 CONECT 52 53 39 128 CONECT 53 52 55 54 CONECT 54 53 129 CONECT 55 56 53 130 CONECT 56 55 38 57 CONECT 57 56 58 CONECT 58 36 57 59 CONECT 59 58 69 60 CONECT 60 61 59 131 CONECT 61 64 60 62 CONECT 62 61 63 CONECT 63 62 132 133 134 CONECT 64 66 61 65 CONECT 65 64 135 CONECT 66 69 64 67 CONECT 67 66 68 CONECT 68 67 136 137 138 CONECT 69 59 66 139 CONECT 70 72 34 71 140 CONECT 71 70 141 CONECT 72 74 70 73 142 CONECT 73 72 143 CONECT 74 32 72 75 144 CONECT 75 74 145 CONECT 76 78 29 77 146 CONECT 77 76 147 CONECT 78 25 76 79 148 CONECT 79 78 149 CONECT 80 19 81 150 CONECT 81 80 16 151 CONECT 82 83 14 84 152 CONECT 83 82 153 CONECT 84 85 82 86 154 CONECT 85 84 155 CONECT 86 87 84 12 156 CONECT 87 86 157 CONECT 88 89 5 158 CONECT 89 90 88 159 CONECT 90 3 89 91 CONECT 91 90 160 CONECT 92 1 CONECT 93 1 CONECT 94 1 CONECT 95 4 CONECT 96 6 CONECT 97 7 CONECT 98 11 CONECT 99 11 CONECT 100 12 CONECT 101 14 CONECT 102 17 CONECT 103 18 CONECT 104 20 CONECT 105 21 CONECT 106 25 CONECT 107 26 CONECT 108 27 CONECT 109 27 CONECT 110 27 CONECT 111 29 CONECT 112 31 CONECT 113 31 CONECT 114 32 CONECT 115 34 CONECT 116 37 CONECT 117 41 CONECT 118 43 CONECT 119 44 CONECT 120 44 CONECT 121 45 CONECT 122 46 CONECT 123 47 CONECT 124 48 CONECT 125 49 CONECT 126 50 CONECT 127 51 CONECT 128 52 CONECT 129 54 CONECT 130 55 CONECT 131 60 CONECT 132 63 CONECT 133 63 CONECT 134 63 CONECT 135 65 CONECT 136 68 CONECT 137 68 CONECT 138 68 CONECT 139 69 CONECT 140 70 CONECT 141 71 CONECT 142 72 CONECT 143 73 CONECT 144 74 CONECT 145 75 CONECT 146 76 CONECT 147 77 CONECT 148 78 CONECT 149 79 CONECT 150 80 CONECT 151 81 CONECT 152 82 CONECT 153 83 CONECT 154 84 CONECT 155 85 CONECT 156 86 CONECT 157 87 CONECT 158 88 CONECT 159 89 CONECT 160 91 MASTER 0 0 0 0 0 0 0 0 160 0 336 0 END 3D PDB for NP0031732 (malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coum+)SMILES for NP0031732 (malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coum+)[H]OC1=C([H])C2=[O+]C(=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[C@]6([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C7=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C7[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C1[H] INCHI for NP0031732 (malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coum+)InChI=1S/C60H68O31/c1-24-55(91-42(65)14-8-25-5-10-29(11-6-25)84-58-51(74)48(71)45(68)39(89-58)22-81-41(64)13-9-26-7-12-31(63)34(15-26)78-2)50(73)54(77)57(83-24)82-23-40-46(69)49(72)53(76)60(90-40)87-37-20-30-32(85-56(37)27-16-35(79-3)43(66)36(17-27)80-4)18-28(62)19-33(30)86-59-52(75)47(70)44(67)38(21-61)88-59/h5-20,24,38-40,44-55,57-61,67-77H,21-23H2,1-4H3,(H2-,62,63,64,66)/p+1/b14-8+/t24-,38+,39+,40+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53+,54+,55-,57+,58+,59+,60+/m0/s1 Structure for NP0031732 (malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coum+)
3D Structure for NP0031732 (malvidin 3-O-(6-O-(4-O-(4-O-(6-O-feruloyl-beta-D-glucopyranosyl)-E-p-coum+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C60H69O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1286.1800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1285.38173 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2E)-3-(4-{[(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}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2E)-3-(4-{[(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}phenyl)prop-2-enoyl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C2=[O+]C(=C(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C(\[H])=C(/[H])C5=C([H])C([H])=C(O[C@]6([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C7=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C7[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C([H])=C5[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])=C2C(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H68O31/c1-24-55(91-42(65)14-8-25-5-10-29(11-6-25)84-58-51(74)48(71)45(68)39(89-58)22-81-41(64)13-9-26-7-12-31(63)34(15-26)78-2)50(73)54(77)57(83-24)82-23-40-46(69)49(72)53(76)60(90-40)87-37-20-30-32(85-56(37)27-16-35(79-3)43(66)36(17-27)80-4)18-28(62)19-33(30)86-59-52(75)47(70)44(67)38(21-61)88-59/h5-20,24,38-40,44-55,57-61,67-77H,21-23H2,1-4H3,(H2-,62,63,64,66)/p+1/b14-8+/t24-,38+,39+,40+,44+,45+,46+,47-,48-,49-,50-,51+,52+,53+,54+,55-,57+,58+,59+,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LSCQMHPBMUDNRC-GBFSMSGTSA-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 anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Flavonoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Flavonoid glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Anthocyanidin-5-O-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 | 101204173 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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