Showing NP-Card for Oxalis Anthocyanin-flavone dimer (NP0084843)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:28:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:28:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0084843 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Oxalis Anthocyanin-flavone dimer | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Oxalis Anthocyanin-flavone dimer is found in Oxalis triangularis. Based on a literature review very few articles have been published on 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-5-[(3-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[4,5,7-trihydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-6-yl]-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-3,4-dihydroxy-6-methyloxan-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}-1λ⁴-chromen-1-ylium. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0084843 (Oxalis Anthocyanin-flavone dimer)
Mrv1652304292207282D
104114 0 0 1 0 999 V2000
-9.2881 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4302 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5737 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0026 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0026 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4315 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4315 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5737 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1447 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
5 11 1 0 0 0 0
4 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
2 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
18 17 1 1 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 6 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 6 0 0 0
27 29 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
22 32 1 0 0 0 0
20 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 6 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
45 47 1 0 0 0 0
47 48 1 1 0 0 0
47 49 1 0 0 0 0
49 50 1 6 0 0 0
50 51 1 0 0 0 0
52 51 1 1 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
60 63 2 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 2 0 0 0 0
58 68 1 0 0 0 0
57 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
77 76 1 6 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 6 0 0 0
80 81 1 0 0 0 0
79 82 1 0 0 0 0
82 83 1 1 0 0 0
82 84 1 0 0 0 0
84 85 1 6 0 0 0
84 86 1 0 0 0 0
77 86 1 0 0 0 0
86 87 1 1 0 0 0
70 88 1 0 0 0 0
75 88 1 0 0 0 0
88 89 2 0 0 0 0
56 89 1 0 0 0 0
54 90 1 0 0 0 0
90 91 1 6 0 0 0
90 92 1 0 0 0 0
92 93 1 1 0 0 0
92 94 1 0 0 0 0
52 94 1 0 0 0 0
94 95 1 6 0 0 0
49 96 1 0 0 0 0
96 97 1 0 0 0 0
44 97 1 0 0 0 0
97 98 1 1 0 0 0
42 99 2 0 0 0 0
40100 2 0 0 0 0
37101 1 0 0 0 0
18101 1 0 0 0 0
17102 1 0 0 0 0
102103 1 0 0 0 0
102104 2 0 0 0 0
13104 1 0 0 0 0
M CHG 1 69 1
M END
3D MOL for NP0084843 (Oxalis Anthocyanin-flavone dimer)
RDKit 3D
178188 0 0 0 0 0 0 0 0999 V2000
-3.3172 -3.8803 4.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9569 -4.1232 2.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8365 -3.7338 1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0575 -3.1343 2.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9229 -2.7434 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2245 -2.1953 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0730 -2.5803 2.2523 O 0 0 0 0 0 3 0 0 0 0 0 0
-9.2881 -2.0787 2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0834 -2.5870 3.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3658 -2.0563 3.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1802 -2.5787 4.6516 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8425 -1.0657 2.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0707 -0.5034 1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5466 0.4290 1.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8176 1.3551 0.1983 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5426 2.4654 0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0454 3.1634 -0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.5480 4.5503 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5640 4.3784 0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.2417 2.4541 -1.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.3186 2.6507 -2.4267 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.0767 0.9462 -0.8511 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.5670 0.5471 0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6140 0.7013 -1.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1494 1.1175 -2.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7847 -1.0705 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9172 -0.5938 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6884 -1.1276 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7479 -0.7298 -0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7777 0.5353 -1.0517 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8512 0.5167 -2.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3908 1.6431 -2.5617 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4281 1.4168 -3.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 0.7452 -3.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2232 1.0405 -2.8513 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0517 1.1405 -3.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0508 1.7228 -2.8537 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4323 3.0304 -2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2794 0.7397 -1.7063 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6731 0.6117 -1.6194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 1.0174 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 1.4993 0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7701 0.9836 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6473 0.1915 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6467 0.7113 -1.6484 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5154 -1.1666 -1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3877 -1.9292 -1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6871 -2.1809 -1.1905 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2586 -1.0239 -0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4724 -1.1144 -0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7164 0.1692 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8208 0.4381 1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8414 -0.5514 2.7790 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9230 1.7548 2.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9208 2.8442 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0042 4.0681 1.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9983 5.1230 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0827 6.4697 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0516 7.5975 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0796 8.8589 1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1378 9.0182 2.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1547 10.2910 3.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1678 7.8721 3.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1423 6.5848 3.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9054 4.9387 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8124 3.6605 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7248 3.5152 -1.9597 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8188 2.5600 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7200 1.2690 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6299 1.0001 -1.6910 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6923 -2.3863 0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5400 -3.2534 -0.2743 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7580 -3.5118 0.3543 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8329 -3.2796 -0.4646 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0987 -4.2233 -1.4174 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9940 -4.2970 -2.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8661 -3.0772 -3.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4252 -5.5698 -0.8660 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7521 -5.9063 -1.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9819 -5.7192 0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7990 -7.0759 0.8972 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6860 -4.9732 0.7498 C 0 0 1 0 0 0 0 0 0 0 0 0
10.4326 -5.0752 2.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4899 -3.1404 0.9425 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0664 -2.7566 2.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3566 -3.0621 -0.0093 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0142 -4.3066 -0.5679 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 -0.5474 -1.9749 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1886 -1.4669 -1.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9525 -0.1242 -1.8745 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2096 0.2842 -0.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8591 2.6582 -1.5996 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6998 3.8761 -2.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9266 2.8468 -0.4935 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2189 3.5227 0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3587 1.5634 0.0462 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4303 1.7617 0.9327 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4712 -3.0058 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2799 -3.5927 -0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9721 -3.7896 -1.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 -3.3602 -2.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4510 -3.9605 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2325 -4.5511 0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1279 -4.5650 4.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4430 -3.9925 4.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6781 -2.8320 4.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3009 -2.9861 3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7457 -3.3728 4.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0964 -2.1820 4.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8459 -0.6319 2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9594 1.8307 -0.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2713 3.2541 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0443 4.9556 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7688 5.2200 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4649 4.5766 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1839 2.7553 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4236 1.8208 -2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5979 0.4141 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9663 -0.1013 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4511 -0.3986 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1062 0.3770 -2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3283 0.1876 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7831 0.8316 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3075 2.1395 -3.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2348 2.4664 -4.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0608 0.9362 -4.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2490 1.9846 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 1.8888 -3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1559 3.5433 -2.8943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4713 3.6804 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8477 2.9308 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1536 1.1924 -0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1191 2.0853 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9544 0.6947 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9525 -2.9464 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6249 -1.5103 -2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3506 -2.8294 -1.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2321 -1.0551 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9294 -0.4947 3.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0086 1.9350 3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0098 7.5445 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0763 9.7742 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0323 10.7680 3.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2195 7.9626 4.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1718 5.7144 3.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9074 5.7619 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6003 1.5056 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3324 -2.2082 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8770 -2.9590 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0158 -3.8539 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2988 -5.0313 -3.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0607 -4.6873 -2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0826 -3.0825 -3.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8218 -6.3180 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1338 -5.1871 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7611 -5.3094 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6664 -7.4919 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7983 -5.4729 0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4769 -5.0543 2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7196 -4.2578 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6691 -3.1975 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4223 -2.6734 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8146 -4.9281 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2560 -0.9478 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0296 -2.3732 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 -0.9592 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4980 -0.0698 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 2.3542 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9003 3.9421 -2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7164 3.5134 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9878 2.8942 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5042 1.0696 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9381 2.5737 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1716 -2.7509 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8211 -4.0354 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2837 -2.3403 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5364 -3.3474 -3.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9138 -4.7341 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
50 49 1 0
49 48 1 0
48 47 1 0
47 46 1 0
46 44 1 0
44 45 2 0
44 43 1 0
43 41 1 0
41 42 2 0
41 40 1 0
40 39 1 0
39 37 1 0
37 38 1 0
37 36 1 0
36 35 1 0
35 34 1 0
34 33 1 0
33 32 1 0
32 31 1 0
31 30 1 0
30 29 1 0
29 28 1 0
28 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 1 0
10 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
17 20 1 0
20 21 1 0
20 22 1 0
22 23 1 0
22 24 1 0
24 25 1 0
13 26 2 0
26 27 1 0
6 5 1 0
5 4 2 0
4 3 1 0
3 2 1 0
2 1 1 0
3102 2 0
102103 1 0
102 99 1 0
99100 1 0
100101 1 0
99 98 2 0
30 96 1 0
96 97 1 0
96 94 1 0
94 95 1 0
94 92 1 0
92 93 1 0
35 90 1 0
90 91 1 0
90 88 1 0
88 89 1 0
48 86 1 0
86 87 1 0
86 84 1 0
84 85 1 0
84 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 0
76 77 1 0
75 78 1 0
78 79 1 0
78 80 1 0
80 81 1 0
80 82 1 0
82 83 1 0
50 51 1 0
51 69 2 0
69 70 1 0
69 68 1 0
68 55 2 0
55 56 1 0
56 57 1 0
57 65 2 0
65 66 1 0
66 67 2 0
57 58 1 0
58 59 2 0
59 60 1 0
60 61 2 0
61 62 1 0
61 63 1 0
63 64 2 0
55 54 1 0
54 52 2 0
52 53 1 0
71 50 1 0
82 73 1 0
52 51 1 0
88 39 1 0
66 68 1 0
64 58 1 0
92 32 1 0
27 28 2 0
98 5 1 0
26 8 1 0
24 15 1 0
50138 1 6
48137 1 6
47135 1 0
47136 1 0
43133 1 0
43134 1 0
39132 1 1
37128 1 6
38129 1 0
38130 1 0
38131 1 0
35127 1 1
33125 1 0
33126 1 0
32124 1 6
30123 1 6
9108 1 0
11109 1 0
12110 1 0
15111 1 6
17112 1 6
18113 1 0
18114 1 0
19115 1 0
20116 1 1
21117 1 0
22118 1 6
23119 1 0
24120 1 6
25121 1 0
27122 1 0
4107 1 0
1104 1 0
1105 1 0
1106 1 0
103178 1 0
101175 1 0
101176 1 0
101177 1 0
98174 1 0
96172 1 1
97173 1 0
94170 1 6
95171 1 0
92168 1 1
93169 1 0
90166 1 6
91167 1 0
88164 1 6
89165 1 0
86162 1 1
87163 1 0
84160 1 1
85161 1 0
71148 1 1
73149 1 1
75150 1 6
76151 1 0
76152 1 0
77153 1 0
78154 1 6
79155 1 0
80156 1 1
81157 1 0
82158 1 6
83159 1 0
70147 1 0
65146 1 0
59141 1 0
60142 1 0
62143 1 0
63144 1 0
64145 1 0
54140 1 0
53139 1 0
M CHG 1 7 1
M END
3D SDF for NP0084843 (Oxalis Anthocyanin-flavone dimer)
Mrv1652304292207282D
104114 0 0 1 0 999 V2000
-9.2881 -13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -18.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -11.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4302 -11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -11.1375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5737 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0026 -11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0026 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4315 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7171 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4315 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0026 -9.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0026 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2881 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5737 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -9.9000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1447 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -10.3125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7158 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5724 -5.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -6.6000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -7.8375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
5 11 1 0 0 0 0
4 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
2 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
18 17 1 1 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 6 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
25 26 1 1 0 0 0
25 27 1 0 0 0 0
27 28 1 6 0 0 0
27 29 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
22 32 1 0 0 0 0
20 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 1 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
44 43 1 6 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
45 47 1 0 0 0 0
47 48 1 1 0 0 0
47 49 1 0 0 0 0
49 50 1 6 0 0 0
50 51 1 0 0 0 0
52 51 1 1 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 1 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
60 63 2 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
65 68 2 0 0 0 0
58 68 1 0 0 0 0
57 69 1 0 0 0 0
69 70 2 0 0 0 0
70 71 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 2 0 0 0 0
75 76 1 0 0 0 0
77 76 1 6 0 0 0
77 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 6 0 0 0
80 81 1 0 0 0 0
79 82 1 0 0 0 0
82 83 1 1 0 0 0
82 84 1 0 0 0 0
84 85 1 6 0 0 0
84 86 1 0 0 0 0
77 86 1 0 0 0 0
86 87 1 1 0 0 0
70 88 1 0 0 0 0
75 88 1 0 0 0 0
88 89 2 0 0 0 0
56 89 1 0 0 0 0
54 90 1 0 0 0 0
90 91 1 6 0 0 0
90 92 1 0 0 0 0
92 93 1 1 0 0 0
92 94 1 0 0 0 0
52 94 1 0 0 0 0
94 95 1 6 0 0 0
49 96 1 0 0 0 0
96 97 1 0 0 0 0
44 97 1 0 0 0 0
97 98 1 1 0 0 0
42 99 2 0 0 0 0
40100 2 0 0 0 0
37101 1 0 0 0 0
18101 1 0 0 0 0
17102 1 0 0 0 0
102103 1 0 0 0 0
102104 2 0 0 0 0
13104 1 0 0 0 0
M CHG 1 69 1
M END
> <DATABASE_ID>
NP0084843
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]1(O[C@H](COC(=O)CC(=O)O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C65H74O38/c1-20-58(102-40(73)15-39(72)91-18-37-47(78)52(83)61(103-65-56(87)50(81)45(76)36(17-67)100-65)60(96-37)42-27(71)14-31-41(48(42)79)26(70)13-28(94-31)21-4-6-23(68)7-5-21)53(84)57(88)62(93-20)92-19-38-46(77)51(82)55(86)64(101-38)98-34-12-25-29(95-59(34)22-8-32(89-2)43(74)33(9-22)90-3)10-24(69)11-30(25)97-63-54(85)49(80)44(75)35(16-66)99-63/h4-14,20,35-38,44-47,49-58,60-67,75-78,80-88H,15-19H2,1-3H3,(H4-,68,69,70,71,74,79)/p+1/t20-,35+,36+,37+,38+,44+,45+,46+,47+,49-,50-,51-,52-,53-,54+,55+,56+,57+,58-,60-,61+,62+,63+,64+,65-/m0/s1
> <INCHI_KEY>
UWWGTLKSECYDAS-BYQJFPOYSA-O
> <FORMULA>
C65H75O38
> <MOLECULAR_WEIGHT>
1464.276
> <EXACT_MASS>
1463.393084395
> <JCHEM_ACCEPTOR_COUNT>
36
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
139.83993169466
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-5-[(3-{[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-3,4-dihydroxy-6-methyloxan-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>
1.28
> <JCHEM_LOGP>
-5.699200000000003
> <ALOGPS_LOGS>
-3.14
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.717637402868732
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.019335542025646
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9479201791073786
> <JCHEM_POLAR_SURFACE_AREA>
598.1700000000003
> <JCHEM_REFRACTIVITY>
340.66589999999985
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-5-[(3-{[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-3,4-dihydroxy-6-methyloxan-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
$$$$
PDB for NP0084843 (Oxalis Anthocyanin-flavone dimer)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 O UNK 0 -17.338 -25.410 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -16.004 -26.180 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -16.004 -27.720 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -14.670 -28.490 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -14.670 -30.030 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -13.337 -30.800 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -13.337 -32.340 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -14.670 -33.110 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -14.670 -34.650 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -16.004 -32.340 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -16.004 -30.800 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -13.337 -27.720 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -13.337 -26.180 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -14.670 -25.410 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -14.670 -23.870 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -16.004 -23.100 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -13.337 -23.100 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -13.337 -21.560 0.000 0.00 0.00 C+0 HETATM 19 H UNK 0 -12.003 -22.330 0.000 0.00 0.00 H+0 HETATM 20 C UNK 0 -14.670 -20.790 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -16.004 -21.560 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -17.338 -20.790 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -18.672 -21.560 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -18.672 -23.100 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -20.005 -20.790 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 -21.339 -21.560 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -20.005 -19.250 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -21.339 -18.480 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -18.672 -18.480 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -18.672 -16.940 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -17.338 -16.170 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -17.338 -19.250 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -14.670 -19.250 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -16.004 -18.480 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -13.337 -18.480 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -13.337 -16.940 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -12.003 -19.250 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -10.669 -18.480 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -10.669 -16.940 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -9.336 -16.170 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -9.336 -14.630 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -8.002 -13.860 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -8.002 -12.320 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -6.668 -11.550 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.667 -9.240 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -1.334 -5.390 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 0.000 -4.620 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 0.000 -3.080 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -1.334 -0.770 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.667 -0.000 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -4.001 -0.770 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.335 0.000 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.667 1.540 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.001 2.310 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.334 2.310 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -1.334 3.850 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -0.000 4.620 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 0.000 1.540 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 2.667 0.000 0.000 0.00 0.00 O+1 HETATM 70 C UNK 0 4.001 -0.770 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 5.335 0.000 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 6.668 -0.770 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 8.002 -0.000 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 6.668 -2.310 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 5.335 -3.080 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 6.668 -5.390 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 8.002 -4.620 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 9.336 -5.390 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 10.669 -4.620 0.000 0.00 0.00 C+0 HETATM 81 O UNK 0 10.669 -3.080 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 9.336 -6.930 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 10.669 -7.700 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 8.002 -7.700 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 8.002 -9.240 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 5.335 -7.700 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 4.001 -2.310 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 2.667 -3.080 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 2.667 -4.620 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 94 C UNK 0 0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 0.000 -9.240 0.000 0.00 0.00 O+0 HETATM 96 O UNK 0 -4.001 -11.550 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 99 O UNK 0 -6.668 -14.630 0.000 0.00 0.00 O+0 HETATM 100 O UNK 0 -8.002 -16.940 0.000 0.00 0.00 O+0 HETATM 101 O UNK 0 -12.003 -20.790 0.000 0.00 0.00 O+0 HETATM 102 C UNK 0 -12.003 -23.870 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -10.669 -23.100 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 -12.003 -25.410 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 14 CONECT 3 2 4 CONECT 4 3 5 12 CONECT 5 4 6 11 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 5 CONECT 12 4 13 CONECT 13 12 14 104 CONECT 14 13 2 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 102 CONECT 18 17 19 20 101 CONECT 19 18 CONECT 20 18 21 33 CONECT 21 20 22 CONECT 22 21 23 32 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 32 CONECT 30 29 31 CONECT 31 30 CONECT 32 29 22 CONECT 33 20 34 35 CONECT 34 33 CONECT 35 33 36 37 CONECT 36 35 CONECT 37 35 38 101 CONECT 38 37 39 CONECT 39 38 40 CONECT 40 39 41 100 CONECT 41 40 42 CONECT 42 41 43 99 CONECT 43 42 44 CONECT 44 43 45 97 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 50 96 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 94 CONECT 53 52 54 CONECT 54 53 55 90 CONECT 55 54 56 CONECT 56 55 57 89 CONECT 57 56 58 69 CONECT 58 57 59 68 CONECT 59 58 60 CONECT 60 59 61 63 CONECT 61 60 62 CONECT 62 61 CONECT 63 60 64 65 CONECT 64 63 CONECT 65 63 66 68 CONECT 66 65 67 CONECT 67 66 CONECT 68 65 58 CONECT 69 57 70 CONECT 70 69 71 88 CONECT 71 70 72 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 75 CONECT 75 74 76 88 CONECT 76 75 77 CONECT 77 76 78 86 CONECT 78 77 79 CONECT 79 78 80 82 CONECT 80 79 81 CONECT 81 80 CONECT 82 79 83 84 CONECT 83 82 CONECT 84 82 85 86 CONECT 85 84 CONECT 86 84 77 87 CONECT 87 86 CONECT 88 70 75 89 CONECT 89 88 56 CONECT 90 54 91 92 CONECT 91 90 CONECT 92 90 93 94 CONECT 93 92 CONECT 94 92 52 95 CONECT 95 94 CONECT 96 49 97 CONECT 97 96 44 98 CONECT 98 97 CONECT 99 42 CONECT 100 40 CONECT 101 37 18 CONECT 102 17 103 104 CONECT 103 102 CONECT 104 102 13 MASTER 0 0 0 0 0 0 0 0 104 0 228 0 END SMILES for NP0084843 (Oxalis Anthocyanin-flavone dimer)[H][C@]1(O[C@H](COC(=O)CC(=O)O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O INCHI for NP0084843 (Oxalis Anthocyanin-flavone dimer)InChI=1S/C65H74O38/c1-20-58(102-40(73)15-39(72)91-18-37-47(78)52(83)61(103-65-56(87)50(81)45(76)36(17-67)100-65)60(96-37)42-27(71)14-31-41(48(42)79)26(70)13-28(94-31)21-4-6-23(68)7-5-21)53(84)57(88)62(93-20)92-19-38-46(77)51(82)55(86)64(101-38)98-34-12-25-29(95-59(34)22-8-32(89-2)43(74)33(9-22)90-3)10-24(69)11-30(25)97-63-54(85)49(80)44(75)35(16-66)99-63/h4-14,20,35-38,44-47,49-58,60-67,75-78,80-88H,15-19H2,1-3H3,(H4-,68,69,70,71,74,79)/p+1/t20-,35+,36+,37+,38+,44+,45+,46+,47+,49-,50-,51-,52-,53-,54+,55+,56+,57+,58-,60-,61+,62+,63+,64+,65-/m0/s1 3D Structure for NP0084843 (Oxalis Anthocyanin-flavone dimer) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H75O38 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1464.2760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1463.39308 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-5-[(3-{[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-6-yl]-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-3,4-dihydroxy-6-methyloxan-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)-5-[(3-{[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoyl)oxy]-3,4-dihydroxy-6-methyloxan-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][C@]1(O[C@H](COC(=O)CC(=O)O[C@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=C([O+]=C5C=C(O)C=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5=C4)C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H74O38/c1-20-58(102-40(73)15-39(72)91-18-37-47(78)52(83)61(103-65-56(87)50(81)45(76)36(17-67)100-65)60(96-37)42-27(71)14-31-41(48(42)79)26(70)13-28(94-31)21-4-6-23(68)7-5-21)53(84)57(88)62(93-20)92-19-38-46(77)51(82)55(86)64(101-38)98-34-12-25-29(95-59(34)22-8-32(89-2)43(74)33(9-22)90-3)10-24(69)11-30(25)97-63-54(85)49(80)44(75)35(16-66)99-63/h4-14,20,35-38,44-47,49-58,60-67,75-78,80-88H,15-19H2,1-3H3,(H4-,68,69,70,71,74,79)/p+1/t20-,35+,36+,37+,38+,44+,45+,46+,47+,49-,50-,51-,52-,53-,54+,55+,56+,57+,58-,60-,61+,62+,63+,64+,65-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UWWGTLKSECYDAS-BYQJFPOYSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | C00054451 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163183823 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||