Showing NP-Card for Hemiphroside B nonaacetate (NP0139753)
| Record Information | ||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||
| Created at | 2022-06-29 20:08:56 UTC | |||||||||||||||
| Updated at | 2022-06-29 20:08:56 UTC | |||||||||||||||
| NP-MRD ID | NP0139753 | |||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||
| Natural Product Identification | ||||||||||||||||
| Common Name | Hemiphroside B nonaacetate | |||||||||||||||
| Description | Hemiphroside B Nonaacetate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Based on a literature review very few articles have been published on Hemiphroside B Nonaacetate. | |||||||||||||||
| Structure |  MOL for NP0139753 (Hemiphroside B nonaacetate)
Mrv1652306292222082D
75 78 0 0 1 0 999 V2000
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 2 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 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 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
-2.1434 -5.3625 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
-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 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 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
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -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 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 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 -4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 -3.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 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
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
6 11 1 0 0 0 0
10 12 1 6 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 6 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
17 23 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
26 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
28 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
15 40 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
14 45 1 6 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
50 55 1 0 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
52 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
9 64 1 1 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
8 68 1 6 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
7 72 1 1 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
M END
3D MOL for NP0139753 (Hemiphroside B nonaacetate)
RDKit 3D
131134 0 0 0 0 0 0 0 0999 V2000
-5.2620 -4.0943 2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8336 -3.5005 1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6254 -3.2732 1.3611 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7206 -3.2284 0.5105 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4489 -2.6942 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8846 -1.2934 -0.7544 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7025 -1.2461 -0.1079 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 -0.0926 -0.3468 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8266 -0.4118 -1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6329 -0.5822 -0.4109 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3298 -2.1025 -0.6960 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7005 -2.4266 0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5121 -3.3633 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6341 -3.9208 1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4843 -3.7375 2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6854 -3.2244 2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6975 -3.5563 3.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5097 -4.4440 4.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4895 -4.6950 5.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7198 -4.0858 5.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7462 -4.3109 6.1639 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8849 -3.5408 7.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0100 -3.8451 8.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0703 -2.6200 7.5095 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9271 -3.1958 4.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1327 -2.5117 4.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2990 -1.2231 4.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5741 -0.4803 4.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2912 -0.7059 5.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9539 -2.9456 3.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0249 -2.1069 -2.1404 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6906 -3.2947 -2.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4541 -3.2617 -4.2033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9895 -4.2215 -5.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7445 -4.1888 -6.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6941 -5.1373 -4.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 -0.9732 -2.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1920 0.1341 -2.5830 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4039 1.3531 -2.7813 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2197 2.1031 -3.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2234 3.5623 -3.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2482 4.1609 -2.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5030 4.7582 -2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 5.2715 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1451 5.2064 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 5.7270 1.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 4.9707 2.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 5.5129 3.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6562 3.7984 1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0975 4.6172 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8436 4.5776 1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6838 5.5657 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4673 5.4838 2.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 6.6141 0.8253 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 4.1065 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5020 0.1237 -1.0634 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7175 -0.5564 -0.9354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8856 0.0140 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1238 -0.7990 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8750 1.2007 -0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7120 1.0219 -0.9043 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6921 1.4991 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 2.8062 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7572 3.2460 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8345 3.6014 0.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4523 0.6476 -2.1721 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6486 0.9896 -3.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0965 1.8083 -4.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2701 2.1621 -5.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2621 2.2681 -4.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7014 -0.8463 -2.2186 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8165 -1.2262 -2.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6907 -2.1258 -3.9859 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7878 -2.6098 -4.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5452 -2.5870 -4.2229 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6948 -5.0102 3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9836 -3.3392 3.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3550 -4.2050 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3352 -2.7868 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6932 -3.3901 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6743 -0.6461 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5377 0.1450 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7564 -0.4319 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 -2.6772 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2109 -4.4893 2.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 -2.4692 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5381 -4.9326 4.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2999 -5.3951 6.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1442 -4.9502 8.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9789 -3.4297 7.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8963 -3.4402 9.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6221 0.1005 3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3710 -1.2529 4.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7709 0.2136 5.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1359 -2.2387 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0705 -2.2092 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7437 -3.3612 -2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1943 -4.2153 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3166 -3.8389 -6.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4781 -3.5486 -7.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8325 -5.2014 -6.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1187 0.0118 -3.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 2.0886 -3.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 1.6984 -4.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 4.1561 -4.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3239 3.5678 -3.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1008 4.8022 -3.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 5.7480 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 6.4010 3.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 4.7388 4.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9188 5.8294 3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4355 4.4841 3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5118 5.8017 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0354 6.1849 3.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4841 3.6569 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6826 1.1622 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7913 -0.5362 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7519 -0.6372 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9228 -1.8937 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0470 1.8737 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4245 3.2825 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0044 4.3147 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7136 2.6994 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4472 1.1228 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3675 1.5042 -5.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8514 2.0596 -6.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0069 3.2350 -5.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7612 -1.3282 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6639 -1.9320 -4.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3914 -2.6242 -5.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0938 -3.6634 -4.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
35 34 1 0
34 36 2 0
34 33 1 0
33 32 1 0
32 31 1 0
31 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 55 2 0
55 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
52 54 2 0
50 45 2 0
45 46 1 0
46 47 1 0
47 48 1 0
47 49 2 0
45 44 1 0
44 43 2 0
38 56 1 0
56 57 1 0
57 58 1 0
58 59 1 0
58 60 2 0
56 10 1 0
10 9 1 0
9 8 1 0
8 7 1 0
7 6 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2 1 1 0
2 3 2 0
6 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 2 0
71 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 2 0
66 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
13 15 1 0
15 16 2 0
16 17 1 0
17 30 2 0
30 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 2 0
25 20 2 0
20 21 1 0
21 22 1 0
22 23 1 0
22 24 2 0
20 19 1 0
19 18 2 0
11 31 1 0
18 17 1 0
43 42 1 0
61 8 1 0
35 99 1 0
35100 1 0
35101 1 0
32 97 1 0
32 98 1 0
31 96 1 1
38102 1 6
40103 1 0
40104 1 0
41105 1 0
41106 1 0
55115 1 0
53112 1 0
53113 1 0
53114 1 0
48109 1 0
48110 1 0
48111 1 0
44108 1 0
43107 1 0
56116 1 1
59117 1 0
59118 1 0
59119 1 0
10 83 1 1
8 82 1 1
6 81 1 1
5 79 1 0
5 80 1 0
1 76 1 0
1 77 1 0
1 78 1 0
71128 1 6
74129 1 0
74130 1 0
74131 1 0
66124 1 6
69125 1 0
69126 1 0
69127 1 0
61120 1 6
64121 1 0
64122 1 0
64123 1 0
11 84 1 6
15 85 1 0
16 86 1 0
30 95 1 0
28 92 1 0
28 93 1 0
28 94 1 0
23 89 1 0
23 90 1 0
23 91 1 0
19 88 1 0
18 87 1 0
M END
3D SDF for NP0139753 (Hemiphroside B nonaacetate)
Mrv1652306292222082D
75 78 0 0 1 0 999 V2000
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 0.0000 C 0 0 2 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 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4289 -4.9500 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
-2.1434 -5.3625 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
-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 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2868 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8579 -4.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 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
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5737 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8592 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4302 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -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 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 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6764 -4.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 -3.8775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -3.7125 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
2.1434 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
6 5 1 6 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
6 11 1 0 0 0 0
10 12 1 6 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 6 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
17 23 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
26 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
28 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
15 40 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
14 45 1 6 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
50 55 1 0 0 0 0
53 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 2 0 0 0 0
57 59 1 0 0 0 0
52 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
9 64 1 1 0 0 0
64 65 1 0 0 0 0
65 66 2 0 0 0 0
65 67 1 0 0 0 0
8 68 1 6 0 0 0
68 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
7 72 1 1 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
73 75 1 0 0 0 0
M END
> <DATABASE_ID>
NP0139753
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(=O)OC[C@H]1O[C@@H](OCCC2=CC(OC(C)=O)=C(OC(C)=O)C=C2)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(=O)\C=C\C1=CC(OC(C)=O)=C(OC(C)=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C49H56O26/c1-23(50)62-21-39-42(68-29(7)56)44(69-30(8)57)47(71-32(10)59)49(73-39)75-45-43(74-41(60)16-13-33-11-14-35(64-25(3)52)37(19-33)66-27(5)54)40(22-63-24(2)51)72-48(46(45)70-31(9)58)61-18-17-34-12-15-36(65-26(4)53)38(20-34)67-28(6)55/h11-16,19-20,39-40,42-49H,17-18,21-22H2,1-10H3/b16-13+/t39-,40-,42-,43-,44+,45+,46-,47-,48-,49+/m1/s1
> <INCHI_KEY>
LDRYJMGKCCNYBN-NBSQHELQSA-N
> <FORMULA>
C49H56O26
> <MOLECULAR_WEIGHT>
1060.961
> <EXACT_MASS>
1060.305981923
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
131
> <JCHEM_AVERAGE_POLARIZABILITY>
104.7096082202726
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-{2-[3,4-bis(acetyloxy)phenyl]ethoxy}-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate
> <ALOGPS_LOGP>
2.50
> <JCHEM_LOGP>
2.0625730396666664
> <ALOGPS_LOGS>
-4.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-3.77668484453196
> <JCHEM_POLAR_SURFACE_AREA>
326.21999999999997
> <JCHEM_REFRACTIVITY>
241.46180000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.24e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-5-(acetyloxy)-2-[(acetyloxy)methyl]-6-{2-[3,4-bis(acetyloxy)phenyl]ethoxy}-4-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl (2E)-3-[3,4-bis(acetyloxy)phenyl]prop-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0139753 (Hemiphroside B nonaacetate)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 -1.334 -2.310 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.000 -3.080 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 1.334 -2.310 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 -0.000 -4.620 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.334 -5.390 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.334 -6.930 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.000 -7.700 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 -9.240 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -1.334 -10.010 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.667 -9.240 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.667 -7.700 0.000 0.00 0.00 O+0 HETATM 12 O UNK 0 -4.001 -10.010 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -5.335 -9.240 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.668 -10.010 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -8.002 -9.240 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -8.002 -7.700 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -6.668 -6.930 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.335 -7.700 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.001 -5.390 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.335 -4.620 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.667 -4.620 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.668 -5.390 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -8.002 -4.620 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -8.002 -3.080 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -9.336 -2.310 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -10.669 -3.080 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -12.003 -2.310 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -12.003 -0.770 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -10.669 -0.000 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.336 -0.770 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -13.337 -0.000 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -13.337 1.540 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -14.670 2.310 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -12.003 2.310 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 -13.337 -3.080 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 -14.670 -2.310 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -16.004 -3.080 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -14.670 -0.770 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.336 -10.010 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -10.669 -9.240 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -12.003 -10.010 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -13.337 -9.240 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -12.003 -11.550 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -6.668 -11.550 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -5.335 -12.320 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.001 -11.550 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -5.335 -13.860 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -4.001 -14.630 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -4.001 -16.170 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.667 -16.940 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.667 -18.480 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.001 -19.250 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.335 -18.480 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -5.335 -16.940 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.001 -20.790 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.335 -21.560 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -5.335 -23.100 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -6.668 -20.790 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -1.334 -19.250 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 0.000 -18.480 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 0.000 -16.940 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 1.334 -19.250 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 0.000 -12.320 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 1.334 -11.550 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 0.000 -13.860 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 1.334 -10.010 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 3.129 -8.778 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 2.205 -7.238 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 4.001 -10.010 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 1.334 -6.930 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 2.667 -7.700 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 4.001 -6.930 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 2.667 -9.240 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 CONECT 6 5 7 11 CONECT 7 6 8 72 CONECT 8 7 9 68 CONECT 9 8 10 64 CONECT 10 9 11 12 CONECT 11 10 6 CONECT 12 10 13 CONECT 13 12 14 18 CONECT 14 13 15 45 CONECT 15 14 16 40 CONECT 16 15 17 CONECT 17 16 18 23 CONECT 18 17 13 19 CONECT 19 18 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 17 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 31 CONECT 27 26 28 CONECT 28 27 29 36 CONECT 29 28 30 32 CONECT 30 29 31 CONECT 31 30 26 CONECT 32 29 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 28 37 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 CONECT 40 15 41 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 CONECT 45 14 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 CONECT 49 48 50 CONECT 50 49 51 55 CONECT 51 50 52 CONECT 52 51 53 60 CONECT 53 52 54 56 CONECT 54 53 55 CONECT 55 54 50 CONECT 56 53 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 CONECT 60 52 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 CONECT 64 9 65 CONECT 65 64 66 67 CONECT 66 65 CONECT 67 65 CONECT 68 8 69 CONECT 69 68 70 71 CONECT 70 69 CONECT 71 69 CONECT 72 7 73 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 MASTER 0 0 0 0 0 0 0 0 75 0 156 0 END SMILES for NP0139753 (Hemiphroside B nonaacetate)CC(=O)OC[C@H]1O[C@@H](OCCC2=CC(OC(C)=O)=C(OC(C)=O)C=C2)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(=O)\C=C\C1=CC(OC(C)=O)=C(OC(C)=O)C=C1 INCHI for NP0139753 (Hemiphroside B nonaacetate)InChI=1S/C49H56O26/c1-23(50)62-21-39-42(68-29(7)56)44(69-30(8)57)47(71-32(10)59)49(73-39)75-45-43(74-41(60)16-13-33-11-14-35(64-25(3)52)37(19-33)66-27(5)54)40(22-63-24(2)51)72-48(46(45)70-31(9)58)61-18-17-34-12-15-36(65-26(4)53)38(20-34)67-28(6)55/h11-16,19-20,39-40,42-49H,17-18,21-22H2,1-10H3/b16-13+/t39-,40-,42-,43-,44+,45+,46-,47-,48-,49+/m1/s1 3D Structure for NP0139753 (Hemiphroside B nonaacetate) | |||||||||||||||
| Synonyms |
| |||||||||||||||
| Chemical Formula | C49H56O26 | |||||||||||||||
| Average Mass | 1060.9610 Da | |||||||||||||||
| Monoisotopic Mass | 1060.30598 Da | |||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||
| Traditional Name | Not Available | |||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||
| SMILES | CC(=O)OC[C@H]1O[C@@H](OCCC2=CC(OC(C)=O)=C(OC(C)=O)C=C2)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(=O)\C=C\C1=CC(OC(C)=O)=C(OC(C)=O)C=C1 | |||||||||||||||
| InChI Identifier | InChI=1S/C49H56O26/c1-23(50)62-21-39-42(68-29(7)56)44(69-30(8)57)47(71-32(10)59)49(73-39)75-45-43(74-41(60)16-13-33-11-14-35(64-25(3)52)37(19-33)66-27(5)54)40(22-63-24(2)51)72-48(46(45)70-31(9)58)61-18-17-34-12-15-36(65-26(4)53)38(20-34)67-28(6)55/h11-16,19-20,39-40,42-49H,17-18,21-22H2,1-10H3/b16-13+/t39-,40-,42-,43-,44+,45+,46-,47-,48-,49+/m1/s1 | |||||||||||||||
| InChI Key | LDRYJMGKCCNYBN-NBSQHELQSA-N | |||||||||||||||
| Experimental Spectra | ||||||||||||||||
| Not Available | ||||||||||||||||
| Predicted Spectra | ||||||||||||||||
| ||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||
| Not Available | ||||||||||||||||
| Species | ||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||
| Chemical Taxonomy | ||||||||||||||||
| Description | Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. | |||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||
| Super Class | Phenylpropanoids and polyketides | |||||||||||||||
| Class | Cinnamic acids and derivatives | |||||||||||||||
| Sub Class | Hydroxycinnamic acids and derivatives | |||||||||||||||
| Direct Parent | Coumaric acids and derivatives | |||||||||||||||
| Alternative Parents | ||||||||||||||||
| Substituents |
| |||||||||||||||
| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||
| External Descriptors | Not Available | |||||||||||||||
| Physical Properties | ||||||||||||||||
| State | Not Available | |||||||||||||||
| Experimental Properties |
| |||||||||||||||
| Predicted Properties |
| |||||||||||||||
| 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 | 30647269 | |||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||
| BiGG ID | Not Available | |||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||
| METLIN ID | Not Available | |||||||||||||||
| PubChem Compound | 73554084 | |||||||||||||||
| PDB ID | Not Available | |||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||
| References | ||||||||||||||||
| General References | Not Available | |||||||||||||||
