Showing NP-Card for W1278-C (NP0005737)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:54:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:52:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005737 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | W1278-C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | W-1278C belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. W1278-C is found in Ascomyces lL-W1278. Based on a literature review very few articles have been published on W-1278C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005737 (W1278-C)
Mrv1652307012118043D
140145 0 0 0 0 999 V2000
7.5627 -1.5144 -3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8866 -1.4910 -2.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9835 -1.5075 -3.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2567 -1.5093 -2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3650 -1.5271 -3.7854 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4279 -1.4949 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3368 -1.4783 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5948 -1.4631 0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0529 -1.4757 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8754 -1.4806 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7090 -1.4728 -0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8105 -1.5002 1.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5973 -1.5230 1.7539 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3997 -2.9510 2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4271 -0.6050 2.8821 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4716 0.8374 2.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6840 1.4825 2.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8507 2.8425 2.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0787 3.4548 3.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7977 3.5834 2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5690 2.9840 2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.8481 1.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4230 1.6180 2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 1.0226 2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 -0.2384 2.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9761 1.6932 1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8066 0.8996 1.3685 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8626 1.2678 2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 1.3256 0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1754 1.2232 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 2.3795 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9263 2.4043 -2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 3.5548 -2.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2797 1.2318 -2.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5822 0.0876 -2.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 -1.0546 -3.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5109 0.0962 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 -1.1946 -1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2590 -2.1472 -2.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7411 -1.3594 -0.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 -2.7212 -0.7903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4026 -3.4053 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2341 -2.6430 -1.1534 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2965 -1.7180 -2.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6162 -2.0987 -3.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3637 -1.2179 -4.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 -1.7346 -5.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 0.0607 -4.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 0.5178 -3.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8502 1.8178 -3.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7147 -0.3887 -2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 -0.0364 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8552 -0.8619 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 1.1943 -1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2093 1.4001 0.0117 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3381 2.1266 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2026 2.4353 -0.3428 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8997 2.2209 -1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3757 2.9465 -2.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8695 2.8210 -3.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3451 3.5474 -5.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9052 1.9552 -4.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4738 1.2038 -3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4946 0.3690 -3.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9305 1.3628 -1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5735 0.6185 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5592 -0.1257 -1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2258 0.6184 0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9880 -0.1902 1.4793 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1264 -1.2528 2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7893 0.5666 2.4720 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5454 -0.3776 3.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7809 -0.8222 2.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5096 -1.7745 3.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7246 -2.2179 2.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0581 -2.2971 4.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8257 -1.8812 5.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4607 -2.4628 6.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0900 -0.9019 4.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8718 -0.4112 5.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4884 -0.8803 6.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0040 0.5396 4.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0282 -0.5742 -2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6938 -1.5789 -4.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9603 -2.4084 -2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8641 -1.5255 -4.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6942 -2.4479 -4.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4048 -1.4985 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9080 -1.4472 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8074 -1.4234 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8452 -3.5707 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7856 -2.8869 3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3499 -3.4397 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5427 -0.9237 3.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2852 -0.9109 3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5478 0.9043 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1496 4.4579 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9197 4.6542 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 3.6700 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 -0.1562 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 2.2583 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 1.2818 3.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 0.5247 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 0.8103 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 2.4028 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 3.3334 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4569 4.4478 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0974 1.2294 -3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -1.1109 -3.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7675 -3.3260 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0650 -2.7242 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 -3.5303 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0934 -4.3789 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 -3.6510 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 -2.4319 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 -3.1383 -3.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5563 -1.1858 -6.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5936 0.7886 -5.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 2.3173 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5064 0.5071 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0020 3.0896 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5050 1.4536 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9751 2.3001 2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 2.5126 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6951 3.4373 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5509 3.6200 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6110 3.2409 -5.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3268 1.8236 -5.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1302 -0.2428 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7871 -0.7500 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6841 -1.9520 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7865 -1.9711 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1735 -0.9184 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2029 1.2982 3.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6116 1.1793 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1298 -0.4038 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5611 -1.7077 3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6004 -3.0581 5.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7016 -2.3743 6.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8145 1.3542 5.1641 H 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
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
49 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
55 57 1 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
60 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 2 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 79 2 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
80 82 1 0 0 0 0
9 2 1 0 0 0 0
23 16 1 0 0 0 0
37 30 1 0 0 0 0
51 44 1 0 0 0 0
65 58 1 0 0 0 0
79 72 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
1 85 1 0 0 0 0
3 86 1 0 0 0 0
5 87 1 0 0 0 0
6 88 1 0 0 0 0
8 89 1 0 0 0 0
13 90 1 6 0 0 0
14 91 1 0 0 0 0
14 92 1 0 0 0 0
14 93 1 0 0 0 0
15 94 1 0 0 0 0
15 95 1 0 0 0 0
17 96 1 0 0 0 0
19 97 1 0 0 0 0
20 98 1 0 0 0 0
22 99 1 0 0 0 0
27100 1 6 0 0 0
28101 1 0 0 0 0
28102 1 0 0 0 0
28103 1 0 0 0 0
29104 1 0 0 0 0
29105 1 0 0 0 0
31106 1 0 0 0 0
33107 1 0 0 0 0
34108 1 0 0 0 0
36109 1 0 0 0 0
41110 1 6 0 0 0
42111 1 0 0 0 0
42112 1 0 0 0 0
42113 1 0 0 0 0
43114 1 0 0 0 0
43115 1 0 0 0 0
45116 1 0 0 0 0
47117 1 0 0 0 0
48118 1 0 0 0 0
50119 1 0 0 0 0
55120 1 1 0 0 0
56121 1 0 0 0 0
56122 1 0 0 0 0
56123 1 0 0 0 0
57124 1 0 0 0 0
57125 1 0 0 0 0
59126 1 0 0 0 0
61127 1 0 0 0 0
62128 1 0 0 0 0
64129 1 0 0 0 0
69130 1 6 0 0 0
70131 1 0 0 0 0
70132 1 0 0 0 0
70133 1 0 0 0 0
71134 1 0 0 0 0
71135 1 0 0 0 0
73136 1 0 0 0 0
75137 1 0 0 0 0
76138 1 0 0 0 0
78139 1 0 0 0 0
82140 1 0 0 0 0
M END
3D MOL for NP0005737 (W1278-C)
RDKit 3D
140145 0 0 0 0 0 0 0 0999 V2000
7.5627 -1.5144 -3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8866 -1.4910 -2.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9835 -1.5075 -3.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2567 -1.5093 -2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3650 -1.5271 -3.7854 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4279 -1.4949 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3368 -1.4783 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5948 -1.4631 0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0529 -1.4757 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8754 -1.4806 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7090 -1.4728 -0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8105 -1.5002 1.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5973 -1.5230 1.7539 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3997 -2.9510 2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4271 -0.6050 2.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4716 0.8374 2.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6840 1.4825 2.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8507 2.8425 2.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0787 3.4548 3.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7977 3.5834 2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5690 2.9840 2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.8481 1.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4230 1.6180 2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 1.0226 2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 -0.2384 2.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9761 1.6932 1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8066 0.8996 1.3685 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8626 1.2678 2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 1.3256 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 1.2232 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 2.3795 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9263 2.4043 -2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 3.5548 -2.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2797 1.2318 -2.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5822 0.0876 -2.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 -1.0546 -3.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5109 0.0962 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 -1.1946 -1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2590 -2.1472 -2.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7411 -1.3594 -0.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 -2.7212 -0.7903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4026 -3.4053 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2341 -2.6430 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2965 -1.7180 -2.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6162 -2.0987 -3.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3637 -1.2179 -4.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 -1.7346 -5.5921 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 0.0607 -4.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4635 0.5178 -3.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8502 1.8178 -3.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7147 -0.3887 -2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 -0.0364 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8552 -0.8619 -0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 1.1943 -1.0412 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2093 1.4001 0.0117 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3381 2.1266 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2026 2.4353 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8997 2.2209 -1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3757 2.9465 -2.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8695 2.8210 -3.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3451 3.5474 -5.0790 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9052 1.9552 -4.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4738 1.2038 -3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4946 0.3690 -3.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9305 1.3628 -1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5735 0.6185 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5592 -0.1257 -1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2258 0.6184 0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9880 -0.1902 1.4793 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1264 -1.2528 2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7893 0.5666 2.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5454 -0.3776 3.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7809 -0.8222 2.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5096 -1.7745 3.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7246 -2.2179 2.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0581 -2.2971 4.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
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78139 1 0
82140 1 0
M END
3D SDF for NP0005737 (W1278-C)
Mrv1652307012118043D
140145 0 0 0 0 999 V2000
7.5627 -1.5144 -3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
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76138 1 0 0 0 0
78139 1 0 0 0 0
82140 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005737
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C58H58O24/c1-24-7-35(59)18-41(65)47(24)54(73)78-26(3)9-31-14-37(61)20-43(67)49(31)56(75)80-28(5)11-33-16-39(63)22-45(69)51(33)58(77)82-29(6)12-34-17-40(64)23-46(70)52(34)57(76)81-27(4)10-32-15-38(62)21-44(68)50(32)55(74)79-25(2)8-30-13-36(60)19-42(66)48(30)53(71)72/h7,13-23,25-29,59-70H,8-12H2,1-6H3,(H,71,72)/t25-,26-,27-,28-,29-/m0/s1
> <INCHI_KEY>
UDOCIEPBNPBPSE-ZIUUJSQJSA-N
> <FORMULA>
C58H58O24
> <MOLECULAR_WEIGHT>
1139.078
> <EXACT_MASS>
1138.331802748
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
112.35770667803538
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyloxy)propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoic acid
> <ALOGPS_LOGP>
4.91
> <JCHEM_LOGP>
14.567397808333332
> <ALOGPS_LOGS>
-5.35
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.40479917459828
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.919641150921519
> <JCHEM_PKA_STRONGEST_BASIC>
-4.002782466016606
> <JCHEM_POLAR_SURFACE_AREA>
411.56000000000006
> <JCHEM_REFRACTIVITY>
291.1847
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.11e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyloxy)propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005737 (W1278-C)
RDKit 3D
140145 0 0 0 0 0 0 0 0999 V2000
7.5627 -1.5144 -3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8866 -1.4910 -2.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9835 -1.5075 -3.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2567 -1.5093 -2.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3650 -1.5271 -3.7854 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4279 -1.4949 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3368 -1.4783 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5948 -1.4631 0.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0529 -1.4757 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8754 -1.4806 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7090 -1.4728 -0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8105 -1.5002 1.0401 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5973 -1.5230 1.7539 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3997 -2.9510 2.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4271 -0.6050 2.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4716 0.8374 2.7007 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6840 1.4825 2.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8507 2.8425 2.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0787 3.4548 3.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7977 3.5834 2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5690 2.9840 2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5993 3.8481 1.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4230 1.6180 2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1178 1.0226 2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9488 -0.2384 2.1377 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9761 1.6932 1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8066 0.8996 1.3685 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8626 1.2678 2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2009 1.3256 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 1.2232 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 2.3795 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9263 2.4043 -2.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 3.5548 -2.5343 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2797 1.2318 -2.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5822 0.0876 -2.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 -1.0546 -3.2850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5109 0.0962 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8641 -1.1946 -1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2590 -2.1472 -2.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.2636 -2.7212 -0.7903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4026 -3.4053 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2341 -2.6430 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4738 1.2038 -3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4946 0.3690 -3.3615 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9305 1.3628 -1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5735 0.6185 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5592 -0.1257 -1.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2258 0.6184 0.5686 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9880 -0.1902 1.4793 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1264 -1.2528 2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7893 0.5666 2.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5454 -0.3776 3.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7809 -0.8222 2.7921 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5096 -1.7745 3.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.7246 -2.2179 2.9361 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.0581 -2.2971 4.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8257 -1.8812 5.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4607 -2.4628 6.3659 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0900 -0.9019 4.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8718 -0.4112 5.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4884 -0.8803 6.2242 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0040 0.5396 4.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0282 -0.5742 -2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6938 -1.5789 -4.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9603 -2.4084 -2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8641 -1.5255 -4.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6942 -2.4479 -4.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4048 -1.4985 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9080 -1.4472 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8074 -1.4234 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8452 -3.5707 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7856 -2.8869 3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3499 -3.4397 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5427 -0.9237 3.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2852 -0.9109 3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5478 0.9043 3.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1496 4.4579 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9197 4.6542 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 3.6700 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9498 -0.1562 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4121 2.2583 2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 1.2818 3.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 0.5247 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2687 0.8103 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 2.4028 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 3.3334 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4569 4.4478 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0974 1.2294 -3.6297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -1.1109 -3.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7675 -3.3260 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0650 -2.7242 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 -3.5303 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0934 -4.3789 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 -3.6510 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7624 -2.4319 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 -3.1383 -3.5585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5563 -1.1858 -6.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5936 0.7886 -5.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3022 2.3173 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0020 3.0896 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5050 1.4536 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9667 2.5126 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6951 3.4373 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6110 3.2409 -5.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3268 1.8236 -5.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1302 -0.2428 -3.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7871 -0.7500 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6841 -1.9520 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7865 -1.9711 1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1735 -0.9184 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2029 1.2982 3.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6116 1.1793 1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1298 -0.4038 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5611 -1.7077 3.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6004 -3.0581 5.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7016 -2.3743 6.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8145 1.3542 5.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 6 2 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
18 20 2 0
20 21 1 0
21 22 1 0
21 23 2 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 1 0
32 34 2 0
34 35 1 0
35 36 1 0
35 37 2 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
41 43 1 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
46 48 2 0
48 49 1 0
49 50 1 0
49 51 2 0
51 52 1 0
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52 54 1 0
54 55 1 0
55 56 1 0
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63 65 2 0
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72 73 2 0
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79 72 1 0
1 83 1 0
1 84 1 0
1 85 1 0
3 86 1 0
5 87 1 0
6 88 1 0
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13 90 1 6
14 91 1 0
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14 93 1 0
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19 97 1 0
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22 99 1 0
27100 1 6
28101 1 0
28102 1 0
28103 1 0
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29105 1 0
31106 1 0
33107 1 0
34108 1 0
36109 1 0
41110 1 6
42111 1 0
42112 1 0
42113 1 0
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43115 1 0
45116 1 0
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48118 1 0
50119 1 0
55120 1 1
56121 1 0
56122 1 0
56123 1 0
57124 1 0
57125 1 0
59126 1 0
61127 1 0
62128 1 0
64129 1 0
69130 1 6
70131 1 0
70132 1 0
70133 1 0
71134 1 0
71135 1 0
73136 1 0
75137 1 0
76138 1 0
78139 1 0
82140 1 0
M END
PDB for NP0005737 (W1278-C)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 7.563 -1.514 -3.184 0.00 0.00 C+0 HETATM 2 C UNK 0 8.887 -1.491 -2.525 0.00 0.00 C+0 HETATM 3 C UNK 0 9.983 -1.508 -3.399 0.00 0.00 C+0 HETATM 4 C UNK 0 11.257 -1.509 -2.902 0.00 0.00 C+0 HETATM 5 O UNK 0 12.365 -1.527 -3.785 0.00 0.00 O+0 HETATM 6 C UNK 0 11.428 -1.495 -1.559 0.00 0.00 C+0 HETATM 7 C UNK 0 10.337 -1.478 -0.669 0.00 0.00 C+0 HETATM 8 O UNK 0 10.595 -1.463 0.678 0.00 0.00 O+0 HETATM 9 C UNK 0 9.053 -1.476 -1.145 0.00 0.00 C+0 HETATM 10 C UNK 0 7.875 -1.481 -0.311 0.00 0.00 C+0 HETATM 11 O UNK 0 6.709 -1.473 -0.892 0.00 0.00 O+0 HETATM 12 O UNK 0 7.811 -1.500 1.040 0.00 0.00 O+0 HETATM 13 C UNK 0 6.597 -1.523 1.754 0.00 0.00 C+0 HETATM 14 C UNK 0 6.400 -2.951 2.339 0.00 0.00 C+0 HETATM 15 C UNK 0 6.427 -0.605 2.882 0.00 0.00 C+0 HETATM 16 C UNK 0 6.472 0.837 2.701 0.00 0.00 C+0 HETATM 17 C UNK 0 7.684 1.482 2.976 0.00 0.00 C+0 HETATM 18 C UNK 0 7.851 2.842 2.847 0.00 0.00 C+0 HETATM 19 O UNK 0 9.079 3.455 3.134 0.00 0.00 O+0 HETATM 20 C UNK 0 6.798 3.583 2.435 0.00 0.00 C+0 HETATM 21 C UNK 0 5.569 2.984 2.148 0.00 0.00 C+0 HETATM 22 O UNK 0 4.599 3.848 1.741 0.00 0.00 O+0 HETATM 23 C UNK 0 5.423 1.618 2.286 0.00 0.00 C+0 HETATM 24 C UNK 0 4.118 1.023 2.019 0.00 0.00 C+0 HETATM 25 O UNK 0 3.949 -0.238 2.138 0.00 0.00 O+0 HETATM 26 O UNK 0 2.976 1.693 1.628 0.00 0.00 O+0 HETATM 27 C UNK 0 1.807 0.900 1.369 0.00 0.00 C+0 HETATM 28 C UNK 0 0.863 1.268 2.527 0.00 0.00 C+0 HETATM 29 C UNK 0 1.201 1.326 0.047 0.00 0.00 C+0 HETATM 30 C UNK 0 2.175 1.223 -1.033 0.00 0.00 C+0 HETATM 31 C UNK 0 2.909 2.380 -1.346 0.00 0.00 C+0 HETATM 32 C UNK 0 3.926 2.404 -2.241 0.00 0.00 C+0 HETATM 33 O UNK 0 4.641 3.555 -2.534 0.00 0.00 O+0 HETATM 34 C UNK 0 4.280 1.232 -2.900 0.00 0.00 C+0 HETATM 35 C UNK 0 3.582 0.088 -2.620 0.00 0.00 C+0 HETATM 36 O UNK 0 3.950 -1.055 -3.285 0.00 0.00 O+0 HETATM 37 C UNK 0 2.511 0.096 -1.668 0.00 0.00 C+0 HETATM 38 C UNK 0 1.864 -1.195 -1.553 0.00 0.00 C+0 HETATM 39 O UNK 0 2.259 -2.147 -2.231 0.00 0.00 O+0 HETATM 40 O UNK 0 0.741 -1.359 -0.650 0.00 0.00 O+0 HETATM 41 C UNK 0 0.264 -2.721 -0.790 0.00 0.00 C+0 HETATM 42 C UNK 0 0.403 -3.405 0.565 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.234 -2.643 -1.153 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.297 -1.718 -2.304 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.616 -2.099 -3.468 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.364 -1.218 -4.488 0.00 0.00 C+0 HETATM 47 O UNK 0 0.322 -1.735 -5.592 0.00 0.00 O+0 HETATM 48 C UNK 0 -0.769 0.061 -4.400 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.464 0.518 -3.258 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.850 1.818 -3.210 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.715 -0.389 -2.242 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.616 -0.036 -1.135 0.00 0.00 C+0 HETATM 53 O UNK 0 -2.855 -0.862 -0.218 0.00 0.00 O+0 HETATM 54 O UNK 0 -3.256 1.194 -1.041 0.00 0.00 O+0 HETATM 55 C UNK 0 -4.209 1.400 0.012 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.338 2.127 1.142 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.203 2.435 -0.343 0.00 0.00 C+0 HETATM 58 C UNK 0 -5.900 2.221 -1.632 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.376 2.946 -2.734 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.870 2.821 -3.991 0.00 0.00 C+0 HETATM 61 O UNK 0 -5.345 3.547 -5.079 0.00 0.00 O+0 HETATM 62 C UNK 0 -6.905 1.955 -4.168 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.474 1.204 -3.117 0.00 0.00 C+0 HETATM 64 O UNK 0 -8.495 0.369 -3.361 0.00 0.00 O+0 HETATM 65 C UNK 0 -6.931 1.363 -1.802 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.574 0.619 -0.775 0.00 0.00 C+0 HETATM 67 O UNK 0 -8.559 -0.126 -1.045 0.00 0.00 O+0 HETATM 68 O UNK 0 -7.226 0.618 0.569 0.00 0.00 O+0 HETATM 69 C UNK 0 -7.988 -0.190 1.479 0.00 0.00 C+0 HETATM 70 C UNK 0 -7.126 -1.253 2.043 0.00 0.00 C+0 HETATM 71 C UNK 0 -8.789 0.567 2.472 0.00 0.00 C+0 HETATM 72 C UNK 0 -9.545 -0.378 3.329 0.00 0.00 C+0 HETATM 73 C UNK 0 -10.781 -0.822 2.792 0.00 0.00 C+0 HETATM 74 C UNK 0 -11.510 -1.775 3.455 0.00 0.00 C+0 HETATM 75 O UNK 0 -12.725 -2.218 2.936 0.00 0.00 O+0 HETATM 76 C UNK 0 -11.058 -2.297 4.624 0.00 0.00 C+0 HETATM 77 C UNK 0 -9.826 -1.881 5.201 0.00 0.00 C+0 HETATM 78 O UNK 0 -9.461 -2.463 6.366 0.00 0.00 O+0 HETATM 79 C UNK 0 -9.090 -0.902 4.510 0.00 0.00 C+0 HETATM 80 C UNK 0 -7.872 -0.411 5.091 0.00 0.00 C+0 HETATM 81 O UNK 0 -7.488 -0.880 6.224 0.00 0.00 O+0 HETATM 82 O UNK 0 -7.004 0.540 4.603 0.00 0.00 O+0 HETATM 83 H UNK 0 7.028 -0.574 -2.970 0.00 0.00 H+0 HETATM 84 H UNK 0 7.694 -1.579 -4.312 0.00 0.00 H+0 HETATM 85 H UNK 0 6.960 -2.408 -2.896 0.00 0.00 H+0 HETATM 86 H UNK 0 9.864 -1.526 -4.484 0.00 0.00 H+0 HETATM 87 H UNK 0 12.694 -2.448 -4.050 0.00 0.00 H+0 HETATM 88 H UNK 0 12.405 -1.498 -1.129 0.00 0.00 H+0 HETATM 89 H UNK 0 9.908 -1.447 1.381 0.00 0.00 H+0 HETATM 90 H UNK 0 5.807 -1.423 0.992 0.00 0.00 H+0 HETATM 91 H UNK 0 5.845 -3.571 1.608 0.00 0.00 H+0 HETATM 92 H UNK 0 5.786 -2.887 3.260 0.00 0.00 H+0 HETATM 93 H UNK 0 7.350 -3.440 2.537 0.00 0.00 H+0 HETATM 94 H UNK 0 5.543 -0.924 3.534 0.00 0.00 H+0 HETATM 95 H UNK 0 7.285 -0.911 3.625 0.00 0.00 H+0 HETATM 96 H UNK 0 8.548 0.904 3.310 0.00 0.00 H+0 HETATM 97 H UNK 0 9.150 4.458 3.022 0.00 0.00 H+0 HETATM 98 H UNK 0 6.920 4.654 2.331 0.00 0.00 H+0 HETATM 99 H UNK 0 3.696 3.670 1.494 0.00 0.00 H+0 HETATM 100 H UNK 0 1.950 -0.156 1.425 0.00 0.00 H+0 HETATM 101 H UNK 0 0.412 2.258 2.395 0.00 0.00 H+0 HETATM 102 H UNK 0 1.424 1.282 3.495 0.00 0.00 H+0 HETATM 103 H UNK 0 0.056 0.525 2.618 0.00 0.00 H+0 HETATM 104 H UNK 0 0.269 0.810 -0.209 0.00 0.00 H+0 HETATM 105 H UNK 0 0.899 2.403 0.181 0.00 0.00 H+0 HETATM 106 H UNK 0 2.658 3.333 -0.852 0.00 0.00 H+0 HETATM 107 H UNK 0 4.457 4.448 -2.116 0.00 0.00 H+0 HETATM 108 H UNK 0 5.097 1.229 -3.630 0.00 0.00 H+0 HETATM 109 H UNK 0 4.691 -1.111 -3.953 0.00 0.00 H+0 HETATM 110 H UNK 0 0.768 -3.326 -1.518 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.065 -2.724 1.332 0.00 0.00 H+0 HETATM 112 H UNK 0 1.456 -3.530 0.863 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.093 -4.379 0.595 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.551 -3.651 -1.565 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.762 -2.432 -0.250 0.00 0.00 H+0 HETATM 116 H UNK 0 -0.283 -3.138 -3.559 0.00 0.00 H+0 HETATM 117 H UNK 0 0.556 -1.186 -6.386 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.594 0.789 -5.192 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.302 2.317 -2.531 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.506 0.507 0.507 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.002 3.090 0.727 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.505 1.454 1.403 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.975 2.300 2.005 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.967 2.513 0.491 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.695 3.437 -0.378 0.00 0.00 H+0 HETATM 126 H UNK 0 -4.551 3.620 -2.544 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.611 3.241 -5.673 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.327 1.824 -5.159 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.130 -0.243 -3.085 0.00 0.00 H+0 HETATM 130 H UNK 0 -8.787 -0.750 0.858 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.684 -1.952 2.725 0.00 0.00 H+0 HETATM 132 H UNK 0 -6.787 -1.971 1.216 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.173 -0.918 2.501 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.203 1.298 3.031 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.612 1.179 1.939 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.130 -0.404 1.871 0.00 0.00 H+0 HETATM 137 H UNK 0 -13.561 -1.708 3.225 0.00 0.00 H+0 HETATM 138 H UNK 0 -11.600 -3.058 5.194 0.00 0.00 H+0 HETATM 139 H UNK 0 -8.702 -2.374 6.930 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.814 1.354 5.164 0.00 0.00 H+0 CONECT 1 2 83 84 85 CONECT 2 1 3 9 CONECT 3 2 4 86 CONECT 4 3 5 6 CONECT 5 4 87 CONECT 6 4 7 88 CONECT 7 6 8 9 CONECT 8 7 89 CONECT 9 7 10 2 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 15 90 CONECT 14 13 91 92 93 CONECT 15 13 16 94 95 CONECT 16 15 17 23 CONECT 17 16 18 96 CONECT 18 17 19 20 CONECT 19 18 97 CONECT 20 18 21 98 CONECT 21 20 22 23 CONECT 22 21 99 CONECT 23 21 24 16 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 29 100 CONECT 28 27 101 102 103 CONECT 29 27 30 104 105 CONECT 30 29 31 37 CONECT 31 30 32 106 CONECT 32 31 33 34 CONECT 33 32 107 CONECT 34 32 35 108 CONECT 35 34 36 37 CONECT 36 35 109 CONECT 37 35 38 30 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 43 110 CONECT 42 41 111 112 113 CONECT 43 41 44 114 115 CONECT 44 43 45 51 CONECT 45 44 46 116 CONECT 46 45 47 48 CONECT 47 46 117 CONECT 48 46 49 118 CONECT 49 48 50 51 CONECT 50 49 119 CONECT 51 49 52 44 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 57 120 CONECT 56 55 121 122 123 CONECT 57 55 58 124 125 CONECT 58 57 59 65 CONECT 59 58 60 126 CONECT 60 59 61 62 CONECT 61 60 127 CONECT 62 60 63 128 CONECT 63 62 64 65 CONECT 64 63 129 CONECT 65 63 66 58 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 70 71 130 CONECT 70 69 131 132 133 CONECT 71 69 72 134 135 CONECT 72 71 73 79 CONECT 73 72 74 136 CONECT 74 73 75 76 CONECT 75 74 137 CONECT 76 74 77 138 CONECT 77 76 78 79 CONECT 78 77 139 CONECT 79 77 80 72 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 140 CONECT 83 1 CONECT 84 1 CONECT 85 1 CONECT 86 3 CONECT 87 5 CONECT 88 6 CONECT 89 8 CONECT 90 13 CONECT 91 14 CONECT 92 14 CONECT 93 14 CONECT 94 15 CONECT 95 15 CONECT 96 17 CONECT 97 19 CONECT 98 20 CONECT 99 22 CONECT 100 27 CONECT 101 28 CONECT 102 28 CONECT 103 28 CONECT 104 29 CONECT 105 29 CONECT 106 31 CONECT 107 33 CONECT 108 34 CONECT 109 36 CONECT 110 41 CONECT 111 42 CONECT 112 42 CONECT 113 42 CONECT 114 43 CONECT 115 43 CONECT 116 45 CONECT 117 47 CONECT 118 48 CONECT 119 50 CONECT 120 55 CONECT 121 56 CONECT 122 56 CONECT 123 56 CONECT 124 57 CONECT 125 57 CONECT 126 59 CONECT 127 61 CONECT 128 62 CONECT 129 64 CONECT 130 69 CONECT 131 70 CONECT 132 70 CONECT 133 70 CONECT 134 71 CONECT 135 71 CONECT 136 73 CONECT 137 75 CONECT 138 76 CONECT 139 78 CONECT 140 82 MASTER 0 0 0 0 0 0 0 0 140 0 290 0 END SMILES for NP0005737 (W1278-C)[H]OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0005737 (W1278-C)InChI=1S/C58H58O24/c1-24-7-35(59)18-41(65)47(24)54(73)78-26(3)9-31-14-37(61)20-43(67)49(31)56(75)80-28(5)11-33-16-39(63)22-45(69)51(33)58(77)82-29(6)12-34-17-40(64)23-46(70)52(34)57(76)81-27(4)10-32-15-38(62)21-44(68)50(32)55(74)79-25(2)8-30-13-36(60)19-42(66)48(30)53(71)72/h7,13-23,25-29,59-70H,8-12H2,1-6H3,(H,71,72)/t25-,26-,27-,28-,29-/m0/s1 3D Structure for NP0005737 (W1278-C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C58H58O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1139.0780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1138.33180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyloxy)propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-(2,4-dihydroxy-6-methylbenzoyloxy)propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoyloxy}propyl]-4,6-dihydroxybenzoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H](CC1=CC(O)=CC(O)=C1C(O)=O)OC(=O)C1=C(O)C=C(O)C=C1C[C@H](C)OC(=O)C1=C(O)C=C(O)C=C1C[C@H](C)OC(=O)C1=C(O)C=C(O)C=C1C[C@H](C)OC(=O)C1=C(O)C=C(O)C=C1C[C@H](C)OC(=O)C1=C(O)C=C(O)C=C1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H58O24/c1-24-7-35(59)18-41(65)47(24)54(73)78-26(3)9-31-14-37(61)20-43(67)49(31)56(75)80-28(5)11-33-16-39(63)22-45(69)51(33)58(77)82-29(6)12-34-17-40(64)23-46(70)52(34)57(76)81-27(4)10-32-15-38(62)21-44(68)50(32)55(74)79-25(2)8-30-13-36(60)19-42(66)48(30)53(71)72/h7,13-23,25-29,59-70H,8-12H2,1-6H3,(H,71,72)/t25-,26-,27-,28-,29-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UDOCIEPBNPBPSE-ZIUUJSQJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Benzenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Benzene and substituted derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Benzoic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | p-Hydroxybenzoic acid alkyl esters | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic homomonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA010354 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78440256 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 102295500 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
