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Showing metabocard for Guajavin B (HMDB0039626)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-12 01:07:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:56:17 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0039626 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Guajavin B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Guajavin B belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Guajavin B is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, guajavin b has been detected, but not quantified in, fruits and guava. This could make guajavin b a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for HMDB0039626 (Guajavin B)
Mrv0541 09121201072D
88 99 0 0 0 0 999 V2000
2.2644 4.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9113 5.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7935 5.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0874 -1.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 -1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 -0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7935 0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 1.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 -0.5293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 -0.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0876 -0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0876 0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 0.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 -3.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -2.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 -2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 -2.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 -3.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 -3.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4994 -3.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 -2.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 -2.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 -3.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 -4.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 -4.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3233 -0.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7938 -1.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0291 -1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6174 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2644 -1.9408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0879 2.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7938 4.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 -0.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7350 -0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 2.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 3.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 3.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 3.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0876 3.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 4.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6759 4.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 5.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 0.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 2.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 0.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 1.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 -5.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6174 -5.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 -4.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 -3.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6171 -3.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9701 -3.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 -3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 -3.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2644 -1.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 -1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 -2.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3230 -1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -0.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4404 0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 1.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 -5.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4406 -5.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 -4.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6759 -4.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4991 3.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5583 -0.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 -1.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0874 -1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2641 -2.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0874 -2.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 47 1 0 0 0 0
2 3 1 0 0 0 0
2 50 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 19 2 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 33 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 65 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
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 72 1 0 0 0 0
36 42 1 0 0 0 0
37 45 1 0 0 0 0
38 39 1 0 0 0 0
38 58 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 60 1 0 0 0 0
41 42 1 0 0 0 0
41 53 2 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
43 55 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 56 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 83 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 75 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 77 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 80 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
67 81 1 0 0 0 0
68 69 2 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
69 87 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
74 86 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
76 84 1 0 0 0 0
77 78 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
M END
3D MOL for HMDB0039626 (Guajavin B)HMDB0039626
RDKit 3D
Guajavin B
126137 0 0 0 0 0 0 0 0999 V2000
-6.3764 2.5428 -0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1339 2.7399 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 1.5540 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2844 1.1095 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9790 -0.0849 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5975 -0.9310 -0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 -1.0951 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0784 -0.2469 1.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1298 -2.3886 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6933 -2.4810 2.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7295 -3.6521 3.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3174 -3.6454 4.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 -4.7624 2.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1953 -5.9696 3.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -4.7512 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0658 -5.9333 0.9798 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5680 -3.5302 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 -3.6509 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 -2.9626 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2467 -3.2523 -2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8695 -4.1862 -3.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3237 -4.4275 -4.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 -4.8603 -2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6490 -5.8106 -3.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5176 -4.6023 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6440 -5.2957 -1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9534 -2.0284 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7283 -2.5528 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 -0.8475 0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 0.5106 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8122 1.1497 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0218 2.5351 -0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 3.6562 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9009 3.7088 1.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4437 4.9161 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 6.0188 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9592 7.2246 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 8.1747 -1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3900 7.4350 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 8.6714 -1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3511 6.4233 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6675 6.6520 -1.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8808 5.2536 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8385 4.0554 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9539 4.2430 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4173 5.4500 0.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6397 3.0586 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 3.1939 1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 1.8402 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8416 0.6755 0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9934 1.7379 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2601 2.8713 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 2.7999 -1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 3.5317 -2.5372 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2519 1.4532 -2.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0489 0.5184 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4346 0.4194 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 -0.7757 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 -1.3963 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 -0.8846 -3.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 -2.5490 -1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7000 -3.1485 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 -2.5950 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 -1.4563 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4823 -0.9512 1.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9580 -3.3113 1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 -3.7074 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1744 -2.6353 2.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0131 -4.5143 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4750 -4.1894 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4508 -4.9909 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 -4.6753 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7869 -5.4767 1.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1803 -3.5280 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5176 -3.2135 0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2162 -2.7201 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5790 -1.5732 -0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8715 -3.0563 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4085 -4.3099 -0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8355 5.7223 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3702 4.4935 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5420 4.1221 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1594 4.9509 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3493 4.6531 1.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 6.1849 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1987 7.0129 2.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 6.5553 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7967 7.7466 1.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 1.7831 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 -0.4080 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6997 0.4579 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1397 -1.5835 2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7286 -2.8216 4.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6228 -5.9772 4.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 -6.1935 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -2.7874 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 -5.0696 -5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2760 -6.0054 -4.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0683 -5.9608 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3661 0.8933 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 0.9047 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8690 9.1002 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1140 9.4168 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 7.4971 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 5.5365 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4081 2.4644 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 0.7298 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4943 -0.4029 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6572 0.5774 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 -0.1368 -3.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 -2.9852 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 -1.2883 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 -2.7962 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 -4.2974 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3297 -4.3669 3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6095 -1.8570 2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 -5.6055 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1983 -5.8899 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5083 -6.3203 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2198 -3.8057 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5368 -1.2845 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 -2.3996 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 3.9514 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9519 3.9040 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0733 6.7170 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2289 8.3501 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 2 0
25 26 1 0
19 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
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33 34 2 0
33 35 1 0
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36 37 1 0
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39 40 1 0
39 41 1 0
41 42 1 0
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43 44 1 0
44 45 2 0
45 46 1 0
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47 48 1 0
47 49 2 0
49 50 1 0
49 51 1 0
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52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
64 65 1 0
63 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
72 74 2 0
74 75 1 0
74 76 1 0
76 77 1 0
76 78 2 0
69 79 1 0
36 80 1 0
80 81 1 0
81 82 2 0
82 83 1 0
83 84 1 0
83 85 2 0
85 86 1 0
85 87 1 0
87 88 1 0
82 2 1 0
30 4 1 0
56 31 1 0
64 58 1 0
78 70 1 0
87 80 2 0
17 9 1 0
25 18 1 0
43 35 1 0
52 44 1 0
79 62 1 0
57 51 1 0
4 89 1 0
5 90 1 0
5 91 1 0
10 92 1 0
12 93 1 0
14 94 1 0
16 95 1 0
20 96 1 0
22 97 1 0
24 98 1 0
26 99 1 0
30100 1 0
31101 1 0
38102 1 0
40103 1 0
42104 1 0
46105 1 0
48106 1 0
50107 1 0
56108 1 0
57109 1 0
60110 1 0
61111 1 0
65112 1 0
66113 1 0
66114 1 0
67115 1 0
68116 1 0
69117 1 0
71118 1 0
73119 1 0
75120 1 0
77121 1 0
78122 1 0
81123 1 0
84124 1 0
86125 1 0
88126 1 0
M END
3D SDF for HMDB0039626 (Guajavin B)
Mrv0541 09121201072D
88 99 0 0 0 0 999 V2000
2.2644 4.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9113 5.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7935 5.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0874 -1.5287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 -1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 -1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4994 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 -0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7935 0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 1.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 -0.5293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 -0.8231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0876 -0.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0876 0.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 0.7643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0286 -3.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -2.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 -2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 -2.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 -3.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 -3.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4994 -3.3523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 -2.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 -2.8816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 -3.4699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 -4.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 -4.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3233 -0.7055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 -1.1172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7938 -1.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0291 -1.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6174 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2644 -1.9408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0879 2.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7938 4.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4994 -0.6469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7350 -0.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4408 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 1.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 2.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2646 3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 3.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 3.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3818 3.8817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0876 3.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7933 4.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6759 4.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 5.3520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7350 0.1764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 0.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0879 2.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7348 2.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5586 0.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 -0.1178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 0.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 1.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 1.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2056 -5.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6174 -5.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 -4.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7935 -3.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6171 -3.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9701 -3.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 -3.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2050 -3.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2644 -1.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 -1.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 -2.2349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3230 -1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -0.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4404 0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 1.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 -5.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4406 -5.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9113 -4.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6759 -4.8814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4991 3.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5583 -0.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 -1.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0874 -1.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2641 -2.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0874 -2.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 47 1 0 0 0 0
2 3 1 0 0 0 0
2 50 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 19 2 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
8 9 2 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 33 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 65 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
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 72 1 0 0 0 0
36 42 1 0 0 0 0
37 45 1 0 0 0 0
38 39 1 0 0 0 0
38 58 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
40 60 1 0 0 0 0
41 42 1 0 0 0 0
41 53 2 0 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
43 55 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 56 1 0 0 0 0
47 48 2 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
49 83 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
55 56 1 0 0 0 0
57 58 2 0 0 0 0
58 59 1 0 0 0 0
59 60 2 0 0 0 0
59 75 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
61 77 2 0 0 0 0
63 64 1 0 0 0 0
64 65 2 0 0 0 0
64 80 1 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
67 68 1 0 0 0 0
67 81 1 0 0 0 0
68 69 2 0 0 0 0
68 73 1 0 0 0 0
69 70 1 0 0 0 0
69 87 1 0 0 0 0
71 72 2 0 0 0 0
72 73 1 0 0 0 0
73 74 2 0 0 0 0
74 75 1 0 0 0 0
74 86 1 0 0 0 0
75 76 2 0 0 0 0
76 77 1 0 0 0 0
76 84 1 0 0 0 0
77 78 1 0 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
85 86 1 0 0 0 0
86 87 2 0 0 0 0
87 88 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0039626
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1CC2=C(O)C(C3C4OC(=O)C5=C3C(O)=C(O)C(O)=C5C3=C5C(=C(O)C(O)=C3O)C3=CC(=C(O)C(O)=C3O)C(=O)OC3COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)OC3C4OC5=O)=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C56H38O32/c57-15-7-21-10(4-20(62)48(84-21)9-1-16(58)36(66)17(59)2-9)33(63)26(15)30-29-32-28(43(73)47(77)44(29)74)27-31-23(41(71)46(76)42(27)72)11-3-14(35(65)45(75)34(11)64)54(80)85-22-8-83-52(78)12-5-18(60)37(67)39(69)24(12)25-13(6-19(61)38(68)40(25)70)53(79)86-49(22)51(88-55(31)81)50(30)87-56(32)82/h1-3,5-7,20,22,30,48-51,57-77H,4,8H2
> <INCHI_KEY>
TVSNZNUKUFVIQS-UHFFFAOYSA-N
> <FORMULA>
C56H38O32
> <MOLECULAR_WEIGHT>
1222.8817
> <EXACT_MASS>
1222.13461912
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
109.53972421173455
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7,8,9,12,13,14,24,25,26,29,30,31,34,35,36-pentadecahydroxy-45-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3,18,21,40,42-pentaoxanonacyclo[26.13.3.1²³,²⁷.1³⁷,⁴¹.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0³²,⁴⁴.0³³,³⁸]hexatetraconta-5(10),6,8,11,13,15,23,25,27(46),28,30,32(44),33,35,37-pentadecaene-4,17,22,39,43-pentone
> <ALOGPS_LOGP>
3.33
> <JCHEM_LOGP>
4.612002402666667
> <ALOGPS_LOGS>
-2.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.631925913567108
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.217437396984502
> <JCHEM_PKA_STRONGEST_BASIC>
-4.346640962147355
> <JCHEM_POLAR_SURFACE_AREA>
565.5600000000002
> <JCHEM_REFRACTIVITY>
285.96819999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.30e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,24,25,26,29,30,31,34,35,36-pentadecahydroxy-45-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3,18,21,40,42-pentaoxanonacyclo[26.13.3.1²³,²⁷.1³⁷,⁴¹.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0³²,⁴⁴.0³³,³⁸]hexatetraconta-5(10),6,8,11,13,15,23,25,27(46),28,30,32(44),33,35,37-pentadecaene-4,17,22,39,43-pentone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0039626 (Guajavin B)HMDB0039626
RDKit 3D
Guajavin B
126137 0 0 0 0 0 0 0 0999 V2000
-6.3764 2.5428 -0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1339 2.7399 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3999 1.5540 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2844 1.1095 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9790 -0.0849 -1.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5975 -0.9310 -0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 -1.0951 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0784 -0.2469 1.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1298 -2.3886 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6933 -2.4810 2.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7295 -3.6521 3.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3174 -3.6454 4.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 -4.7624 2.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1953 -5.9696 3.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 -4.7512 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0658 -5.9333 0.9798 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5680 -3.5302 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9049 -3.6509 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7560 -2.9626 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2467 -3.2523 -2.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8695 -4.1862 -3.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3237 -4.4275 -4.3584 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9952 -4.8603 -2.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6490 -5.8106 -3.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5176 -4.6023 -1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6440 -5.2957 -1.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9534 -2.0284 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7283 -2.5528 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 -0.8475 0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 0.5106 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8122 1.1497 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0218 2.5351 -0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 3.6562 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9009 3.7088 1.9390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4437 4.9161 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3508 6.0188 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9592 7.2246 -0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 8.1747 -1.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3900 7.4350 -1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7546 8.6714 -1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3511 6.4233 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6675 6.6520 -1.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8808 5.2536 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8385 4.0554 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9539 4.2430 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4173 5.4500 0.5501 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6397 3.0586 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 3.1939 1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 1.8402 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8416 0.6755 0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9934 1.7379 -0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2601 2.8713 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 2.7999 -1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 3.5317 -2.5372 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2519 1.4532 -2.3773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0489 0.5184 -1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4346 0.4194 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1817 -0.7757 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9853 -1.3963 -1.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 -0.8846 -3.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 -2.5490 -1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7000 -3.1485 -0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 -2.5950 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2171 -1.4563 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4823 -0.9512 1.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9580 -3.3113 1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 -3.7074 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1744 -2.6353 2.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0131 -4.5143 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4750 -4.1894 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4508 -4.9909 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7949 -4.6753 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7869 -5.4767 1.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1803 -3.5280 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5176 -3.2135 0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2162 -2.7201 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5790 -1.5732 -0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8715 -3.0563 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4085 -4.3099 -0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8355 5.7223 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3702 4.4935 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5420 4.1221 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1594 4.9509 0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3493 4.6531 1.5733 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 6.1849 1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1987 7.0129 2.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 6.5553 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7967 7.7466 1.0567 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 1.7831 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1915 -0.4080 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6997 0.4579 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1397 -1.5835 2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7286 -2.8216 4.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6228 -5.9772 4.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 -6.1935 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -2.7874 -2.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 -5.0696 -5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2760 -6.0054 -4.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0683 -5.9608 -1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3661 0.8933 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1302 0.9047 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8690 9.1002 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1140 9.4168 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 7.4971 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2501 5.5365 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4081 2.4644 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 0.7298 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4943 -0.4029 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6572 0.5774 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 -0.1368 -3.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 -2.9852 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 -1.2883 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 -2.7962 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 -4.2974 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3297 -4.3669 3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6095 -1.8570 2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9534 -5.6055 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1983 -5.8899 1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5083 -6.3203 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2198 -3.8057 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5368 -1.2845 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 -2.3996 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9959 3.9514 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9519 3.9040 1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0733 6.7170 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2289 8.3501 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
21 23 1 0
23 24 1 0
23 25 2 0
25 26 1 0
19 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 2 0
33 35 1 0
35 36 2 0
36 37 1 0
37 38 1 0
37 39 2 0
39 40 1 0
39 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
45 47 1 0
47 48 1 0
47 49 2 0
49 50 1 0
49 51 1 0
51 52 2 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 2 0
62 63 1 0
63 64 2 0
64 65 1 0
63 66 1 0
66 67 1 0
67 68 1 0
67 69 1 0
69 70 1 0
70 71 2 0
71 72 1 0
72 73 1 0
72 74 2 0
74 75 1 0
74 76 1 0
76 77 1 0
76 78 2 0
69 79 1 0
36 80 1 0
80 81 1 0
81 82 2 0
82 83 1 0
83 84 1 0
83 85 2 0
85 86 1 0
85 87 1 0
87 88 1 0
82 2 1 0
30 4 1 0
56 31 1 0
64 58 1 0
78 70 1 0
87 80 2 0
17 9 1 0
25 18 1 0
43 35 1 0
52 44 1 0
79 62 1 0
57 51 1 0
4 89 1 0
5 90 1 0
5 91 1 0
10 92 1 0
12 93 1 0
14 94 1 0
16 95 1 0
20 96 1 0
22 97 1 0
24 98 1 0
26 99 1 0
30100 1 0
31101 1 0
38102 1 0
40103 1 0
42104 1 0
46105 1 0
48106 1 0
50107 1 0
56108 1 0
57109 1 0
60110 1 0
61111 1 0
65112 1 0
66113 1 0
66114 1 0
67115 1 0
68116 1 0
69117 1 0
71118 1 0
73119 1 0
75120 1 0
77121 1 0
78122 1 0
81123 1 0
84124 1 0
86125 1 0
88126 1 0
M END
PDB for HMDB0039626 (Guajavin B)HEADER PROTEIN 12-SEP-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-12 0 HETATM 1 C UNK 0 4.227 8.783 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 5.434 9.661 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 5.215 11.198 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 9.496 -2.854 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 8.069 -3.403 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.752 -2.744 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.324 -3.403 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.666 -2.085 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.238 -1.427 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.348 0.109 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 4.446 1.098 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 4.446 2.525 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 7.081 -0.988 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 7.520 -1.536 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 5.764 -1.098 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.764 0.439 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 6.971 1.427 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 9.387 -5.709 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 8.069 -4.940 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.752 -5.599 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.324 -4.940 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 4.336 -6.038 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 4.995 -7.465 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 2.799 -6.258 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 1.701 -5.489 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.165 -5.379 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.823 -6.477 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.933 -7.904 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 0.165 -9.002 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 0.603 -1.317 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 1.921 -2.085 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 1.482 -3.403 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -0.054 -3.733 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.152 -2.634 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.360 -3.623 0.000 0.00 0.00 O+0 HETATM 36 O UNK 0 -2.031 4.172 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 1.482 8.343 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 -2.799 -1.208 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.372 -0.988 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.921 0.549 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.823 1.757 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.713 3.403 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 0.494 4.391 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.494 5.928 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 1.701 6.807 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.129 6.367 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 4.446 7.246 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.764 6.697 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 7.081 7.575 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.862 9.112 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 8.069 9.990 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 1.372 0.329 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 0.713 1.647 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 1.921 2.415 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 2.031 3.952 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 3.238 4.831 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -2.909 1.866 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -3.458 0.109 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -4.776 -0.220 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.787 0.878 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -4.995 1.976 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -4.776 3.403 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 -2.250 -11.088 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 -3.019 -9.771 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.470 -8.453 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.348 -7.136 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.885 -7.136 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -5.544 -5.709 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.971 -5.928 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -7.849 -7.136 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -4.227 -2.195 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.787 -3.623 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.215 -4.172 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -6.203 -2.744 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.983 -1.208 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.971 -0.000 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.422 1.427 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 -7.520 2.525 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 -5.215 -11.198 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 -4.556 -9.881 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -5.434 -8.563 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -6.862 -9.112 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 8.398 7.026 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -8.509 -0.110 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -8.838 -2.415 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -7.630 -3.293 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -7.960 -4.720 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -9.496 -5.159 0.000 0.00 0.00 O+0 CONECT 1 2 47 CONECT 2 1 3 50 CONECT 3 2 CONECT 4 5 CONECT 5 4 6 19 CONECT 6 5 7 13 CONECT 7 6 8 21 CONECT 8 7 9 15 CONECT 9 8 10 31 CONECT 10 9 11 CONECT 11 10 12 16 CONECT 12 11 CONECT 13 6 CONECT 14 15 CONECT 15 8 14 16 CONECT 16 11 15 17 CONECT 17 16 CONECT 18 19 CONECT 19 5 18 20 CONECT 20 19 21 CONECT 21 7 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 CONECT 25 24 26 CONECT 26 25 27 33 CONECT 27 26 28 CONECT 28 27 29 65 CONECT 29 28 CONECT 30 31 CONECT 31 9 30 32 CONECT 32 31 33 CONECT 33 26 32 34 CONECT 34 33 35 39 CONECT 35 34 72 CONECT 36 42 CONECT 37 45 CONECT 38 39 58 CONECT 39 34 38 40 CONECT 40 39 41 60 CONECT 41 40 42 53 CONECT 42 36 41 43 CONECT 43 42 44 55 CONECT 44 43 45 CONECT 45 37 44 46 CONECT 46 45 47 56 CONECT 47 1 46 48 CONECT 48 47 49 CONECT 49 48 50 83 CONECT 50 2 49 51 CONECT 51 50 CONECT 52 53 CONECT 53 41 52 54 CONECT 54 53 55 CONECT 55 43 54 56 CONECT 56 46 55 CONECT 57 58 CONECT 58 38 57 59 CONECT 59 58 60 75 CONECT 60 40 59 61 CONECT 61 60 62 77 CONECT 62 61 CONECT 63 64 CONECT 64 63 65 80 CONECT 65 28 64 66 CONECT 66 65 67 CONECT 67 66 68 81 CONECT 68 67 69 73 CONECT 69 68 70 87 CONECT 70 69 CONECT 71 72 CONECT 72 35 71 73 CONECT 73 68 72 74 CONECT 74 73 75 86 CONECT 75 59 74 76 CONECT 76 75 77 84 CONECT 77 61 76 78 CONECT 78 77 CONECT 79 80 CONECT 80 64 79 81 CONECT 81 67 80 82 CONECT 82 81 CONECT 83 49 CONECT 84 76 CONECT 85 86 CONECT 86 74 85 87 CONECT 87 69 86 88 CONECT 88 87 MASTER 0 0 0 0 0 0 0 0 88 0 198 0 END 3D PDB for HMDB0039626 (Guajavin B)COMPND HMDB0039626 HETATM 1 O1 UNL 1 -6.376 2.543 -0.086 1.00 0.00 O HETATM 2 C1 UNL 1 -5.134 2.740 -0.007 1.00 0.00 C HETATM 3 O2 UNL 1 -4.400 1.554 0.092 1.00 0.00 O HETATM 4 C2 UNL 1 -3.284 1.109 -0.664 1.00 0.00 C HETATM 5 C3 UNL 1 -3.979 -0.085 -1.448 1.00 0.00 C HETATM 6 O3 UNL 1 -4.598 -0.931 -0.605 1.00 0.00 O HETATM 7 C4 UNL 1 -5.269 -1.095 0.523 1.00 0.00 C HETATM 8 O4 UNL 1 -6.078 -0.247 1.115 1.00 0.00 O HETATM 9 C5 UNL 1 -5.130 -2.389 1.253 1.00 0.00 C HETATM 10 C6 UNL 1 -5.693 -2.481 2.511 1.00 0.00 C HETATM 11 C7 UNL 1 -5.730 -3.652 3.246 1.00 0.00 C HETATM 12 O5 UNL 1 -6.317 -3.645 4.497 1.00 0.00 O HETATM 13 C8 UNL 1 -5.168 -4.762 2.669 1.00 0.00 C HETATM 14 O6 UNL 1 -5.195 -5.970 3.401 1.00 0.00 O HETATM 15 C9 UNL 1 -4.586 -4.751 1.424 1.00 0.00 C HETATM 16 O7 UNL 1 -4.066 -5.933 0.980 1.00 0.00 O HETATM 17 C10 UNL 1 -4.568 -3.530 0.704 1.00 0.00 C HETATM 18 C11 UNL 1 -3.905 -3.651 -0.594 1.00 0.00 C HETATM 19 C12 UNL 1 -2.756 -2.963 -1.018 1.00 0.00 C HETATM 20 C13 UNL 1 -2.247 -3.252 -2.302 1.00 0.00 C HETATM 21 C14 UNL 1 -2.870 -4.186 -3.106 1.00 0.00 C HETATM 22 O8 UNL 1 -2.324 -4.428 -4.358 1.00 0.00 O HETATM 23 C15 UNL 1 -3.995 -4.860 -2.686 1.00 0.00 C HETATM 24 O9 UNL 1 -4.649 -5.811 -3.472 1.00 0.00 O HETATM 25 C16 UNL 1 -4.518 -4.602 -1.440 1.00 0.00 C HETATM 26 O10 UNL 1 -5.644 -5.296 -1.050 1.00 0.00 O HETATM 27 C17 UNL 1 -1.953 -2.028 -0.242 1.00 0.00 C HETATM 28 O11 UNL 1 -0.728 -2.553 -0.102 1.00 0.00 O HETATM 29 O12 UNL 1 -2.241 -0.847 0.294 1.00 0.00 O HETATM 30 C18 UNL 1 -2.151 0.511 0.110 1.00 0.00 C HETATM 31 C19 UNL 1 -0.812 1.150 -0.133 1.00 0.00 C HETATM 32 O13 UNL 1 -1.022 2.535 -0.116 1.00 0.00 O HETATM 33 C20 UNL 1 -0.805 3.656 0.564 1.00 0.00 C HETATM 34 O14 UNL 1 -0.901 3.709 1.939 1.00 0.00 O HETATM 35 C21 UNL 1 -0.444 4.916 -0.151 1.00 0.00 C HETATM 36 C22 UNL 1 -1.351 6.019 -0.376 1.00 0.00 C HETATM 37 C23 UNL 1 -0.959 7.225 -0.846 1.00 0.00 C HETATM 38 O15 UNL 1 -1.926 8.175 -1.004 1.00 0.00 O HETATM 39 C24 UNL 1 0.390 7.435 -1.144 1.00 0.00 C HETATM 40 O16 UNL 1 0.755 8.671 -1.611 1.00 0.00 O HETATM 41 C25 UNL 1 1.351 6.423 -0.976 1.00 0.00 C HETATM 42 O17 UNL 1 2.667 6.652 -1.284 1.00 0.00 O HETATM 43 C26 UNL 1 0.881 5.254 -0.505 1.00 0.00 C HETATM 44 C27 UNL 1 1.839 4.055 -0.618 1.00 0.00 C HETATM 45 C28 UNL 1 2.954 4.243 0.108 1.00 0.00 C HETATM 46 O18 UNL 1 3.417 5.450 0.550 1.00 0.00 O HETATM 47 C29 UNL 1 3.640 3.059 0.394 1.00 0.00 C HETATM 48 O19 UNL 1 4.801 3.194 1.135 1.00 0.00 O HETATM 49 C30 UNL 1 3.149 1.840 -0.057 1.00 0.00 C HETATM 50 O20 UNL 1 3.842 0.676 0.244 1.00 0.00 O HETATM 51 C31 UNL 1 1.993 1.738 -0.801 1.00 0.00 C HETATM 52 C32 UNL 1 1.260 2.871 -1.144 1.00 0.00 C HETATM 53 C33 UNL 1 0.087 2.800 -1.987 1.00 0.00 C HETATM 54 O21 UNL 1 -0.767 3.532 -2.537 1.00 0.00 O HETATM 55 O22 UNL 1 -0.252 1.453 -2.377 1.00 0.00 O HETATM 56 C34 UNL 1 -0.049 0.518 -1.241 1.00 0.00 C HETATM 57 C35 UNL 1 1.435 0.419 -1.217 1.00 0.00 C HETATM 58 C36 UNL 1 2.182 -0.776 -0.992 1.00 0.00 C HETATM 59 C37 UNL 1 2.985 -1.396 -1.978 1.00 0.00 C HETATM 60 O23 UNL 1 3.088 -0.885 -3.240 1.00 0.00 O HETATM 61 C38 UNL 1 3.718 -2.549 -1.749 1.00 0.00 C HETATM 62 C39 UNL 1 3.700 -3.149 -0.546 1.00 0.00 C HETATM 63 C40 UNL 1 2.935 -2.595 0.463 1.00 0.00 C HETATM 64 C41 UNL 1 2.217 -1.456 0.222 1.00 0.00 C HETATM 65 O24 UNL 1 1.482 -0.951 1.248 1.00 0.00 O HETATM 66 C42 UNL 1 2.958 -3.311 1.756 1.00 0.00 C HETATM 67 C43 UNL 1 4.377 -3.707 2.117 1.00 0.00 C HETATM 68 O25 UNL 1 5.174 -2.635 2.452 1.00 0.00 O HETATM 69 C44 UNL 1 5.013 -4.514 1.015 1.00 0.00 C HETATM 70 C45 UNL 1 6.475 -4.189 0.902 1.00 0.00 C HETATM 71 C46 UNL 1 7.451 -4.991 1.451 1.00 0.00 C HETATM 72 C47 UNL 1 8.795 -4.675 1.336 1.00 0.00 C HETATM 73 O26 UNL 1 9.787 -5.477 1.886 1.00 0.00 O HETATM 74 C48 UNL 1 9.180 -3.528 0.656 1.00 0.00 C HETATM 75 O27 UNL 1 10.518 -3.213 0.541 1.00 0.00 O HETATM 76 C49 UNL 1 8.216 -2.720 0.103 1.00 0.00 C HETATM 77 O28 UNL 1 8.579 -1.573 -0.579 1.00 0.00 O HETATM 78 C50 UNL 1 6.872 -3.056 0.230 1.00 0.00 C HETATM 79 O29 UNL 1 4.409 -4.310 -0.232 1.00 0.00 O HETATM 80 C51 UNL 1 -2.835 5.722 -0.192 1.00 0.00 C HETATM 81 C52 UNL 1 -3.370 4.493 -0.618 1.00 0.00 C HETATM 82 C53 UNL 1 -4.542 4.122 -0.015 1.00 0.00 C HETATM 83 C54 UNL 1 -5.159 4.951 0.931 1.00 0.00 C HETATM 84 O30 UNL 1 -6.349 4.653 1.573 1.00 0.00 O HETATM 85 C55 UNL 1 -4.613 6.185 1.319 1.00 0.00 C HETATM 86 O31 UNL 1 -5.199 7.013 2.229 1.00 0.00 O HETATM 87 C56 UNL 1 -3.418 6.555 0.731 1.00 0.00 C HETATM 88 O32 UNL 1 -2.797 7.747 1.057 1.00 0.00 O HETATM 89 H1 UNL 1 -3.050 1.783 -1.429 1.00 0.00 H HETATM 90 H2 UNL 1 -3.191 -0.408 -2.115 1.00 0.00 H HETATM 91 H3 UNL 1 -4.700 0.458 -2.091 1.00 0.00 H HETATM 92 H4 UNL 1 -6.140 -1.583 2.970 1.00 0.00 H HETATM 93 H5 UNL 1 -6.729 -2.822 4.913 1.00 0.00 H HETATM 94 H6 UNL 1 -5.623 -5.977 4.314 1.00 0.00 H HETATM 95 H7 UNL 1 -3.576 -6.193 0.179 1.00 0.00 H HETATM 96 H8 UNL 1 -1.353 -2.787 -2.700 1.00 0.00 H HETATM 97 H9 UNL 1 -2.665 -5.070 -5.038 1.00 0.00 H HETATM 98 H10 UNL 1 -4.276 -6.005 -4.381 1.00 0.00 H HETATM 99 H11 UNL 1 -6.068 -5.961 -1.632 1.00 0.00 H HETATM 100 H12 UNL 1 -2.366 0.893 1.181 1.00 0.00 H HETATM 101 H13 UNL 1 -0.130 0.905 0.758 1.00 0.00 H HETATM 102 H14 UNL 1 -1.869 9.100 -1.319 1.00 0.00 H HETATM 103 H15 UNL 1 0.114 9.417 -1.747 1.00 0.00 H HETATM 104 H16 UNL 1 3.019 7.497 -1.620 1.00 0.00 H HETATM 105 H17 UNL 1 4.250 5.536 1.080 1.00 0.00 H HETATM 106 H18 UNL 1 5.408 2.464 1.425 1.00 0.00 H HETATM 107 H19 UNL 1 4.680 0.730 0.778 1.00 0.00 H HETATM 108 H20 UNL 1 -0.494 -0.403 -1.661 1.00 0.00 H HETATM 109 H21 UNL 1 1.657 0.577 -2.364 1.00 0.00 H HETATM 110 H22 UNL 1 2.740 -0.137 -3.728 1.00 0.00 H HETATM 111 H23 UNL 1 4.320 -2.985 -2.547 1.00 0.00 H HETATM 112 H24 UNL 1 1.377 -1.288 2.171 1.00 0.00 H HETATM 113 H25 UNL 1 2.501 -2.796 2.591 1.00 0.00 H HETATM 114 H26 UNL 1 2.442 -4.297 1.539 1.00 0.00 H HETATM 115 H27 UNL 1 4.330 -4.367 3.009 1.00 0.00 H HETATM 116 H28 UNL 1 4.610 -1.857 2.597 1.00 0.00 H HETATM 117 H29 UNL 1 4.953 -5.605 1.246 1.00 0.00 H HETATM 118 H30 UNL 1 7.198 -5.890 1.988 1.00 0.00 H HETATM 119 H31 UNL 1 9.508 -6.320 2.387 1.00 0.00 H HETATM 120 H32 UNL 1 11.220 -3.806 0.946 1.00 0.00 H HETATM 121 H33 UNL 1 9.537 -1.285 -0.700 1.00 0.00 H HETATM 122 H34 UNL 1 6.163 -2.400 -0.213 1.00 0.00 H HETATM 123 H35 UNL 1 -2.996 3.951 -1.559 1.00 0.00 H HETATM 124 H36 UNL 1 -6.952 3.904 1.532 1.00 0.00 H HETATM 125 H37 UNL 1 -6.073 6.717 2.644 1.00 0.00 H HETATM 126 H38 UNL 1 -3.229 8.350 1.731 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 82 CONECT 3 4 CONECT 4 5 30 89 CONECT 5 6 90 91 CONECT 6 7 CONECT 7 8 8 9 CONECT 9 10 10 17 CONECT 10 11 92 CONECT 11 12 13 13 CONECT 12 93 CONECT 13 14 15 CONECT 14 94 CONECT 15 16 17 17 CONECT 16 95 CONECT 17 18 CONECT 18 19 19 25 CONECT 19 20 27 CONECT 20 21 21 96 CONECT 21 22 23 CONECT 22 97 CONECT 23 24 25 25 CONECT 24 98 CONECT 25 26 CONECT 26 99 CONECT 27 28 28 29 CONECT 29 30 CONECT 30 31 100 CONECT 31 32 56 101 CONECT 32 33 CONECT 33 34 34 35 CONECT 35 36 36 43 CONECT 36 37 80 CONECT 37 38 39 39 CONECT 38 102 CONECT 39 40 41 CONECT 40 103 CONECT 41 42 43 43 CONECT 42 104 CONECT 43 44 CONECT 44 45 45 52 CONECT 45 46 47 CONECT 46 105 CONECT 47 48 49 49 CONECT 48 106 CONECT 49 50 51 CONECT 50 107 CONECT 51 52 52 57 CONECT 52 53 CONECT 53 54 54 55 CONECT 55 56 CONECT 56 57 108 CONECT 57 58 109 CONECT 58 59 59 64 CONECT 59 60 61 CONECT 60 110 CONECT 61 62 62 111 CONECT 62 63 79 CONECT 63 64 64 66 CONECT 64 65 CONECT 65 112 CONECT 66 67 113 114 CONECT 67 68 69 115 CONECT 68 116 CONECT 69 70 79 117 CONECT 70 71 71 78 CONECT 71 72 118 CONECT 72 73 74 74 CONECT 73 119 CONECT 74 75 76 CONECT 75 120 CONECT 76 77 78 78 CONECT 77 121 CONECT 78 122 CONECT 80 81 87 87 CONECT 81 82 82 123 CONECT 82 83 CONECT 83 84 85 85 CONECT 84 124 CONECT 85 86 87 CONECT 86 125 CONECT 87 88 CONECT 88 126 END SMILES for HMDB0039626 (Guajavin B)OC1CC2=C(O)C(C3C4OC(=O)C5=C3C(O)=C(O)C(O)=C5C3=C5C(=C(O)C(O)=C3O)C3=CC(=C(O)C(O)=C3O)C(=O)OC3COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)OC3C4OC5=O)=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1 INCHI for HMDB0039626 (Guajavin B)InChI=1S/C56H38O32/c57-15-7-21-10(4-20(62)48(84-21)9-1-16(58)36(66)17(59)2-9)33(63)26(15)30-29-32-28(43(73)47(77)44(29)74)27-31-23(41(71)46(76)42(27)72)11-3-14(35(65)45(75)34(11)64)54(80)85-22-8-83-52(78)12-5-18(60)37(67)39(69)24(12)25-13(6-19(61)38(68)40(25)70)53(79)86-49(22)51(88-55(31)81)50(30)87-56(32)82/h1-3,5-7,20,22,30,48-51,57-77H,4,8H2 3D Structure for HMDB0039626 (Guajavin B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H38O32 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 1222.8817 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 1222.13461912 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 7,8,9,12,13,14,24,25,26,29,30,31,34,35,36-pentadecahydroxy-45-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3,18,21,40,42-pentaoxanonacyclo[26.13.3.1²³,²⁷.1³⁷,⁴¹.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0³²,⁴⁴.0³³,³⁸]hexatetraconta-5(10),6,8,11,13,15,23,25,27(46),28,30,32(44),33,35,37-pentadecaene-4,17,22,39,43-pentone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 7,8,9,12,13,14,24,25,26,29,30,31,34,35,36-pentadecahydroxy-45-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3,18,21,40,42-pentaoxanonacyclo[26.13.3.1²³,²⁷.1³⁷,⁴¹.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0³²,⁴⁴.0³³,³⁸]hexatetraconta-5(10),6,8,11,13,15,23,25,27(46),28,30,32(44),33,35,37-pentadecaene-4,17,22,39,43-pentone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 145826-23-9 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1CC2=C(O)C(C3C4OC(=O)C5=C3C(O)=C(O)C(O)=C5C3=C5C(=C(O)C(O)=C3O)C3=CC(=C(O)C(O)=C3O)C(=O)OC3COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)OC3C4OC5=O)=C(O)C=C2OC1C1=CC(O)=C(O)C(O)=C1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H38O32/c57-15-7-21-10(4-20(62)48(84-21)9-1-16(58)36(66)17(59)2-9)33(63)26(15)30-29-32-28(43(73)47(77)44(29)74)27-31-23(41(71)46(76)42(27)72)11-3-14(35(65)45(75)34(11)64)54(80)85-22-8-83-52(78)12-5-18(60)37(67)39(69)24(12)25-13(6-19(61)38(68)40(25)70)53(79)86-49(22)51(88-55(31)81)50(30)87-56(32)82/h1-3,5-7,20,22,30,48-51,57-77H,4,8H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | TVSNZNUKUFVIQS-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Complex tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Complex tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB019254 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00009338 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 131752693 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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