Showing metabocard for 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone (HMDB0040628)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-12 02:11:29 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:56:40 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0040628 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3'-(2'',3''-digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone has been detected, but not quantified in, herbs and spices. This could make 3'-(2'',3''-digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)Mrv0541 02241209122D 67 73 0 0 0 0 999 V2000 4.5618 -1.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 -1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 0.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 -2.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 -2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -2.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 -1.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 0.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -4.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 -5.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 -2.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 -1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 -0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 -0.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 -0.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -0.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -1.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -2.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4887 -2.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -5.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -4.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -5.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -5.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 -3.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 -2.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -2.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 -2.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 4.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 3.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 3.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 4.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 4.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 1.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 1.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 2.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 2.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 3.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 3.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 5.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 5.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 5.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 5.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 3.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 3.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 1.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 1.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 9 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 34 2 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 35 2 0 0 0 0 20 21 1 0 0 0 0 20 38 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 39 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 2 0 0 0 0 41 57 1 0 0 0 0 42 43 1 0 0 0 0 42 62 1 0 0 0 0 43 44 2 0 0 0 0 43 53 1 0 0 0 0 44 45 1 0 0 0 0 44 56 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 63 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 65 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 67 1 0 0 0 0 65 66 1 0 0 0 0 M END 3D MOL for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)HMDB0040628 RDKit 3D 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 99105 0 0 0 0 0 0 0 0999 V2000 -2.4150 -4.7904 6.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 -4.5061 5.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -5.0542 5.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2906 -3.6728 4.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 -3.0385 4.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 -3.0814 5.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 -2.2617 3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 -2.1210 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 -1.3480 0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 -2.7497 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 -2.7445 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 -3.0894 1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -2.0837 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -2.4103 2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 -1.3380 2.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 -1.2965 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 -1.4411 2.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -1.1031 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 -0.0202 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 -0.1865 -1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -1.3548 -2.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 -1.3954 -3.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 -2.4404 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 -3.5639 -2.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 -2.3122 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 -3.4181 0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8045 1.3681 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 2.3362 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 3.6805 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 4.6133 -1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 4.1829 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4893 5.5344 0.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 3.2527 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 3.7368 2.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 1.8472 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 1.1146 1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 1.5910 3.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 0.0503 1.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -0.7871 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -0.3205 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 0.8009 -0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 2.0658 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 2.2431 1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 3.2251 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 3.0998 -2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 4.2046 -2.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 4.0949 -4.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 5.4391 -2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 6.5403 -3.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 5.5834 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 6.8305 -0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 4.4548 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 -1.5084 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -1.1152 -1.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9011 -1.0574 -2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -1.3726 -2.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0546 -0.6129 -3.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 -0.4841 -4.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 -0.0589 -5.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 0.0713 -6.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2703 0.2514 -4.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4128 0.6918 -5.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3312 0.1307 -3.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5405 0.4534 -2.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -0.2952 -2.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 -3.5241 2.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 -4.2230 2.9883 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 -5.5828 7.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 -3.9333 7.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 -5.3290 6.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 -3.4142 6.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8803 -1.7467 3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4868 -0.8872 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 -3.5363 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -1.6412 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 -3.3928 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 -2.5279 3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 0.6727 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 -2.2530 -4.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 -4.3968 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 -4.2697 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 2.0640 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 5.5977 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 5.9033 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0339 4.6492 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 -1.0263 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -0.1376 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 2.1175 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 4.9196 -4.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 7.4380 -2.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 6.9973 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 4.5339 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1552 -1.7511 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 -0.7344 -5.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 -0.1603 -7.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3937 0.7892 -6.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3316 0.7634 -3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2997 -0.3832 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -4.6495 2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 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 28 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 2 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 46 48 2 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 2 0 40 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 2 0 58 59 1 0 59 60 1 0 59 61 2 0 61 62 1 0 61 63 1 0 63 64 1 0 63 65 2 0 10 66 2 0 66 67 1 0 66 4 1 0 53 11 1 0 65 57 1 0 39 13 1 0 52 44 1 0 25 18 1 0 35 27 1 0 1 68 1 0 1 69 1 0 1 70 1 0 6 71 1 0 7 72 1 0 9 73 1 0 11 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 20 78 1 0 22 79 1 0 24 80 1 0 26 81 1 0 28 82 1 0 30 83 1 0 32 84 1 0 34 85 1 0 39 86 1 0 40 87 1 0 45 88 1 0 47 89 1 0 49 90 1 0 51 91 1 0 52 92 1 0 53 93 1 0 58 94 1 0 60 95 1 0 62 96 1 0 64 97 1 0 65 98 1 0 67 99 1 0 M END 3D SDF for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)Mrv0541 02241209122D 67 73 0 0 0 0 999 V2000 4.5618 -1.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 -1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 0.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 -2.9728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 -2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -2.9728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0948 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6287 -1.7508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 0.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -4.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 -5.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 -2.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 -1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 -0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -1.2627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 -0.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 -0.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4665 -0.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -0.3658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 -0.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -1.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -2.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4887 -2.6468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -5.0908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3847 -4.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -5.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6508 -5.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 -3.2988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 -2.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -2.0768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3177 -2.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 4.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 3.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 3.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 4.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 4.9287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 1.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 1.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 2.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 2.6477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 3.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0808 3.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7335 5.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 5.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 5.2547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3625 5.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 3.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 3.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 3.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 2.4027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5618 1.9957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 1.2627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 9 2 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 34 2 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 35 2 0 0 0 0 20 21 1 0 0 0 0 20 38 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 39 2 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 2 0 0 0 0 41 57 1 0 0 0 0 42 43 1 0 0 0 0 42 62 1 0 0 0 0 43 44 2 0 0 0 0 43 53 1 0 0 0 0 44 45 1 0 0 0 0 44 56 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 47 63 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 60 65 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 67 1 0 0 0 0 65 66 1 0 0 0 0 M END > <DATABASE_ID> HMDB0040628 > <DATABASE_NAME> hmdb > <SMILES> CC(=O)C1=C(O)C=C(O)C(C2OC3COC(=O)C4=C(O)C(O)=C(O)C=C4C4=C(C(O)=C(O)C(O)=C4)C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O > <INCHI_IDENTIFIER> InChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)25-13(6-21(50)30(54)33(25)57)14-7-22(51)31(55)34(58)26(14)42(62)65-35/h2-8,23,35-38,44-58H,9H2,1H3 > <INCHI_KEY> MSGAMBMKPONZHA-UHFFFAOYSA-N > <FORMULA> C42H32O25 > <MOLECULAR_WEIGHT> 936.6885 > <EXACT_MASS> 936.123266574 > <JCHEM_ACCEPTOR_COUNT> 21 > <JCHEM_AVERAGE_POLARIZABILITY> 83.1200116111226 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 15 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate > <ALOGPS_LOGP> 3.32 > <JCHEM_LOGP> 6.075271545333333 > <ALOGPS_LOGS> -2.95 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 7.997646715590619 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.563227666261024 > <JCHEM_PKA_STRONGEST_BASIC> -3.711854462008634 > <JCHEM_POLAR_SURFACE_AREA> 434.9500000000001 > <JCHEM_REFRACTIVITY> 217.65880000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.06e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)HMDB0040628 RDKit 3D 3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone 99105 0 0 0 0 0 0 0 0999 V2000 -2.4150 -4.7904 6.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 -4.5061 5.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 -5.0542 5.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2906 -3.6728 4.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 -3.0385 4.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 -3.0814 5.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9111 -2.2617 3.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 -2.1210 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 -1.3480 0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 -2.7497 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 -2.7445 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1043 -3.0894 1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 -2.0837 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -2.4103 2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 -1.3380 2.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 -1.2965 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1705 -1.4411 2.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -1.1031 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 -0.0202 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 -0.1865 -1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -1.3548 -2.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 -1.3954 -3.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 -2.4404 -1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 -3.5639 -2.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 -2.3122 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 -3.4181 0.5487 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8045 1.3681 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4657 2.3362 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 3.6805 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 4.6133 -1.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6008 4.1829 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4893 5.5344 0.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 3.2527 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 3.7368 2.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0562 1.8472 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2803 1.1146 1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 1.5910 3.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 0.0503 1.8726 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -0.7871 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 -0.3205 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 0.8009 -0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 2.0658 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 2.2431 1.3005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 3.2251 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 3.0998 -2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 4.2046 -2.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 4.0949 -4.1499 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 5.4391 -2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5586 6.5403 -3.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 5.5834 -1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 6.8305 -0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 4.4548 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 -1.5084 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -1.1152 -1.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9011 -1.0574 -2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -1.3726 -2.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0546 -0.6129 -3.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 -0.4841 -4.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 -0.0589 -5.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 0.0713 -6.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2703 0.2514 -4.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4128 0.6918 -5.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3312 0.1307 -3.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5405 0.4534 -2.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -0.2952 -2.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 -3.5241 2.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 -4.2230 2.9883 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 -5.5828 7.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 -3.9333 7.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3791 -5.3290 6.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 -3.4142 6.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8803 -1.7467 3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4868 -0.8872 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6112 -3.5363 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -1.6412 2.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 -3.3928 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 -2.5279 3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 0.6727 -2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 -2.2530 -4.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 -4.3968 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 -4.2697 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 2.0640 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 5.5977 -1.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9411 5.9033 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0339 4.6492 2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4751 -1.0263 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -0.1376 1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 2.1175 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 4.9196 -4.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 7.4380 -2.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 6.9973 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 4.5339 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1552 -1.7511 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0838 -0.7344 -5.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1962 -0.1603 -7.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3937 0.7892 -6.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3316 0.7634 -3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2997 -0.3832 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 -4.6495 2.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 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 28 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 2 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 46 48 2 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 2 0 40 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 2 0 58 59 1 0 59 60 1 0 59 61 2 0 61 62 1 0 61 63 1 0 63 64 1 0 63 65 2 0 10 66 2 0 66 67 1 0 66 4 1 0 53 11 1 0 65 57 1 0 39 13 1 0 52 44 1 0 25 18 1 0 35 27 1 0 1 68 1 0 1 69 1 0 1 70 1 0 6 71 1 0 7 72 1 0 9 73 1 0 11 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 20 78 1 0 22 79 1 0 24 80 1 0 26 81 1 0 28 82 1 0 30 83 1 0 32 84 1 0 34 85 1 0 39 86 1 0 40 87 1 0 45 88 1 0 47 89 1 0 49 90 1 0 51 91 1 0 52 92 1 0 53 93 1 0 58 94 1 0 60 95 1 0 62 96 1 0 64 97 1 0 65 98 1 0 67 99 1 0 M END PDB for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 O UNK 0 8.515 -2.964 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 6.994 -2.204 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.994 -0.683 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 5.626 0.227 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 5.777 1.749 0.000 0.00 0.00 O+0 HETATM 6 O UNK 0 6.994 -5.549 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 5.777 -4.485 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.409 -5.549 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.777 -2.964 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.409 -2.204 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 3.040 -3.268 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 4.409 -0.683 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.889 0.227 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 2.889 1.749 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 2.585 -7.222 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 1.215 -6.462 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.153 -7.222 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.153 -8.743 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.369 -9.503 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 -4.106 -3.877 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.106 -2.357 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.474 -1.595 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -6.691 -2.357 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -7.451 -0.987 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 -4.257 -0.683 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.737 -1.595 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.216 -0.683 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 0.304 0.227 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 1.519 -0.683 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 1.215 -2.204 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 1.215 -4.941 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.912 -4.941 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 3.800 -9.503 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 2.585 -8.743 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 1.215 -9.503 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 1.215 -11.024 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 -5.474 -6.158 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.474 -4.636 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -6.691 -3.877 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -8.060 -4.636 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -4.410 8.440 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.649 7.071 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.129 7.071 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.369 8.440 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.001 9.200 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 -4.257 2.053 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.193 3.725 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 -1.216 2.508 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 0.304 1.749 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 1.672 2.508 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.672 4.030 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 0.304 4.942 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.369 5.855 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 0.151 6.615 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -1.369 11.024 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -2.129 9.809 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.649 9.809 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -4.410 11.024 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -8.515 6.766 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -7.147 6.006 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.930 6.766 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.562 6.006 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.562 4.485 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -5.930 3.725 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.147 4.485 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -8.515 3.725 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -6.691 2.357 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 9 CONECT 3 2 4 CONECT 4 3 5 12 CONECT 5 4 CONECT 6 7 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 2 7 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 4 10 13 CONECT 13 12 14 29 CONECT 14 13 50 CONECT 15 16 34 CONECT 16 15 17 31 CONECT 17 16 18 CONECT 18 17 19 35 CONECT 19 18 CONECT 20 21 38 CONECT 21 20 22 26 CONECT 22 21 23 CONECT 23 22 24 39 CONECT 24 23 CONECT 25 26 CONECT 26 21 25 27 CONECT 27 26 28 CONECT 28 27 29 49 CONECT 29 13 28 30 CONECT 30 29 31 CONECT 31 16 30 32 CONECT 32 31 CONECT 33 34 CONECT 34 15 33 35 CONECT 35 18 34 36 CONECT 36 35 CONECT 37 38 CONECT 38 20 37 39 CONECT 39 23 38 40 CONECT 40 39 CONECT 41 42 57 CONECT 42 41 43 62 CONECT 43 42 44 53 CONECT 44 43 45 56 CONECT 45 44 CONECT 46 47 CONECT 47 46 48 63 CONECT 48 47 49 CONECT 49 28 48 50 CONECT 50 14 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 43 52 54 CONECT 54 53 CONECT 55 56 CONECT 56 44 55 57 CONECT 57 41 56 58 CONECT 58 57 CONECT 59 60 CONECT 60 59 61 65 CONECT 61 60 62 CONECT 62 42 61 63 CONECT 63 47 62 64 CONECT 64 63 65 67 CONECT 65 60 64 66 CONECT 66 65 CONECT 67 64 MASTER 0 0 0 0 0 0 0 0 67 0 146 0 END 3D PDB for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)COMPND HMDB0040628 HETATM 1 C1 UNL 1 -2.415 -4.790 6.485 1.00 0.00 C HETATM 2 C2 UNL 1 -1.769 -4.506 5.216 1.00 0.00 C HETATM 3 O1 UNL 1 -0.621 -5.054 5.015 1.00 0.00 O HETATM 4 C3 UNL 1 -2.291 -3.673 4.169 1.00 0.00 C HETATM 5 C4 UNL 1 -3.494 -3.039 4.279 1.00 0.00 C HETATM 6 O2 UNL 1 -4.323 -3.081 5.339 1.00 0.00 O HETATM 7 C5 UNL 1 -3.911 -2.262 3.182 1.00 0.00 C HETATM 8 C6 UNL 1 -3.192 -2.121 2.066 1.00 0.00 C HETATM 9 O3 UNL 1 -3.610 -1.348 0.975 1.00 0.00 O HETATM 10 C7 UNL 1 -1.963 -2.750 1.925 1.00 0.00 C HETATM 11 C8 UNL 1 -1.271 -2.744 0.637 1.00 0.00 C HETATM 12 O4 UNL 1 0.104 -3.089 1.051 1.00 0.00 O HETATM 13 C9 UNL 1 0.647 -2.084 1.763 1.00 0.00 C HETATM 14 C10 UNL 1 1.948 -2.410 2.505 1.00 0.00 C HETATM 15 O5 UNL 1 2.837 -1.338 2.421 1.00 0.00 O HETATM 16 C11 UNL 1 4.078 -1.296 1.786 1.00 0.00 C HETATM 17 O6 UNL 1 5.171 -1.441 2.464 1.00 0.00 O HETATM 18 C12 UNL 1 4.338 -1.103 0.351 1.00 0.00 C HETATM 19 C13 UNL 1 4.091 -0.020 -0.445 1.00 0.00 C HETATM 20 C14 UNL 1 4.313 -0.187 -1.838 1.00 0.00 C HETATM 21 C15 UNL 1 4.763 -1.355 -2.405 1.00 0.00 C HETATM 22 O7 UNL 1 4.943 -1.395 -3.797 1.00 0.00 O HETATM 23 C16 UNL 1 5.021 -2.440 -1.597 1.00 0.00 C HETATM 24 O8 UNL 1 5.474 -3.564 -2.256 1.00 0.00 O HETATM 25 C17 UNL 1 4.815 -2.312 -0.264 1.00 0.00 C HETATM 26 O9 UNL 1 5.096 -3.418 0.549 1.00 0.00 O HETATM 27 C18 UNL 1 3.804 1.368 -0.023 1.00 0.00 C HETATM 28 C19 UNL 1 4.466 2.336 -0.833 1.00 0.00 C HETATM 29 C20 UNL 1 4.371 3.681 -0.638 1.00 0.00 C HETATM 30 O10 UNL 1 5.030 4.613 -1.449 1.00 0.00 O HETATM 31 C21 UNL 1 3.601 4.183 0.394 1.00 0.00 C HETATM 32 O11 UNL 1 3.489 5.534 0.609 1.00 0.00 O HETATM 33 C22 UNL 1 2.965 3.253 1.176 1.00 0.00 C HETATM 34 O12 UNL 1 2.188 3.737 2.222 1.00 0.00 O HETATM 35 C23 UNL 1 3.056 1.847 0.981 1.00 0.00 C HETATM 36 C24 UNL 1 2.280 1.115 1.979 1.00 0.00 C HETATM 37 O13 UNL 1 2.379 1.591 3.192 1.00 0.00 O HETATM 38 O14 UNL 1 1.493 0.050 1.873 1.00 0.00 O HETATM 39 C25 UNL 1 0.970 -0.787 0.963 1.00 0.00 C HETATM 40 C26 UNL 1 -0.487 -0.321 0.654 1.00 0.00 C HETATM 41 O15 UNL 1 -0.423 0.801 -0.204 1.00 0.00 O HETATM 42 C27 UNL 1 -0.848 2.066 0.152 1.00 0.00 C HETATM 43 O16 UNL 1 -1.324 2.243 1.301 1.00 0.00 O HETATM 44 C28 UNL 1 -0.766 3.225 -0.762 1.00 0.00 C HETATM 45 C29 UNL 1 -0.262 3.100 -2.031 1.00 0.00 C HETATM 46 C30 UNL 1 -0.197 4.205 -2.844 1.00 0.00 C HETATM 47 O17 UNL 1 0.319 4.095 -4.150 1.00 0.00 O HETATM 48 C31 UNL 1 -0.635 5.439 -2.391 1.00 0.00 C HETATM 49 O18 UNL 1 -0.559 6.540 -3.231 1.00 0.00 O HETATM 50 C32 UNL 1 -1.144 5.583 -1.122 1.00 0.00 C HETATM 51 O19 UNL 1 -1.572 6.831 -0.701 1.00 0.00 O HETATM 52 C33 UNL 1 -1.198 4.455 -0.328 1.00 0.00 C HETATM 53 C34 UNL 1 -0.998 -1.508 -0.100 1.00 0.00 C HETATM 54 O20 UNL 1 -2.030 -1.115 -1.003 1.00 0.00 O HETATM 55 C35 UNL 1 -1.901 -1.057 -2.347 1.00 0.00 C HETATM 56 O21 UNL 1 -0.813 -1.373 -2.909 1.00 0.00 O HETATM 57 C36 UNL 1 -3.055 -0.613 -3.150 1.00 0.00 C HETATM 58 C37 UNL 1 -3.021 -0.484 -4.510 1.00 0.00 C HETATM 59 C38 UNL 1 -4.104 -0.059 -5.240 1.00 0.00 C HETATM 60 O22 UNL 1 -4.065 0.071 -6.622 1.00 0.00 O HETATM 61 C39 UNL 1 -5.270 0.251 -4.595 1.00 0.00 C HETATM 62 O23 UNL 1 -6.413 0.692 -5.276 1.00 0.00 O HETATM 63 C40 UNL 1 -5.331 0.131 -3.235 1.00 0.00 C HETATM 64 O24 UNL 1 -6.541 0.453 -2.581 1.00 0.00 O HETATM 65 C41 UNL 1 -4.243 -0.295 -2.514 1.00 0.00 C HETATM 66 C42 UNL 1 -1.519 -3.524 2.967 1.00 0.00 C HETATM 67 O25 UNL 1 -0.380 -4.223 2.988 1.00 0.00 O HETATM 68 H1 UNL 1 -1.748 -5.583 7.008 1.00 0.00 H HETATM 69 H2 UNL 1 -2.508 -3.933 7.190 1.00 0.00 H HETATM 70 H3 UNL 1 -3.379 -5.329 6.439 1.00 0.00 H HETATM 71 H4 UNL 1 -4.454 -3.414 6.182 1.00 0.00 H HETATM 72 H5 UNL 1 -4.880 -1.747 3.250 1.00 0.00 H HETATM 73 H6 UNL 1 -4.487 -0.887 1.053 1.00 0.00 H HETATM 74 H7 UNL 1 -1.611 -3.536 -0.022 1.00 0.00 H HETATM 75 H8 UNL 1 -0.022 -1.641 2.573 1.00 0.00 H HETATM 76 H9 UNL 1 2.315 -3.393 2.148 1.00 0.00 H HETATM 77 H10 UNL 1 1.695 -2.528 3.600 1.00 0.00 H HETATM 78 H11 UNL 1 4.081 0.673 -2.463 1.00 0.00 H HETATM 79 H12 UNL 1 5.271 -2.253 -4.213 1.00 0.00 H HETATM 80 H13 UNL 1 5.685 -4.397 -1.745 1.00 0.00 H HETATM 81 H14 UNL 1 5.432 -4.270 0.197 1.00 0.00 H HETATM 82 H15 UNL 1 5.107 2.064 -1.658 1.00 0.00 H HETATM 83 H16 UNL 1 4.931 5.598 -1.298 1.00 0.00 H HETATM 84 H17 UNL 1 2.941 5.903 1.344 1.00 0.00 H HETATM 85 H18 UNL 1 2.034 4.649 2.472 1.00 0.00 H HETATM 86 H19 UNL 1 1.475 -1.026 0.037 1.00 0.00 H HETATM 87 H20 UNL 1 -0.914 -0.138 1.631 1.00 0.00 H HETATM 88 H21 UNL 1 0.083 2.117 -2.381 1.00 0.00 H HETATM 89 H22 UNL 1 0.348 4.920 -4.700 1.00 0.00 H HETATM 90 H23 UNL 1 -0.872 7.438 -2.914 1.00 0.00 H HETATM 91 H24 UNL 1 -1.953 6.997 0.220 1.00 0.00 H HETATM 92 H25 UNL 1 -1.597 4.534 0.693 1.00 0.00 H HETATM 93 H26 UNL 1 -0.155 -1.751 -0.830 1.00 0.00 H HETATM 94 H27 UNL 1 -2.084 -0.734 -5.019 1.00 0.00 H HETATM 95 H28 UNL 1 -3.196 -0.160 -7.082 1.00 0.00 H HETATM 96 H29 UNL 1 -6.394 0.789 -6.274 1.00 0.00 H HETATM 97 H30 UNL 1 -7.332 0.763 -3.107 1.00 0.00 H HETATM 98 H31 UNL 1 -4.300 -0.383 -1.463 1.00 0.00 H HETATM 99 H32 UNL 1 0.393 -4.649 2.892 1.00 0.00 H CONECT 1 2 68 69 70 CONECT 2 3 3 4 CONECT 4 5 5 66 CONECT 5 6 7 CONECT 6 71 CONECT 7 8 8 72 CONECT 8 9 10 CONECT 9 73 CONECT 10 11 66 66 CONECT 11 12 53 74 CONECT 12 13 CONECT 13 14 39 75 CONECT 14 15 76 77 CONECT 15 16 CONECT 16 17 17 18 CONECT 18 19 19 25 CONECT 19 20 27 CONECT 20 21 21 78 CONECT 21 22 23 CONECT 22 79 CONECT 23 24 25 25 CONECT 24 80 CONECT 25 26 CONECT 26 81 CONECT 27 28 28 35 CONECT 28 29 82 CONECT 29 30 31 31 CONECT 30 83 CONECT 31 32 33 CONECT 32 84 CONECT 33 34 35 35 CONECT 34 85 CONECT 35 36 CONECT 36 37 37 38 CONECT 38 39 CONECT 39 40 86 CONECT 40 41 53 87 CONECT 41 42 CONECT 42 43 43 44 CONECT 44 45 45 52 CONECT 45 46 88 CONECT 46 47 48 48 CONECT 47 89 CONECT 48 49 50 CONECT 49 90 CONECT 50 51 52 52 CONECT 51 91 CONECT 52 92 CONECT 53 54 93 CONECT 54 55 CONECT 55 56 56 57 CONECT 57 58 58 65 CONECT 58 59 94 CONECT 59 60 61 61 CONECT 60 95 CONECT 61 62 63 CONECT 62 96 CONECT 63 64 65 65 CONECT 64 97 CONECT 65 98 CONECT 66 67 CONECT 67 99 END SMILES for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)CC(=O)C1=C(O)C=C(O)C(C2OC3COC(=O)C4=C(O)C(O)=C(O)C=C4C4=C(C(O)=C(O)C(O)=C4)C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O INCHI for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)InChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)25-13(6-21(50)30(54)33(25)57)14-7-22(51)31(55)34(58)26(14)42(62)65-35/h2-8,23,35-38,44-58H,9H2,1H3 Structure for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone)3D Structure for HMDB0040628 (3'-(2'',3''-Digalloyl-4'',6''-hexahydroxydiphenoylglucosyl)-phloroacetophenone) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C42H32O25 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 936.6885 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 936.123266574 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 13-(3-acetyl-2,4,6-trihydroxyphenyl)-4,5,6,20,21,22-hexahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-11-yl 3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 152041-24-2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)C1=C(O)C=C(O)C(C2OC3COC(=O)C4=C(O)C(O)=C(O)C=C4C4=C(C(O)=C(O)C(O)=C4)C(=O)OC3C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C42H32O25/c1-10(43)24-15(44)8-16(45)27(32(24)56)36-38(67-40(60)12-4-19(48)29(53)20(49)5-12)37(66-39(59)11-2-17(46)28(52)18(47)3-11)35-23(64-36)9-63-41(61)25-13(6-21(50)30(54)33(25)57)14-7-22(51)31(55)34(58)26(14)42(62)65-35/h2-8,23,35-38,44-58H,9H2,1H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MSGAMBMKPONZHA-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Tetracarboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Tetracarboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | Biological role
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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 | FDB020419 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 131752875 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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