Showing metabocard for Capsicoside A (HMDB0034082)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 18:52:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:53:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0034082 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Capsicoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Capsicoside A belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Capsicoside A is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0034082 (Capsicoside A)Mrv0541 02241214412D 98108 0 0 0 0 999 V2000 1.9786 5.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 5.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 4.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 3.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 3.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 3.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 3.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 4.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 4.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 4.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 5.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 2.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 2.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 2.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 3.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 3.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 3.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 1.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 0.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 0.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -1.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 3.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -1.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4658 -1.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 -1.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8944 -1.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -0.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -1.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -1.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -2.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -3.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 4.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 4.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 4.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 4.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 3.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 5.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 4.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 5.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 6.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 6.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 5.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 6.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 7.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 8.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 8.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0842 8.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5988 7.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9342 6.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7552 6.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -6.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -5.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -5.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -5.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -6.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -4.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -3.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -4.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -5.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -5.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -6.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -6.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -7.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -8.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -8.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 -3.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4658 -2.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -3.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -4.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 -4.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 -5.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0625 -6.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9181 -7.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5603 -7.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -3.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -6.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -6.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -7.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -8.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -8.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4915 -3.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3485 -4.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9811 -5.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8367 -5.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4692 -6.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7552 -4.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -8.1113 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 43 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 31 32 1 0 0 0 0 31 39 1 0 0 0 0 32 33 1 0 0 0 0 32 78 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 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 40 41 1 0 0 0 0 40 79 1 0 0 0 0 41 68 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 48 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 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 51 54 1 0 0 0 0 52 53 1 0 0 0 0 52 60 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 59 1 0 0 0 0 56 57 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 67 1 0 0 0 0 65 66 1 0 0 0 0 65 70 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 86 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 88 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 90 1 0 0 0 0 75 76 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 93 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 95 1 0 0 0 0 84 85 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 98 1 0 0 0 0 90 91 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 97 1 0 0 0 0 95 96 1 0 0 0 0 M END 3D MOL for HMDB0034082 (Capsicoside A)HMDB0034082 RDKit 3D Capsicoside A 204214 0 0 0 0 0 0 0 0999 V2000 13.7160 -2.6781 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9010 -1.4486 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7501 -1.8677 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8022 -0.8134 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0467 -0.1187 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9051 0.4943 0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1356 -0.8669 -0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -0.1716 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7492 -0.7747 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 0.3832 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 0.5805 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 0.3255 1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 0.2567 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 0.9954 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 0.0208 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 0.8343 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 0.0544 0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 0.2825 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 1.0830 0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 1.0551 1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9214 2.2949 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3518 2.3997 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8511 -0.2431 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0456 -0.1375 0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1309 -0.6761 1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9501 0.3737 1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9056 -0.2986 2.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6734 0.7439 3.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8120 1.4776 4.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8642 -1.1165 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6967 -0.2969 1.1541 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0913 -2.0822 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5997 -3.0934 1.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0951 -4.3450 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0439 -5.0978 0.9524 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0512 -5.2143 1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9038 -6.0708 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -5.4645 0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5449 -5.8638 3.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7960 -7.0168 3.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9555 -6.3127 2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4832 -6.7627 4.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7775 -5.0990 2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9442 -5.6636 1.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0580 -1.2564 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8114 -0.2100 -0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5953 -0.0585 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6993 -0.3922 -2.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5714 -0.2563 -3.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5813 -1.2156 -4.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5038 -1.0050 -5.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2681 1.1785 -4.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1622 1.1699 -4.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9603 2.0199 -2.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1777 2.5286 -2.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1968 3.9201 -2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3482 4.2978 -1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5644 4.2526 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8903 2.9301 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9191 1.8544 -0.6902 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7257 4.6985 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9152 4.1413 -0.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5866 4.2956 -2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0396 3.0186 -3.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2034 4.5781 -3.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0411 4.3240 -4.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1591 1.3443 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3300 2.0812 -0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 -1.2792 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3532 -2.5333 1.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 -1.0396 1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -1.0617 3.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 1.3225 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 1.9470 -1.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 2.3115 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 2.0394 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 3.4080 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 1.9154 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 3.0720 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3723 2.8266 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7631 1.5631 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 1.8816 -2.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 1.1731 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1726 0.9641 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0711 2.2010 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7153 -0.3508 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7144 0.1722 -0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8205 -0.4813 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8625 -0.4688 1.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7975 -1.4188 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7196 -1.7063 3.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6860 -2.6643 3.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2033 -1.0279 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7978 -1.9347 0.5303 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0917 0.3144 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3423 0.7102 0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1032 0.2883 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7784 1.6038 -0.7473 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0014 -3.5789 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3821 -2.9768 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2006 -2.6951 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5007 -1.1272 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1673 -2.6569 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1254 -2.3654 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2335 -0.0827 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0102 -1.3324 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4189 0.8775 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9149 -0.0692 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 -1.5251 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -1.3294 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 0.0937 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -0.1670 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 1.1507 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 -0.6062 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 0.5213 3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -0.8446 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 1.5436 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 -0.5940 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.6127 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 1.6240 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 0.8882 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 1.1096 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7684 2.4379 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 3.1622 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7353 1.8482 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0656 -0.6720 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9838 -1.3294 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3601 -0.9952 3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0887 1.5280 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5100 0.3420 4.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1093 0.8417 4.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5260 -1.6540 2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1027 -0.8134 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7713 -2.4683 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8007 -4.1425 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6207 -4.2354 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1917 -7.1177 1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 -6.0292 2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4401 -5.6617 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4782 -5.2179 4.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3079 -7.5063 4.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0422 -7.1420 2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3605 -7.2441 4.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0271 -4.5623 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6824 -6.3625 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5052 -1.7744 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7872 -0.7591 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5589 -0.5100 -4.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9626 -2.2674 -4.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5786 -1.1890 -3.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4356 -0.8173 -6.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1202 1.6102 -4.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3500 1.5534 -4.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3263 2.9204 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1620 4.2866 -2.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5325 4.9979 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1209 2.7644 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8638 2.9834 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5095 1.1312 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8482 5.8132 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6995 4.7244 -1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2630 5.0042 -3.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6321 2.7553 -3.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0560 5.6936 -3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2481 4.8743 -4.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0571 1.4327 -2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2209 1.8838 -0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6018 -1.1277 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3778 -2.7214 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 -1.8498 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2703 -0.5102 3.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 0.4494 -1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 1.2141 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 3.3128 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 2.4582 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 4.2113 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 3.3677 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 3.6949 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8028 1.8745 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6135 3.9147 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8577 3.5754 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7978 3.6749 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9683 2.9648 0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4948 0.9844 -3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7196 2.3400 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9677 2.6097 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4783 1.9554 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8719 0.7054 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4988 3.1287 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7512 2.0982 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7345 2.2350 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2068 -0.6912 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1061 0.5236 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9638 -1.5238 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5535 -2.3608 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7353 -2.1064 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9817 -0.7907 3.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4403 -3.2233 4.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8416 -0.8807 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9744 -2.8146 0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7814 1.0506 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3132 1.2171 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5841 -0.2098 -1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8415 1.8389 -0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 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 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 27 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 36 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 32 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 58 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 54 67 1 0 67 68 1 0 23 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 16 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 81 83 1 0 83 84 1 0 84 85 1 0 2 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 90 93 1 0 93 94 1 0 93 95 1 0 95 96 1 0 95 97 1 0 97 98 1 0 84 5 1 0 97 88 1 0 83 8 1 0 81 10 1 0 78 11 1 0 76 14 1 0 71 18 1 0 45 25 1 0 67 47 1 0 43 34 1 0 65 56 1 0 1 99 1 0 1100 1 0 1101 1 0 2102 1 0 3103 1 0 3104 1 0 4105 1 0 4106 1 0 6107 1 0 8108 1 0 9109 1 0 9110 1 0 10111 1 0 11112 1 0 12113 1 0 12114 1 0 13115 1 0 13116 1 0 14117 1 0 15118 1 0 15119 1 0 16120 1 0 18121 1 0 20122 1 0 21123 1 0 21124 1 0 22125 1 0 23126 1 0 25127 1 0 27128 1 0 28129 1 0 28130 1 0 29131 1 0 30132 1 0 31133 1 0 32134 1 0 34135 1 0 36136 1 0 37137 1 0 37138 1 0 38139 1 0 39140 1 0 40141 1 0 41142 1 0 42143 1 0 43144 1 0 44145 1 0 45146 1 0 47147 1 0 49148 1 0 50149 1 0 50150 1 0 51151 1 0 52152 1 0 53153 1 0 54154 1 0 56155 1 0 58156 1 0 59157 1 0 59158 1 0 60159 1 0 61160 1 0 62161 1 0 63162 1 0 64163 1 0 65164 1 0 66165 1 0 67166 1 0 68167 1 0 69168 1 0 70169 1 0 71170 1 0 72171 1 0 73172 1 0 74173 1 0 75174 1 0 75175 1 0 77176 1 0 77177 1 0 77178 1 0 78179 1 0 79180 1 0 79181 1 0 80182 1 0 80183 1 0 82184 1 0 82185 1 0 82186 1 0 83187 1 0 84188 1 0 85189 1 0 85190 1 0 85191 1 0 86192 1 0 86193 1 0 88194 1 0 90195 1 0 91196 1 0 91197 1 0 92198 1 0 93199 1 0 94200 1 0 95201 1 0 96202 1 0 97203 1 0 98204 1 0 M END 3D SDF for HMDB0034082 (Capsicoside A)Mrv0541 02241214412D 98108 0 0 0 0 999 V2000 1.9786 5.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 5.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 4.5184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 3.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 3.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 3.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 3.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 4.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 4.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9639 4.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 5.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 2.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 2.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 2.2015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 3.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 3.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 3.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 1.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 0.9639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 0.9639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 0.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -1.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 3.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -1.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4658 -1.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 -1.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8944 -1.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -0.6861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -0.6861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -1.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -1.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -2.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -3.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 4.1058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 4.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 4.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1746 4.0907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9955 4.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 3.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 5.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 4.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 5.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 6.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 6.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 5.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 6.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7792 7.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 8.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 8.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0842 8.0962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5988 7.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9342 6.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7552 6.5891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -6.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -5.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -5.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -5.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -6.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -4.3987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -3.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -4.3987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -5.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -5.6362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -6.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -6.8738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6085 -7.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -8.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3222 -8.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 -3.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4658 -2.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -3.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -4.2337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 -4.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 -5.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0625 -6.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9181 -7.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5603 -7.5970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -3.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -6.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -6.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -7.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -8.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -8.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4915 -3.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3485 -4.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9811 -5.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8367 -5.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4692 -6.5136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7552 -4.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4647 -8.1113 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 43 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 31 32 1 0 0 0 0 31 39 1 0 0 0 0 32 33 1 0 0 0 0 32 78 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 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 40 41 1 0 0 0 0 40 79 1 0 0 0 0 41 68 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 48 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 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 51 54 1 0 0 0 0 52 53 1 0 0 0 0 52 60 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 59 1 0 0 0 0 56 57 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 67 1 0 0 0 0 65 66 1 0 0 0 0 65 70 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 86 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 88 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 90 1 0 0 0 0 75 76 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 81 93 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 83 95 1 0 0 0 0 84 85 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 98 1 0 0 0 0 90 91 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 94 97 1 0 0 0 0 95 96 1 0 0 0 0 M END > <DATABASE_ID> HMDB0034082 > <DATABASE_NAME> hmdb > <SMILES> CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3 > <INCHI_KEY> MFHFOWCCIUBMFM-UHFFFAOYSA-N > <FORMULA> C63H106O35 > <MOLECULAR_WEIGHT> 1423.4947 > <EXACT_MASS> 1422.651465162 > <JCHEM_ACCEPTOR_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 146.3570654841888 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol > <ALOGPS_LOGP> -1.72 > <JCHEM_LOGP> -7.528736117999999 > <ALOGPS_LOGS> -1.91 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.831916126803176 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.42269533452644 > <JCHEM_PKA_STRONGEST_BASIC> -3.6786216354192804 > <JCHEM_POLAR_SURFACE_AREA> 565.0500000000002 > <JCHEM_REFRACTIVITY> 318.76729999999986 > <JCHEM_ROTATABLE_BOND_COUNT> 22 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.77e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0034082 (Capsicoside A)HMDB0034082 RDKit 3D Capsicoside A 204214 0 0 0 0 0 0 0 0999 V2000 13.7160 -2.6781 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9010 -1.4486 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7501 -1.8677 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8022 -0.8134 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0467 -0.1187 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9051 0.4943 0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1356 -0.8669 -0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0279 -0.1716 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7492 -0.7747 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 0.3832 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 0.5805 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 0.3255 1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 0.2567 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3141 0.9954 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 0.0208 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 0.8343 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 0.0544 0.3082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 0.2825 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 1.0830 0.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1418 1.0551 1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9214 2.2949 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3518 2.3997 -0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8511 -0.2431 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0456 -0.1375 0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1309 -0.6761 1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9501 0.3737 1.9421 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9056 -0.2986 2.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6734 0.7439 3.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8120 1.4776 4.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8642 -1.1165 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6967 -0.2969 1.1541 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0913 -2.0822 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5997 -3.0934 1.8171 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0951 -4.3450 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0439 -5.0978 0.9524 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0512 -5.2143 1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9038 -6.0708 1.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -5.4645 0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5449 -5.8638 3.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7960 -7.0168 3.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9555 -6.3127 2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4832 -6.7627 4.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7775 -5.0990 2.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9442 -5.6636 1.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0580 -1.2564 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8114 -0.2100 -0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5953 -0.0585 -1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6993 -0.3922 -2.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5714 -0.2563 -3.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5813 -1.2156 -4.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5038 -1.0050 -5.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2681 1.1785 -4.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1622 1.1699 -4.9643 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9603 2.0199 -2.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1777 2.5286 -2.4661 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1968 3.9201 -2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3482 4.2978 -1.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5644 4.2526 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8903 2.9301 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9191 1.8544 -0.6902 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7257 4.6985 -1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9152 4.1413 -0.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5866 4.2956 -2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0396 3.0186 -3.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2034 4.5781 -3.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0411 4.3240 -4.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1591 1.3443 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3300 2.0812 -0.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 -1.2792 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3532 -2.5333 1.0773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 -1.0396 1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -1.0617 3.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6044 1.3225 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 1.9470 -1.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 2.3115 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 2.0394 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 3.4080 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 1.9154 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 3.0720 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3723 2.8266 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7631 1.5631 -0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7998 1.8816 -2.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1210 1.1731 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1726 0.9641 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0711 2.2010 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7153 -0.3508 -1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7144 0.1722 -0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8205 -0.4813 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8625 -0.4688 1.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7975 -1.4188 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7196 -1.7063 3.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6860 -2.6643 3.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2033 -1.0279 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7978 -1.9347 0.5303 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0917 0.3144 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3423 0.7102 0.2832 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1032 0.2883 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7784 1.6038 -0.7473 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0014 -3.5789 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3821 -2.9768 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2006 -2.6951 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5007 -1.1272 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1673 -2.6569 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1254 -2.3654 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2335 -0.0827 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0102 -1.3324 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4189 0.8775 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9149 -0.0692 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3153 -1.5251 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1200 -1.3294 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 0.0937 -1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -0.1670 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2854 1.1507 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2834 -0.6062 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 0.5213 3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 -0.8446 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 1.5436 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 -0.5940 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.6127 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 1.6240 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5242 0.8882 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 1.1096 2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7684 2.4379 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2452 3.1622 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7353 1.8482 -0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0656 -0.6720 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9838 -1.3294 2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3601 -0.9952 3.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0887 1.5280 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5100 0.3420 4.0689 H 0 0 0 0 0 0 0 0 0 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0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 32 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 49 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 58 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 54 67 1 0 67 68 1 0 23 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 16 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 81 83 1 0 83 84 1 0 84 85 1 0 2 86 1 0 86 87 1 0 87 88 1 0 88 89 1 0 89 90 1 0 90 91 1 0 91 92 1 0 90 93 1 0 93 94 1 0 93 95 1 0 95 96 1 0 95 97 1 0 97 98 1 0 84 5 1 0 97 88 1 0 83 8 1 0 81 10 1 0 78 11 1 0 76 14 1 0 71 18 1 0 45 25 1 0 67 47 1 0 43 34 1 0 65 56 1 0 1 99 1 0 1100 1 0 1101 1 0 2102 1 0 3103 1 0 3104 1 0 4105 1 0 4106 1 0 6107 1 0 8108 1 0 9109 1 0 9110 1 0 10111 1 0 11112 1 0 12113 1 0 12114 1 0 13115 1 0 13116 1 0 14117 1 0 15118 1 0 15119 1 0 16120 1 0 18121 1 0 20122 1 0 21123 1 0 21124 1 0 22125 1 0 23126 1 0 25127 1 0 27128 1 0 28129 1 0 28130 1 0 29131 1 0 30132 1 0 31133 1 0 32134 1 0 34135 1 0 36136 1 0 37137 1 0 37138 1 0 38139 1 0 39140 1 0 40141 1 0 41142 1 0 42143 1 0 43144 1 0 44145 1 0 45146 1 0 47147 1 0 49148 1 0 50149 1 0 50150 1 0 51151 1 0 52152 1 0 53153 1 0 54154 1 0 56155 1 0 58156 1 0 59157 1 0 59158 1 0 60159 1 0 61160 1 0 62161 1 0 63162 1 0 64163 1 0 65164 1 0 66165 1 0 67166 1 0 68167 1 0 69168 1 0 70169 1 0 71170 1 0 72171 1 0 73172 1 0 74173 1 0 75174 1 0 75175 1 0 77176 1 0 77177 1 0 77178 1 0 78179 1 0 79180 1 0 79181 1 0 80182 1 0 80183 1 0 82184 1 0 82185 1 0 82186 1 0 83187 1 0 84188 1 0 85189 1 0 85190 1 0 85191 1 0 86192 1 0 86193 1 0 88194 1 0 90195 1 0 91196 1 0 91197 1 0 92198 1 0 93199 1 0 94200 1 0 95201 1 0 96202 1 0 97203 1 0 98204 1 0 M END PDB for HMDB0034082 (Capsicoside A)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 C UNK 0 3.693 11.145 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 4.171 9.682 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.265 8.434 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.171 7.189 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.265 5.942 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.799 6.419 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.467 5.649 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.867 6.419 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.867 7.959 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.467 8.729 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 1.799 7.959 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.961 9.492 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.467 4.109 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.867 3.339 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.202 4.109 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.535 3.339 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.869 4.109 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.869 5.649 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.535 6.419 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.202 5.649 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.202 7.189 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 -6.201 3.339 0.000 0.00 0.00 O+0 HETATM 23 C UNK 0 -6.201 1.799 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.536 1.029 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -8.871 1.799 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 -4.869 1.029 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -4.869 -0.511 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.535 -1.281 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.535 -2.821 0.000 0.00 0.00 O+0 HETATM 30 O UNK 0 -6.201 6.419 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 -8.871 -2.821 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -10.203 -3.591 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -11.537 -2.821 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -12.870 -3.591 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 -8.871 -1.281 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -7.536 -0.511 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.201 -1.281 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.201 -2.821 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.536 -3.591 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.536 -5.131 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -6.201 -5.901 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 5.634 7.664 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 5.634 9.204 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 7.166 9.045 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 7.793 7.636 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 9.325 7.477 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 9.951 6.070 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 5.955 10.711 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 10.228 8.722 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 9.602 10.128 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 10.508 11.376 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 12.041 11.214 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 12.667 9.807 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 9.882 12.782 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 10.788 14.027 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 10.162 15.434 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 11.065 16.681 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 13.224 15.113 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 12.318 13.868 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 12.944 12.459 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 14.476 12.300 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -8.871 -12.061 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -8.871 -10.521 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.536 -9.751 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -6.201 -10.521 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -6.201 -12.061 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -7.536 -8.211 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -6.201 -7.441 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.869 -8.211 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.869 -9.751 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -3.535 -10.521 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -3.535 -12.061 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 -4.869 -12.831 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.869 -14.371 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.201 -15.141 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 -6.201 -16.681 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 -11.537 -5.901 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -10.203 -5.131 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -8.871 -5.901 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -8.871 -7.903 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 -10.403 -9.189 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -10.136 -10.706 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -11.317 -11.697 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 -11.047 -13.214 0.000 0.00 0.00 C+0 HETATM 85 O UNK 0 -12.246 -14.181 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -3.535 -7.441 0.000 0.00 0.00 O+0 HETATM 87 O UNK 0 -0.867 -12.061 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -2.202 -12.831 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -2.202 -14.371 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -3.535 -15.141 0.000 0.00 0.00 C+0 HETATM 91 O UNK 0 -3.535 -16.681 0.000 0.00 0.00 O+0 HETATM 92 O UNK 0 -12.117 -7.146 0.000 0.00 0.00 O+0 HETATM 93 C UNK 0 -11.851 -8.663 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 -13.031 -9.653 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 -12.762 -11.171 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -13.943 -12.159 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -14.476 -9.127 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -0.867 -15.141 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 43 CONECT 3 2 4 11 CONECT 4 3 5 42 CONECT 5 4 6 CONECT 6 5 7 11 CONECT 7 6 8 13 CONECT 8 7 9 20 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 3 6 10 12 CONECT 12 11 CONECT 13 7 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 CONECT 17 16 18 22 CONECT 18 17 19 30 CONECT 19 18 20 CONECT 20 8 15 19 21 CONECT 21 20 CONECT 22 17 23 CONECT 23 22 24 26 CONECT 24 23 25 36 CONECT 25 24 CONECT 26 23 27 CONECT 27 26 28 37 CONECT 28 27 29 CONECT 29 28 CONECT 30 18 CONECT 31 32 39 CONECT 32 31 33 78 CONECT 33 32 34 CONECT 34 33 CONECT 35 36 CONECT 36 24 35 37 CONECT 37 27 36 38 CONECT 38 37 39 CONECT 39 31 38 40 CONECT 40 39 41 79 CONECT 41 40 68 CONECT 42 4 43 CONECT 43 2 42 44 48 CONECT 44 43 45 CONECT 45 44 46 CONECT 46 45 47 49 CONECT 47 46 CONECT 48 43 CONECT 49 46 50 CONECT 50 49 51 CONECT 51 50 52 54 CONECT 52 51 53 60 CONECT 53 52 CONECT 54 51 55 CONECT 55 54 56 59 CONECT 56 55 57 CONECT 57 56 CONECT 58 59 CONECT 59 55 58 60 CONECT 60 52 59 61 CONECT 61 60 CONECT 62 63 CONECT 63 62 64 CONECT 64 63 65 67 CONECT 65 64 66 70 CONECT 66 65 CONECT 67 64 68 CONECT 68 41 67 69 CONECT 69 68 70 86 CONECT 70 65 69 71 CONECT 71 70 72 CONECT 72 71 73 88 CONECT 73 72 74 CONECT 74 73 75 90 CONECT 75 74 76 CONECT 76 75 CONECT 77 78 CONECT 78 32 77 79 CONECT 79 40 78 80 CONECT 80 79 81 CONECT 81 80 82 93 CONECT 82 81 83 CONECT 83 82 84 95 CONECT 84 83 85 CONECT 85 84 CONECT 86 69 CONECT 87 88 CONECT 88 72 87 89 CONECT 89 88 90 98 CONECT 90 74 89 91 CONECT 91 90 CONECT 92 93 CONECT 93 81 92 94 CONECT 94 93 95 97 CONECT 95 83 94 96 CONECT 96 95 CONECT 97 94 CONECT 98 89 MASTER 0 0 0 0 0 0 0 0 98 0 216 0 END 3D PDB for HMDB0034082 (Capsicoside A)COMPND HMDB0034082 HETATM 1 C1 UNL 1 13.716 -2.678 -0.297 1.00 0.00 C HETATM 2 C2 UNL 1 12.901 -1.449 -0.587 1.00 0.00 C HETATM 3 C3 UNL 1 11.750 -1.868 -1.456 1.00 0.00 C HETATM 4 C4 UNL 1 10.802 -0.813 -1.873 1.00 0.00 C HETATM 5 C5 UNL 1 10.047 -0.119 -0.768 1.00 0.00 C HETATM 6 O1 UNL 1 10.905 0.494 0.150 1.00 0.00 O HETATM 7 O2 UNL 1 9.136 -0.867 -0.108 1.00 0.00 O HETATM 8 C6 UNL 1 8.028 -0.172 0.251 1.00 0.00 C HETATM 9 C7 UNL 1 6.749 -0.775 -0.329 1.00 0.00 C HETATM 10 C8 UNL 1 5.875 0.383 -0.706 1.00 0.00 C HETATM 11 C9 UNL 1 4.659 0.581 0.095 1.00 0.00 C HETATM 12 C10 UNL 1 4.739 0.325 1.571 1.00 0.00 C HETATM 13 C11 UNL 1 3.366 0.257 2.188 1.00 0.00 C HETATM 14 C12 UNL 1 2.314 0.995 1.455 1.00 0.00 C HETATM 15 C13 UNL 1 1.238 0.021 1.013 1.00 0.00 C HETATM 16 C14 UNL 1 0.044 0.834 0.462 1.00 0.00 C HETATM 17 O3 UNL 1 -1.062 0.054 0.308 1.00 0.00 O HETATM 18 C15 UNL 1 -1.993 0.283 1.297 1.00 0.00 C HETATM 19 O4 UNL 1 -3.024 1.083 0.708 1.00 0.00 O HETATM 20 C16 UNL 1 -4.142 1.055 1.577 1.00 0.00 C HETATM 21 C17 UNL 1 -4.921 2.295 1.317 1.00 0.00 C HETATM 22 O5 UNL 1 -5.352 2.400 -0.017 1.00 0.00 O HETATM 23 C18 UNL 1 -4.851 -0.243 1.397 1.00 0.00 C HETATM 24 O6 UNL 1 -6.046 -0.138 0.769 1.00 0.00 O HETATM 25 C19 UNL 1 -7.131 -0.676 1.348 1.00 0.00 C HETATM 26 O7 UNL 1 -7.950 0.374 1.942 1.00 0.00 O HETATM 27 C20 UNL 1 -8.906 -0.299 2.723 1.00 0.00 C HETATM 28 C21 UNL 1 -9.673 0.744 3.496 1.00 0.00 C HETATM 29 O8 UNL 1 -8.812 1.478 4.343 1.00 0.00 O HETATM 30 C22 UNL 1 -9.864 -1.116 1.925 1.00 0.00 C HETATM 31 O9 UNL 1 -10.697 -0.297 1.154 1.00 0.00 O HETATM 32 C23 UNL 1 -9.091 -2.082 1.038 1.00 0.00 C HETATM 33 O10 UNL 1 -8.600 -3.093 1.817 1.00 0.00 O HETATM 34 C24 UNL 1 -9.095 -4.345 1.446 1.00 0.00 C HETATM 35 O11 UNL 1 -8.044 -5.098 0.952 1.00 0.00 O HETATM 36 C25 UNL 1 -7.051 -5.214 1.902 1.00 0.00 C HETATM 37 C26 UNL 1 -5.904 -6.071 1.381 1.00 0.00 C HETATM 38 O12 UNL 1 -5.403 -5.465 0.230 1.00 0.00 O HETATM 39 C27 UNL 1 -7.545 -5.864 3.178 1.00 0.00 C HETATM 40 O13 UNL 1 -6.796 -7.017 3.485 1.00 0.00 O HETATM 41 C28 UNL 1 -8.955 -6.313 2.976 1.00 0.00 C HETATM 42 O14 UNL 1 -9.483 -6.763 4.191 1.00 0.00 O HETATM 43 C29 UNL 1 -9.778 -5.099 2.528 1.00 0.00 C HETATM 44 O15 UNL 1 -10.944 -5.664 1.951 1.00 0.00 O HETATM 45 C30 UNL 1 -8.058 -1.256 0.309 1.00 0.00 C HETATM 46 O16 UNL 1 -8.811 -0.210 -0.264 1.00 0.00 O HETATM 47 C31 UNL 1 -8.595 -0.058 -1.631 1.00 0.00 C HETATM 48 O17 UNL 1 -9.699 -0.392 -2.376 1.00 0.00 O HETATM 49 C32 UNL 1 -9.571 -0.256 -3.728 1.00 0.00 C HETATM 50 C33 UNL 1 -8.581 -1.216 -4.346 1.00 0.00 C HETATM 51 O18 UNL 1 -8.504 -1.005 -5.747 1.00 0.00 O HETATM 52 C34 UNL 1 -9.268 1.178 -4.124 1.00 0.00 C HETATM 53 O19 UNL 1 -8.162 1.170 -4.964 1.00 0.00 O HETATM 54 C35 UNL 1 -8.960 2.020 -2.930 1.00 0.00 C HETATM 55 O20 UNL 1 -10.178 2.529 -2.466 1.00 0.00 O HETATM 56 C36 UNL 1 -10.197 3.920 -2.419 1.00 0.00 C HETATM 57 O21 UNL 1 -10.348 4.298 -1.120 1.00 0.00 O HETATM 58 C37 UNL 1 -11.564 4.253 -0.532 1.00 0.00 C HETATM 59 C38 UNL 1 -11.890 2.930 0.177 1.00 0.00 C HETATM 60 O22 UNL 1 -11.919 1.854 -0.690 1.00 0.00 O HETATM 61 C39 UNL 1 -12.726 4.698 -1.374 1.00 0.00 C HETATM 62 O23 UNL 1 -13.915 4.141 -0.907 1.00 0.00 O HETATM 63 C40 UNL 1 -12.587 4.296 -2.822 1.00 0.00 C HETATM 64 O24 UNL 1 -13.040 3.019 -3.089 1.00 0.00 O HETATM 65 C41 UNL 1 -11.203 4.578 -3.292 1.00 0.00 C HETATM 66 O25 UNL 1 -11.041 4.324 -4.654 1.00 0.00 O HETATM 67 C42 UNL 1 -8.159 1.344 -1.851 1.00 0.00 C HETATM 68 O26 UNL 1 -8.330 2.081 -0.639 1.00 0.00 O HETATM 69 C43 UNL 1 -3.876 -1.279 0.838 1.00 0.00 C HETATM 70 O27 UNL 1 -4.353 -2.533 1.077 1.00 0.00 O HETATM 71 C44 UNL 1 -2.590 -1.040 1.692 1.00 0.00 C HETATM 72 O28 UNL 1 -2.881 -1.062 3.034 1.00 0.00 O HETATM 73 C45 UNL 1 0.604 1.323 -0.848 1.00 0.00 C HETATM 74 O29 UNL 1 -0.422 1.947 -1.579 1.00 0.00 O HETATM 75 C46 UNL 1 1.657 2.312 -0.599 1.00 0.00 C HETATM 76 C47 UNL 1 2.666 2.039 0.492 1.00 0.00 C HETATM 77 C48 UNL 1 2.725 3.408 1.235 1.00 0.00 C HETATM 78 C49 UNL 1 4.012 1.915 -0.173 1.00 0.00 C HETATM 79 C50 UNL 1 4.929 3.072 -0.004 1.00 0.00 C HETATM 80 C51 UNL 1 6.372 2.827 -0.245 1.00 0.00 C HETATM 81 C52 UNL 1 6.763 1.563 -0.931 1.00 0.00 C HETATM 82 C53 UNL 1 6.800 1.882 -2.440 1.00 0.00 C HETATM 83 C54 UNL 1 8.121 1.173 -0.406 1.00 0.00 C HETATM 84 C55 UNL 1 9.173 0.964 -1.434 1.00 0.00 C HETATM 85 C56 UNL 1 10.071 2.201 -1.514 1.00 0.00 C HETATM 86 C57 UNL 1 13.715 -0.351 -1.112 1.00 0.00 C HETATM 87 O30 UNL 1 14.714 0.172 -0.385 1.00 0.00 O HETATM 88 C58 UNL 1 15.820 -0.481 -0.005 1.00 0.00 C HETATM 89 O31 UNL 1 15.862 -0.469 1.407 1.00 0.00 O HETATM 90 C59 UNL 1 16.798 -1.419 1.797 1.00 0.00 C HETATM 91 C60 UNL 1 16.720 -1.706 3.284 1.00 0.00 C HETATM 92 O32 UNL 1 17.686 -2.664 3.591 1.00 0.00 O HETATM 93 C61 UNL 1 18.203 -1.028 1.389 1.00 0.00 C HETATM 94 O33 UNL 1 18.798 -1.935 0.530 1.00 0.00 O HETATM 95 C62 UNL 1 18.092 0.314 0.707 1.00 0.00 C HETATM 96 O34 UNL 1 19.342 0.710 0.283 1.00 0.00 O HETATM 97 C63 UNL 1 17.103 0.288 -0.432 1.00 0.00 C HETATM 98 O35 UNL 1 16.778 1.604 -0.747 1.00 0.00 O HETATM 99 H1 UNL 1 13.001 -3.579 -0.236 1.00 0.00 H HETATM 100 H2 UNL 1 14.382 -2.977 -1.134 1.00 0.00 H HETATM 101 H3 UNL 1 14.201 -2.695 0.691 1.00 0.00 H HETATM 102 H4 UNL 1 12.501 -1.127 0.422 1.00 0.00 H HETATM 103 H5 UNL 1 11.167 -2.657 -0.912 1.00 0.00 H HETATM 104 H6 UNL 1 12.125 -2.365 -2.374 1.00 0.00 H HETATM 105 H7 UNL 1 11.234 -0.083 -2.604 1.00 0.00 H HETATM 106 H8 UNL 1 10.010 -1.332 -2.496 1.00 0.00 H HETATM 107 H9 UNL 1 10.419 0.878 0.895 1.00 0.00 H HETATM 108 H10 UNL 1 7.915 -0.069 1.369 1.00 0.00 H HETATM 109 H11 UNL 1 6.315 -1.525 0.320 1.00 0.00 H HETATM 110 H12 UNL 1 7.120 -1.329 -1.246 1.00 0.00 H HETATM 111 H13 UNL 1 5.493 0.094 -1.752 1.00 0.00 H HETATM 112 H14 UNL 1 3.882 -0.167 -0.272 1.00 0.00 H HETATM 113 H15 UNL 1 5.285 1.151 2.070 1.00 0.00 H HETATM 114 H16 UNL 1 5.283 -0.606 1.821 1.00 0.00 H HETATM 115 H17 UNL 1 3.481 0.521 3.264 1.00 0.00 H HETATM 116 H18 UNL 1 3.106 -0.845 2.239 1.00 0.00 H HETATM 117 H19 UNL 1 1.753 1.544 2.304 1.00 0.00 H HETATM 118 H20 UNL 1 0.834 -0.594 1.823 1.00 0.00 H HETATM 119 H21 UNL 1 1.588 -0.613 0.197 1.00 0.00 H HETATM 120 H22 UNL 1 -0.052 1.624 1.233 1.00 0.00 H HETATM 121 H23 UNL 1 -1.524 0.888 2.089 1.00 0.00 H HETATM 122 H24 UNL 1 -3.725 1.110 2.590 1.00 0.00 H HETATM 123 H25 UNL 1 -5.768 2.438 2.025 1.00 0.00 H HETATM 124 H26 UNL 1 -4.245 3.162 1.475 1.00 0.00 H HETATM 125 H27 UNL 1 -4.735 1.848 -0.570 1.00 0.00 H HETATM 126 H28 UNL 1 -5.066 -0.672 2.409 1.00 0.00 H HETATM 127 H29 UNL 1 -6.984 -1.329 2.227 1.00 0.00 H HETATM 128 H30 UNL 1 -8.360 -0.995 3.406 1.00 0.00 H HETATM 129 H31 UNL 1 -10.089 1.528 2.801 1.00 0.00 H HETATM 130 H32 UNL 1 -10.510 0.342 4.069 1.00 0.00 H HETATM 131 H33 UNL 1 -8.109 0.842 4.684 1.00 0.00 H HETATM 132 H34 UNL 1 -10.526 -1.654 2.635 1.00 0.00 H HETATM 133 H35 UNL 1 -11.103 -0.813 0.441 1.00 0.00 H HETATM 134 H36 UNL 1 -9.771 -2.468 0.227 1.00 0.00 H HETATM 135 H37 UNL 1 -9.801 -4.143 0.596 1.00 0.00 H HETATM 136 H38 UNL 1 -6.621 -4.235 2.175 1.00 0.00 H HETATM 137 H39 UNL 1 -6.192 -7.118 1.248 1.00 0.00 H HETATM 138 H40 UNL 1 -5.099 -6.029 2.136 1.00 0.00 H HETATM 139 H41 UNL 1 -4.440 -5.662 0.113 1.00 0.00 H HETATM 140 H42 UNL 1 -7.478 -5.218 4.059 1.00 0.00 H HETATM 141 H43 UNL 1 -7.308 -7.506 4.165 1.00 0.00 H HETATM 142 H44 UNL 1 -9.042 -7.142 2.236 1.00 0.00 H HETATM 143 H45 UNL 1 -10.361 -7.244 4.020 1.00 0.00 H HETATM 144 H46 UNL 1 -10.027 -4.562 3.437 1.00 0.00 H HETATM 145 H47 UNL 1 -10.682 -6.362 1.290 1.00 0.00 H HETATM 146 H48 UNL 1 -7.505 -1.774 -0.481 1.00 0.00 H HETATM 147 H49 UNL 1 -7.787 -0.759 -1.980 1.00 0.00 H HETATM 148 H50 UNL 1 -10.559 -0.510 -4.171 1.00 0.00 H HETATM 149 H51 UNL 1 -8.963 -2.267 -4.266 1.00 0.00 H HETATM 150 H52 UNL 1 -7.579 -1.189 -3.906 1.00 0.00 H HETATM 151 H53 UNL 1 -9.436 -0.817 -6.013 1.00 0.00 H HETATM 152 H54 UNL 1 -10.120 1.610 -4.727 1.00 0.00 H HETATM 153 H55 UNL 1 -7.350 1.553 -4.569 1.00 0.00 H HETATM 154 H56 UNL 1 -8.326 2.920 -3.215 1.00 0.00 H HETATM 155 H57 UNL 1 -9.162 4.287 -2.731 1.00 0.00 H HETATM 156 H58 UNL 1 -11.533 4.998 0.324 1.00 0.00 H HETATM 157 H59 UNL 1 -11.121 2.764 0.995 1.00 0.00 H HETATM 158 H60 UNL 1 -12.864 2.983 0.694 1.00 0.00 H HETATM 159 H61 UNL 1 -12.509 1.131 -0.434 1.00 0.00 H HETATM 160 H62 UNL 1 -12.848 5.813 -1.313 1.00 0.00 H HETATM 161 H63 UNL 1 -14.700 4.724 -1.119 1.00 0.00 H HETATM 162 H64 UNL 1 -13.263 5.004 -3.388 1.00 0.00 H HETATM 163 H65 UNL 1 -12.632 2.755 -3.973 1.00 0.00 H HETATM 164 H66 UNL 1 -11.056 5.694 -3.173 1.00 0.00 H HETATM 165 H67 UNL 1 -10.248 4.874 -4.932 1.00 0.00 H HETATM 166 H68 UNL 1 -7.057 1.433 -2.045 1.00 0.00 H HETATM 167 H69 UNL 1 -9.221 1.884 -0.272 1.00 0.00 H HETATM 168 H70 UNL 1 -3.602 -1.128 -0.193 1.00 0.00 H HETATM 169 H71 UNL 1 -4.378 -2.721 2.067 1.00 0.00 H HETATM 170 H72 UNL 1 -1.854 -1.850 1.485 1.00 0.00 H HETATM 171 H73 UNL 1 -2.270 -0.510 3.571 1.00 0.00 H HETATM 172 H74 UNL 1 1.008 0.449 -1.449 1.00 0.00 H HETATM 173 H75 UNL 1 -1.053 1.214 -1.872 1.00 0.00 H HETATM 174 H76 UNL 1 1.150 3.313 -0.484 1.00 0.00 H HETATM 175 H77 UNL 1 2.188 2.458 -1.599 1.00 0.00 H HETATM 176 H78 UNL 1 3.067 4.211 0.573 1.00 0.00 H HETATM 177 H79 UNL 1 3.291 3.368 2.149 1.00 0.00 H HETATM 178 H80 UNL 1 1.677 3.695 1.512 1.00 0.00 H HETATM 179 H81 UNL 1 3.803 1.874 -1.299 1.00 0.00 H HETATM 180 H82 UNL 1 4.613 3.915 -0.699 1.00 0.00 H HETATM 181 H83 UNL 1 4.858 3.575 1.013 1.00 0.00 H HETATM 182 H84 UNL 1 6.798 3.675 -0.870 1.00 0.00 H HETATM 183 H85 UNL 1 6.968 2.965 0.726 1.00 0.00 H HETATM 184 H86 UNL 1 6.495 0.984 -3.019 1.00 0.00 H HETATM 185 H87 UNL 1 7.720 2.340 -2.771 1.00 0.00 H HETATM 186 H88 UNL 1 5.968 2.610 -2.602 1.00 0.00 H HETATM 187 H89 UNL 1 8.478 1.955 0.326 1.00 0.00 H HETATM 188 H90 UNL 1 8.872 0.705 -2.437 1.00 0.00 H HETATM 189 H91 UNL 1 9.499 3.129 -1.509 1.00 0.00 H HETATM 190 H92 UNL 1 10.751 2.098 -2.385 1.00 0.00 H HETATM 191 H93 UNL 1 10.735 2.235 -0.615 1.00 0.00 H HETATM 192 H94 UNL 1 14.207 -0.691 -2.103 1.00 0.00 H HETATM 193 H95 UNL 1 13.106 0.524 -1.487 1.00 0.00 H HETATM 194 H96 UNL 1 15.964 -1.524 -0.288 1.00 0.00 H HETATM 195 H97 UNL 1 16.553 -2.361 1.268 1.00 0.00 H HETATM 196 H98 UNL 1 15.735 -2.106 3.559 1.00 0.00 H HETATM 197 H99 UNL 1 16.982 -0.791 3.868 1.00 0.00 H HETATM 198 HA0 UNL 1 17.440 -3.223 4.354 1.00 0.00 H HETATM 199 HA1 UNL 1 18.842 -0.881 2.288 1.00 0.00 H HETATM 200 HA2 UNL 1 18.974 -2.815 0.968 1.00 0.00 H HETATM 201 HA3 UNL 1 17.781 1.051 1.506 1.00 0.00 H HETATM 202 HA4 UNL 1 19.313 1.217 -0.572 1.00 0.00 H HETATM 203 HA5 UNL 1 17.584 -0.210 -1.295 1.00 0.00 H HETATM 204 HA6 UNL 1 15.842 1.839 -0.521 1.00 0.00 H CONECT 1 2 99 100 101 CONECT 2 3 86 102 CONECT 3 4 103 104 CONECT 4 5 105 106 CONECT 5 6 7 84 CONECT 6 107 CONECT 7 8 CONECT 8 9 83 108 CONECT 9 10 109 110 CONECT 10 11 81 111 CONECT 11 12 78 112 CONECT 12 13 113 114 CONECT 13 14 115 116 CONECT 14 15 76 117 CONECT 15 16 118 119 CONECT 16 17 73 120 CONECT 17 18 CONECT 18 19 71 121 CONECT 19 20 CONECT 20 21 23 122 CONECT 21 22 123 124 CONECT 22 125 CONECT 23 24 69 126 CONECT 24 25 CONECT 25 26 45 127 CONECT 26 27 CONECT 27 28 30 128 CONECT 28 29 129 130 CONECT 29 131 CONECT 30 31 32 132 CONECT 31 133 CONECT 32 33 45 134 CONECT 33 34 CONECT 34 35 43 135 CONECT 35 36 CONECT 36 37 39 136 CONECT 37 38 137 138 CONECT 38 139 CONECT 39 40 41 140 CONECT 40 141 CONECT 41 42 43 142 CONECT 42 143 CONECT 43 44 144 CONECT 44 145 CONECT 45 46 146 CONECT 46 47 CONECT 47 48 67 147 CONECT 48 49 CONECT 49 50 52 148 CONECT 50 51 149 150 CONECT 51 151 CONECT 52 53 54 152 CONECT 53 153 CONECT 54 55 67 154 CONECT 55 56 CONECT 56 57 65 155 CONECT 57 58 CONECT 58 59 61 156 CONECT 59 60 157 158 CONECT 60 159 CONECT 61 62 63 160 CONECT 62 161 CONECT 63 64 65 162 CONECT 64 163 CONECT 65 66 164 CONECT 66 165 CONECT 67 68 166 CONECT 68 167 CONECT 69 70 71 168 CONECT 70 169 CONECT 71 72 170 CONECT 72 171 CONECT 73 74 75 172 CONECT 74 173 CONECT 75 76 174 175 CONECT 76 77 78 CONECT 77 176 177 178 CONECT 78 79 179 CONECT 79 80 180 181 CONECT 80 81 182 183 CONECT 81 82 83 CONECT 82 184 185 186 CONECT 83 84 187 CONECT 84 85 188 CONECT 85 189 190 191 CONECT 86 87 192 193 CONECT 87 88 CONECT 88 89 97 194 CONECT 89 90 CONECT 90 91 93 195 CONECT 91 92 196 197 CONECT 92 198 CONECT 93 94 95 199 CONECT 94 200 CONECT 95 96 97 201 CONECT 96 202 CONECT 97 98 203 CONECT 98 204 END SMILES for HMDB0034082 (Capsicoside A)CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O INCHI for HMDB0034082 (Capsicoside A)InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3 3D Structure for HMDB0034082 (Capsicoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C63H106O35 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1423.4947 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1422.651465162 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-[(3-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-[(6-{[6,15-dihydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan-16-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 54999-56-3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-56-49(83)45(79)51(35(19-69)93-56)94-60-54(53(41(75)34(18-68)92-60)96-58-48(82)44(78)39(73)32(16-66)90-58)97-59-50(84)52(40(74)33(17-67)91-59)95-57-47(81)43(77)38(72)31(15-65)89-57/h21-60,64-85H,5-20H2,1-4H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MFHFOWCCIUBMFM-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 Kovats Retention IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR 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 | FDB012341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00003566 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131751524 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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