Showing metabocard for Castacrenin D (HMDB0031903)
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 17:46:21 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:53:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0031903 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Castacrenin D | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Castacrenin D belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Castacrenin D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, castacrenin D has been detected, but not quantified in, nuts. This could make castacrenin D a potential biomarker for the consumption of these foods. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0031903 (Castacrenin D)Mrv0541 02241218492D 78 87 0 0 0 0 999 V2000 -4.4036 0.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4036 -0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 -0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 0.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 -2.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -2.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1200 -1.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1200 -3.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -3.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1186 -0.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 1.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 -0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 0.5631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 -2.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 -1.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 -0.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -1.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -1.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -3.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -3.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -3.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 -0.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 -0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 -1.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 1.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 1.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -0.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 -0.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 2.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 3.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 2.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 1.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 0.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 3.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5823 3.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 3.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 3.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 3.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 19 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 41 42 2 0 0 0 0 41 46 1 0 0 0 0 42 43 1 0 0 0 0 42 54 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 52 1 0 0 0 0 45 46 2 0 0 0 0 45 72 1 0 0 0 0 46 48 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 50 51 1 0 0 0 0 50 55 1 0 0 0 0 51 58 1 0 0 0 0 51 60 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 59 2 0 0 0 0 57 58 2 0 0 0 0 57 72 1 0 0 0 0 58 75 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 61 71 1 0 0 0 0 62 63 2 0 0 0 0 62 70 1 0 0 0 0 63 64 1 0 0 0 0 63 69 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 73 78 1 0 0 0 0 74 75 2 0 0 0 0 74 77 1 0 0 0 0 75 76 1 0 0 0 0 M END 3D MOL for HMDB0031903 (Castacrenin D)HMDB0031903 RDKit 3D Castacrenin D 108117 0 0 0 0 0 0 0 0999 V2000 5.9517 -1.9341 -0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -1.2976 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 -2.0811 0.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 -1.5027 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 -1.8072 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 -2.3069 0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -3.5619 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -3.9368 2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -4.6010 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 -5.6147 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 -6.5913 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -7.5711 -1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -6.5899 -1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 -7.5602 -2.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -5.6239 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 -5.6886 -1.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 -4.5973 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 -3.8137 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 -4.5035 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -5.8753 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 -3.8411 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 -4.5870 0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -2.4593 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9264 -1.7804 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 -1.7735 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -2.4251 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 -1.5953 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 -1.3646 1.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 -1.0330 -0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 -0.3507 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -0.3081 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 0.5356 0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 0.7574 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 0.3789 2.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 1.4062 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 1.8958 3.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 2.6243 3.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 3.0580 5.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 2.8821 2.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 3.6352 3.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3732 2.4359 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 2.7815 0.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 1.6759 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 1.2766 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7529 0.0692 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 0.1081 -2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 1.2414 -3.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 1.1956 -4.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 2.4451 -2.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 3.5832 -3.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 2.4358 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 3.7233 -0.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 0.7741 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 0.1388 -2.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 -0.6434 -1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 -1.7614 -2.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 0.0992 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5186 -0.2813 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1356 0.5165 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 0.0297 1.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 1.8306 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3023 2.7238 1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 2.2736 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 3.6302 0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 1.4114 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 1.9033 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 2.9050 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 4.0583 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 4.3715 -2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 3.5642 -3.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 5.6468 -2.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 5.0148 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 4.8383 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 5.7533 1.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 3.6716 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.4653 2.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 2.7599 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 1.6025 1.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 -1.6397 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -0.4804 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -2.2873 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -5.7009 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -7.5493 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -8.2775 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 -6.3666 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 -6.5864 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7681 -4.1041 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8340 -2.1616 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -1.2110 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 -0.0680 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 1.6873 3.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 2.8293 5.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4412 3.9425 4.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 3.3180 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -0.8147 -2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4501 2.0590 -5.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9066 4.5007 -2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 4.5745 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 1.1012 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6557 0.5131 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 2.4252 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 4.2052 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 2.4065 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 6.4158 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 5.9181 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 5.5593 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 2.6361 3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 1.2906 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 37 39 2 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 2 0 51 52 1 0 30 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 65 66 1 0 66 67 1 0 67 68 2 0 68 69 1 0 69 70 2 0 69 71 1 0 68 72 1 0 72 73 2 0 73 74 1 0 73 75 1 0 75 76 1 0 75 77 2 0 77 78 1 0 45 2 1 0 66 53 1 0 77 67 1 0 31 5 1 0 43 35 1 0 51 44 1 0 65 57 1 0 17 9 1 0 26 18 1 0 58 25 1 0 4 79 1 0 4 80 1 0 5 81 1 0 10 82 1 0 12 83 1 0 14 84 1 0 16 85 1 0 20 86 1 0 22 87 1 0 24 88 1 0 30 89 1 0 31 90 1 0 36 91 1 0 38 92 1 0 40 93 1 0 42 94 1 0 46 95 1 0 48 96 1 0 50 97 1 0 52 98 1 0 53 99 1 0 60100 1 0 62101 1 0 64102 1 0 66103 1 0 71104 1 0 72105 1 0 74106 1 0 76107 1 0 78108 1 0 M END 3D SDF for HMDB0031903 (Castacrenin D)Mrv0541 02241218492D 78 87 0 0 0 0 999 V2000 -4.4036 0.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4036 -0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 -0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9777 0.5631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4049 -2.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -2.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1200 -1.5008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1200 -3.1522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 -3.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1186 -0.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 0.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 1.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 -0.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 0.5631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 -2.7383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 -1.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3276 -0.2618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -1.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -1.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 -0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -2.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -3.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -3.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -3.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -1.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 -0.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 -0.6496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 -1.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 1.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 1.0361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -0.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 0.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 0.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 -0.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 2.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 3.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 2.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 1.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 0.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 3.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 3.9773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5823 3.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7108 2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 2.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 3.5538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0013 3.9621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 3.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 19 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 41 42 2 0 0 0 0 41 46 1 0 0 0 0 42 43 1 0 0 0 0 42 54 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 52 1 0 0 0 0 45 46 2 0 0 0 0 45 72 1 0 0 0 0 46 48 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 50 51 1 0 0 0 0 50 55 1 0 0 0 0 51 58 1 0 0 0 0 51 60 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 59 2 0 0 0 0 57 58 2 0 0 0 0 57 72 1 0 0 0 0 58 75 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 61 71 1 0 0 0 0 62 63 2 0 0 0 0 62 70 1 0 0 0 0 63 64 1 0 0 0 0 63 69 1 0 0 0 0 64 65 2 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 2 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 73 78 1 0 0 0 0 74 75 2 0 0 0 0 74 77 1 0 0 0 0 75 76 1 0 0 0 0 M END > <DATABASE_ID> HMDB0031903 > <DATABASE_NAME> hmdb > <SMILES> OC(=O)C1=CC(O)=C(O)C(O)=C1C1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O > <INCHI_IDENTIFIER> InChI=1S/C48H30O30/c49-10-1-6(43(67)68)15(30(57)26(10)53)23-22-25-21(36(63)39(66)37(22)64)20-24-19(34(61)38(65)35(20)62)18-9(4-13(52)29(56)33(18)60)45(70)75-14-5-74-44(69)7-2-11(50)27(54)31(58)16(7)17-8(3-12(51)28(55)32(17)59)46(71)76-40(14)42(78-48(24)73)41(23)77-47(25)72/h1-4,14,23,40-42,49-66H,5H2,(H,67,68) > <INCHI_KEY> VARQYHJHQAIRAT-UHFFFAOYSA-N > <FORMULA> C48H30O30 > <MOLECULAR_WEIGHT> 1086.7338 > <EXACT_MASS> 1086.08218962 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_AVERAGE_POLARIZABILITY> 94.12078065648207 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 19 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3,4,5-trihydroxy-2-{7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaen-46-yl}benzoic acid > <ALOGPS_LOGP> 3.27 > <JCHEM_LOGP> 3.1905934680000003 > <ALOGPS_LOGS> -2.26 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 7.180361589905157 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.7048107786465407 > <JCHEM_PKA_STRONGEST_BASIC> -6.177284532776565 > <JCHEM_POLAR_SURFACE_AREA> 532.9400000000002 > <JCHEM_REFRACTIVITY> 249.2445000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.01e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 3,4,5-trihydroxy-2-{7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaen-46-yl}benzoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0031903 (Castacrenin D)HMDB0031903 RDKit 3D Castacrenin D 108117 0 0 0 0 0 0 0 0999 V2000 5.9517 -1.9341 -0.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 -1.2976 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8957 -2.0811 0.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 -1.5027 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4218 -1.8072 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 -2.3069 0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 -3.5619 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -3.9368 2.0502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -4.6010 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 -5.6147 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 -6.5913 -1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -7.5711 -1.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5373 -6.5899 -1.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 -7.5602 -2.4645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3998 -5.6239 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 -5.6886 -1.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 -4.5973 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 -3.8137 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 -4.5035 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -5.8753 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 -3.8411 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8977 -4.5870 0.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7414 -2.4593 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9264 -1.7804 0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 -1.7735 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -2.4251 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 -1.5953 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7396 -1.3646 1.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3048 -1.0330 -0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5006 -0.3507 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -0.3081 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 0.5356 0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 0.7574 1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 0.3789 2.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 1.4062 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 1.8958 3.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 2.6243 3.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 3.0580 5.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 2.8821 2.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 3.6352 3.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3732 2.4359 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4788 2.7815 0.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 1.6759 1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 1.2766 -0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7529 0.0692 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 0.1081 -2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 1.2414 -3.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 1.1956 -4.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 2.4451 -2.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 3.5832 -3.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 2.4358 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4906 3.7233 -0.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0034 0.7741 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 0.1388 -2.6935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 -0.6434 -1.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9685 -1.7614 -2.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 0.0992 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5186 -0.2813 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1356 0.5165 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 0.0297 1.7831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 1.8306 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3023 2.7238 1.9555 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 2.2736 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 3.6302 0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 1.4114 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 1.9033 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 2.9050 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 4.0583 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 4.3715 -2.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0604 3.5642 -3.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 5.6468 -2.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 5.0148 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 4.8383 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9365 5.7533 1.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 3.6716 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0046 3.4653 2.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8441 2.7599 0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3219 1.6025 1.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 -1.6397 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -0.4804 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -2.2873 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1442 -5.7009 0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6134 -7.5493 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 -8.2775 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 -6.3666 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 -6.5864 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7681 -4.1041 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8340 -2.1616 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3715 -1.2110 -1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 -0.0680 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 1.6873 3.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 2.8293 5.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4412 3.9425 4.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 3.3180 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -0.8147 -2.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4501 2.0590 -5.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9066 4.5007 -2.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5386 4.5745 -1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2565 1.1012 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6557 0.5131 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0487 2.4252 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 4.2052 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 2.4065 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9443 6.4158 -2.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4389 5.9181 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0568 5.5593 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 2.6361 3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 1.2906 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 37 39 2 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 2 0 51 52 1 0 30 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 65 66 1 0 66 67 1 0 67 68 2 0 68 69 1 0 69 70 2 0 69 71 1 0 68 72 1 0 72 73 2 0 73 74 1 0 73 75 1 0 75 76 1 0 75 77 2 0 77 78 1 0 45 2 1 0 66 53 1 0 77 67 1 0 31 5 1 0 43 35 1 0 51 44 1 0 65 57 1 0 17 9 1 0 26 18 1 0 58 25 1 0 4 79 1 0 4 80 1 0 5 81 1 0 10 82 1 0 12 83 1 0 14 84 1 0 16 85 1 0 20 86 1 0 22 87 1 0 24 88 1 0 30 89 1 0 31 90 1 0 36 91 1 0 38 92 1 0 40 93 1 0 42 94 1 0 46 95 1 0 48 96 1 0 50 97 1 0 52 98 1 0 53 99 1 0 60100 1 0 62101 1 0 64102 1 0 66103 1 0 71104 1 0 72105 1 0 74106 1 0 76107 1 0 78108 1 0 M END PDB for HMDB0031903 (Castacrenin D)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 -8.220 1.051 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.220 -0.489 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.888 -1.259 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.558 -0.489 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.558 1.051 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.888 1.819 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.888 -2.799 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.222 -3.571 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.222 -5.114 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.888 -5.884 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.556 -5.114 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.556 -3.571 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -9.557 -2.801 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 -9.557 -5.884 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 -6.888 -7.424 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -9.555 -1.259 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -9.552 1.821 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -6.888 3.359 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.016 -3.571 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.018 -0.489 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.018 1.051 0.000 0.00 0.00 O+0 HETATM 22 O UNK 0 -4.016 -5.111 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 -2.476 -3.571 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 -2.478 -0.489 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.449 -3.571 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.158 -2.732 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.158 -1.192 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 1.195 -3.466 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 1.079 -0.276 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.015 -3.453 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 4.015 -4.993 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 5.556 -3.453 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 5.556 -4.993 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.888 -5.764 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 8.217 -4.993 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.217 -3.453 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 6.888 -2.686 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 6.888 -7.304 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 9.552 -5.764 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 9.552 -2.683 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 6.888 -1.146 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 8.222 -0.376 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 8.222 1.164 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 6.888 1.934 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 5.553 1.164 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.553 -0.376 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 2.301 -1.213 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 3.841 -1.213 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 4.188 -2.714 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 1.079 1.264 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.079 2.802 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 6.888 3.474 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 9.557 1.934 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 9.557 -1.146 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 2.409 0.497 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 3.736 1.264 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 3.736 2.802 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 2.409 3.567 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 4.516 -0.063 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.253 3.571 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.248 5.112 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.580 5.884 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.917 5.112 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.917 3.571 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.580 2.794 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.580 1.254 0.000 0.00 0.00 C+0 HETATM 67 O UNK 0 -2.915 0.484 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -0.245 0.484 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -4.252 5.882 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -1.577 7.424 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 1.087 5.879 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 5.060 3.567 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 5.060 5.094 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 3.736 5.856 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 2.409 5.094 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 2.409 6.634 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 3.736 7.396 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 6.392 5.864 0.000 0.00 0.00 O+0 CONECT 1 2 6 17 CONECT 2 1 3 16 CONECT 3 2 4 7 CONECT 4 3 5 20 CONECT 5 4 6 CONECT 6 1 5 18 CONECT 7 3 8 12 CONECT 8 7 9 13 CONECT 9 8 10 14 CONECT 10 9 11 15 CONECT 11 10 12 CONECT 12 7 11 19 CONECT 13 8 CONECT 14 9 CONECT 15 10 CONECT 16 2 CONECT 17 1 CONECT 18 6 CONECT 19 12 22 23 CONECT 20 4 21 24 CONECT 21 20 CONECT 22 19 CONECT 23 19 25 CONECT 24 20 27 CONECT 25 23 26 CONECT 26 25 27 28 CONECT 27 24 26 29 CONECT 28 26 30 CONECT 29 27 47 50 CONECT 30 28 31 32 CONECT 31 30 CONECT 32 30 33 37 CONECT 33 32 34 CONECT 34 33 35 38 CONECT 35 34 36 39 CONECT 36 35 37 40 CONECT 37 32 36 41 CONECT 38 34 CONECT 39 35 CONECT 40 36 CONECT 41 37 42 46 CONECT 42 41 43 54 CONECT 43 42 44 53 CONECT 44 43 45 52 CONECT 45 44 46 72 CONECT 46 41 45 48 CONECT 47 29 48 CONECT 48 46 47 49 CONECT 49 48 CONECT 50 29 51 55 CONECT 51 50 58 60 CONECT 52 44 CONECT 53 43 CONECT 54 42 CONECT 55 50 56 CONECT 56 55 57 59 CONECT 57 56 58 72 CONECT 58 51 57 75 CONECT 59 56 CONECT 60 51 61 65 CONECT 61 60 62 71 CONECT 62 61 63 70 CONECT 63 62 64 69 CONECT 64 63 65 CONECT 65 60 64 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 CONECT 69 63 CONECT 70 62 CONECT 71 61 CONECT 72 45 57 73 CONECT 73 72 74 78 CONECT 74 73 75 77 CONECT 75 58 74 76 CONECT 76 75 CONECT 77 74 CONECT 78 73 MASTER 0 0 0 0 0 0 0 0 78 0 174 0 END 3D PDB for HMDB0031903 (Castacrenin D)COMPND HMDB0031903 HETATM 1 O1 UNL 1 5.952 -1.934 -0.734 1.00 0.00 O HETATM 2 C1 UNL 1 4.832 -1.298 -0.503 1.00 0.00 C HETATM 3 O2 UNL 1 3.896 -2.081 0.184 1.00 0.00 O HETATM 4 C2 UNL 1 2.670 -1.503 0.387 1.00 0.00 C HETATM 5 C3 UNL 1 1.422 -1.807 -0.366 1.00 0.00 C HETATM 6 O3 UNL 1 0.414 -2.307 0.444 1.00 0.00 O HETATM 7 C4 UNL 1 0.038 -3.562 0.900 1.00 0.00 C HETATM 8 O4 UNL 1 0.409 -3.937 2.050 1.00 0.00 O HETATM 9 C5 UNL 1 -0.772 -4.601 0.215 1.00 0.00 C HETATM 10 C6 UNL 1 0.120 -5.615 -0.251 1.00 0.00 C HETATM 11 C7 UNL 1 -0.260 -6.591 -1.127 1.00 0.00 C HETATM 12 O5 UNL 1 0.666 -7.571 -1.553 1.00 0.00 O HETATM 13 C8 UNL 1 -1.537 -6.590 -1.569 1.00 0.00 C HETATM 14 O6 UNL 1 -1.958 -7.560 -2.465 1.00 0.00 O HETATM 15 C9 UNL 1 -2.400 -5.624 -1.121 1.00 0.00 C HETATM 16 O7 UNL 1 -3.696 -5.689 -1.673 1.00 0.00 O HETATM 17 C10 UNL 1 -2.068 -4.597 -0.203 1.00 0.00 C HETATM 18 C11 UNL 1 -3.264 -3.814 0.255 1.00 0.00 C HETATM 19 C12 UNL 1 -4.480 -4.503 0.285 1.00 0.00 C HETATM 20 O8 UNL 1 -4.619 -5.875 0.333 1.00 0.00 O HETATM 21 C13 UNL 1 -5.714 -3.841 0.310 1.00 0.00 C HETATM 22 O9 UNL 1 -6.898 -4.587 0.332 1.00 0.00 O HETATM 23 C14 UNL 1 -5.741 -2.459 0.315 1.00 0.00 C HETATM 24 O10 UNL 1 -6.926 -1.780 0.323 1.00 0.00 O HETATM 25 C15 UNL 1 -4.609 -1.774 0.306 1.00 0.00 C HETATM 26 C16 UNL 1 -3.284 -2.425 0.290 1.00 0.00 C HETATM 27 C17 UNL 1 -2.091 -1.595 0.638 1.00 0.00 C HETATM 28 O11 UNL 1 -1.740 -1.365 1.944 1.00 0.00 O HETATM 29 O12 UNL 1 -1.305 -1.033 -0.180 1.00 0.00 O HETATM 30 C18 UNL 1 -0.501 -0.351 -1.002 1.00 0.00 C HETATM 31 C19 UNL 1 0.920 -0.308 -0.597 1.00 0.00 C HETATM 32 O13 UNL 1 1.374 0.536 0.361 1.00 0.00 O HETATM 33 C20 UNL 1 1.924 0.757 1.539 1.00 0.00 C HETATM 34 O14 UNL 1 1.274 0.379 2.611 1.00 0.00 O HETATM 35 C21 UNL 1 3.233 1.406 1.891 1.00 0.00 C HETATM 36 C22 UNL 1 3.319 1.896 3.196 1.00 0.00 C HETATM 37 C23 UNL 1 4.354 2.624 3.718 1.00 0.00 C HETATM 38 O15 UNL 1 4.334 3.058 5.032 1.00 0.00 O HETATM 39 C24 UNL 1 5.387 2.882 2.853 1.00 0.00 C HETATM 40 O16 UNL 1 6.476 3.635 3.352 1.00 0.00 O HETATM 41 C25 UNL 1 5.373 2.436 1.568 1.00 0.00 C HETATM 42 O17 UNL 1 6.479 2.782 0.813 1.00 0.00 O HETATM 43 C26 UNL 1 4.291 1.676 1.048 1.00 0.00 C HETATM 44 C27 UNL 1 4.559 1.277 -0.358 1.00 0.00 C HETATM 45 C28 UNL 1 4.753 0.069 -0.985 1.00 0.00 C HETATM 46 C29 UNL 1 5.033 0.108 -2.384 1.00 0.00 C HETATM 47 C30 UNL 1 5.120 1.241 -3.126 1.00 0.00 C HETATM 48 O18 UNL 1 5.398 1.196 -4.507 1.00 0.00 O HETATM 49 C31 UNL 1 4.931 2.445 -2.507 1.00 0.00 C HETATM 50 O19 UNL 1 5.027 3.583 -3.290 1.00 0.00 O HETATM 51 C32 UNL 1 4.662 2.436 -1.167 1.00 0.00 C HETATM 52 O20 UNL 1 4.491 3.723 -0.601 1.00 0.00 O HETATM 53 C33 UNL 1 -1.003 0.774 -1.791 1.00 0.00 C HETATM 54 O21 UNL 1 -2.023 0.139 -2.693 1.00 0.00 O HETATM 55 C34 UNL 1 -2.924 -0.643 -1.904 1.00 0.00 C HETATM 56 O22 UNL 1 -2.968 -1.761 -2.458 1.00 0.00 O HETATM 57 C35 UNL 1 -3.466 0.099 -0.792 1.00 0.00 C HETATM 58 C36 UNL 1 -4.519 -0.281 0.105 1.00 0.00 C HETATM 59 C37 UNL 1 -5.136 0.517 0.994 1.00 0.00 C HETATM 60 O23 UNL 1 -6.136 0.030 1.783 1.00 0.00 O HETATM 61 C38 UNL 1 -4.720 1.831 1.076 1.00 0.00 C HETATM 62 O24 UNL 1 -5.302 2.724 1.955 1.00 0.00 O HETATM 63 C39 UNL 1 -3.682 2.274 0.249 1.00 0.00 C HETATM 64 O25 UNL 1 -3.281 3.630 0.361 1.00 0.00 O HETATM 65 C40 UNL 1 -3.094 1.411 -0.635 1.00 0.00 C HETATM 66 C41 UNL 1 -1.804 1.903 -1.288 1.00 0.00 C HETATM 67 C42 UNL 1 -1.080 2.905 -0.532 1.00 0.00 C HETATM 68 C43 UNL 1 -0.610 4.058 -1.123 1.00 0.00 C HETATM 69 C44 UNL 1 -0.702 4.371 -2.528 1.00 0.00 C HETATM 70 O26 UNL 1 -1.060 3.564 -3.390 1.00 0.00 O HETATM 71 O27 UNL 1 -0.377 5.647 -2.974 1.00 0.00 O HETATM 72 C45 UNL 1 0.068 5.015 -0.335 1.00 0.00 C HETATM 73 C46 UNL 1 0.276 4.838 0.996 1.00 0.00 C HETATM 74 O28 UNL 1 0.936 5.753 1.803 1.00 0.00 O HETATM 75 C47 UNL 1 -0.192 3.672 1.617 1.00 0.00 C HETATM 76 O29 UNL 1 0.005 3.465 2.957 1.00 0.00 O HETATM 77 C48 UNL 1 -0.844 2.760 0.843 1.00 0.00 C HETATM 78 O30 UNL 1 -1.322 1.603 1.394 1.00 0.00 O HETATM 79 H1 UNL 1 2.457 -1.640 1.435 1.00 0.00 H HETATM 80 H2 UNL 1 2.888 -0.480 -0.000 1.00 0.00 H HETATM 81 H3 UNL 1 1.556 -2.287 -1.341 1.00 0.00 H HETATM 82 H4 UNL 1 1.144 -5.701 0.109 1.00 0.00 H HETATM 83 H5 UNL 1 1.613 -7.549 -1.206 1.00 0.00 H HETATM 84 H6 UNL 1 -1.364 -8.278 -2.812 1.00 0.00 H HETATM 85 H7 UNL 1 -3.971 -6.367 -2.329 1.00 0.00 H HETATM 86 H8 UNL 1 -3.951 -6.586 0.468 1.00 0.00 H HETATM 87 H9 UNL 1 -7.768 -4.104 0.352 1.00 0.00 H HETATM 88 H10 UNL 1 -7.834 -2.162 0.326 1.00 0.00 H HETATM 89 H11 UNL 1 -0.372 -1.211 -1.885 1.00 0.00 H HETATM 90 H12 UNL 1 1.532 -0.068 -1.530 1.00 0.00 H HETATM 91 H13 UNL 1 2.476 1.687 3.897 1.00 0.00 H HETATM 92 H14 UNL 1 3.541 2.829 5.612 1.00 0.00 H HETATM 93 H15 UNL 1 6.441 3.943 4.306 1.00 0.00 H HETATM 94 H16 UNL 1 7.214 3.318 1.193 1.00 0.00 H HETATM 95 H17 UNL 1 5.219 -0.815 -2.953 1.00 0.00 H HETATM 96 H18 UNL 1 5.450 2.059 -5.008 1.00 0.00 H HETATM 97 H19 UNL 1 4.907 4.501 -2.937 1.00 0.00 H HETATM 98 H20 UNL 1 4.539 4.574 -1.051 1.00 0.00 H HETATM 99 H21 UNL 1 -0.256 1.101 -2.564 1.00 0.00 H HETATM 100 H22 UNL 1 -6.656 0.513 2.463 1.00 0.00 H HETATM 101 H23 UNL 1 -6.049 2.425 2.557 1.00 0.00 H HETATM 102 H24 UNL 1 -3.756 4.205 1.022 1.00 0.00 H HETATM 103 H25 UNL 1 -2.254 2.407 -2.176 1.00 0.00 H HETATM 104 H26 UNL 1 -0.944 6.416 -2.602 1.00 0.00 H HETATM 105 H27 UNL 1 0.439 5.918 -0.784 1.00 0.00 H HETATM 106 H28 UNL 1 1.057 5.559 2.783 1.00 0.00 H HETATM 107 H29 UNL 1 -0.326 2.636 3.404 1.00 0.00 H HETATM 108 H30 UNL 1 -1.280 1.291 2.342 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 45 CONECT 3 4 CONECT 4 5 79 80 CONECT 5 6 31 81 CONECT 6 7 CONECT 7 8 8 9 CONECT 9 10 10 17 CONECT 10 11 82 CONECT 11 12 13 13 CONECT 12 83 CONECT 13 14 15 CONECT 14 84 CONECT 15 16 17 17 CONECT 16 85 CONECT 17 18 CONECT 18 19 19 26 CONECT 19 20 21 CONECT 20 86 CONECT 21 22 23 23 CONECT 22 87 CONECT 23 24 25 CONECT 24 88 CONECT 25 26 26 58 CONECT 26 27 CONECT 27 28 28 29 CONECT 29 30 CONECT 30 31 53 89 CONECT 31 32 90 CONECT 32 33 CONECT 33 34 34 35 CONECT 35 36 36 43 CONECT 36 37 91 CONECT 37 38 39 39 CONECT 38 92 CONECT 39 40 41 CONECT 40 93 CONECT 41 42 43 43 CONECT 42 94 CONECT 43 44 CONECT 44 45 45 51 CONECT 45 46 CONECT 46 47 47 95 CONECT 47 48 49 CONECT 48 96 CONECT 49 50 51 51 CONECT 50 97 CONECT 51 52 CONECT 52 98 CONECT 53 54 66 99 CONECT 54 55 CONECT 55 56 56 57 CONECT 57 58 58 65 CONECT 58 59 CONECT 59 60 61 61 CONECT 60 100 CONECT 61 62 63 CONECT 62 101 CONECT 63 64 65 65 CONECT 64 102 CONECT 65 66 CONECT 66 67 103 CONECT 67 68 68 77 CONECT 68 69 72 CONECT 69 70 70 71 CONECT 71 104 CONECT 72 73 73 105 CONECT 73 74 75 CONECT 74 106 CONECT 75 76 77 77 CONECT 76 107 CONECT 77 78 CONECT 78 108 END SMILES for HMDB0031903 (Castacrenin D)OC(=O)C1=CC(O)=C(O)C(O)=C1C1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O INCHI for HMDB0031903 (Castacrenin D)InChI=1S/C48H30O30/c49-10-1-6(43(67)68)15(30(57)26(10)53)23-22-25-21(36(63)39(66)37(22)64)20-24-19(34(61)38(65)35(20)62)18-9(4-13(52)29(56)33(18)60)45(70)75-14-5-74-44(69)7-2-11(50)27(54)31(58)16(7)17-8(3-12(51)28(55)32(17)59)46(71)76-40(14)42(78-48(24)73)41(23)77-47(25)72/h1-4,14,23,40-42,49-66H,5H2,(H,67,68) 3D Structure for HMDB0031903 (Castacrenin D) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C48H30O30 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1086.7338 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1086.08218962 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3,4,5-trihydroxy-2-{7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaen-46-yl}benzoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3,4,5-trihydroxy-2-{7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11,13,15,23,25,27,29,31,33(45),34,36,38-pentadecaen-46-yl}benzoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 200435-28-5 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | OC(=O)C1=CC(O)=C(O)C(O)=C1C1C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)OC1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C48H30O30/c49-10-1-6(43(67)68)15(30(57)26(10)53)23-22-25-21(36(63)39(66)37(22)64)20-24-19(34(61)38(65)35(20)62)18-9(4-13(52)29(56)33(18)60)45(70)75-14-5-74-44(69)7-2-11(50)27(54)31(58)16(7)17-8(3-12(51)28(55)32(17)59)46(71)76-40(14)42(78-48(24)73)41(23)77-47(25)72/h1-4,14,23,40-42,49-66H,5H2,(H,67,68) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VARQYHJHQAIRAT-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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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 | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB008590 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131751205 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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