Showing NP-Card for Calabricoside B (NP0025804)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:49:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025804 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Calabricoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Calabricoside B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Calabricoside B is found in Putoria calabrica. It was first documented in 2001 (PMID: 11473436). Based on a literature review very few articles have been published on calabricoside B. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025804 (Calabricoside B)Mrv1652306192119493D 108114 0 0 0 0 999 V2000 -3.6297 -4.6041 -3.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 -3.4252 -3.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5129 -2.5873 -4.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 -1.7265 -5.3137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8618 -0.8971 -4.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 0.1694 -3.8580 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6643 0.4957 -2.6279 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4384 1.1743 -1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 1.3021 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 0.3791 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 -0.8900 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8041 -2.0998 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -3.3223 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 -3.3333 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 -4.4946 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 -2.1415 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7791 -2.1596 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 -0.9239 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 0.4895 1.6807 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 1.5454 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 1.5163 2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 2.5408 3.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 2.5974 3.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 1.3626 4.6131 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2631 1.1298 5.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 -0.0903 6.4309 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5777 -0.2888 7.5507 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2613 -0.2949 6.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -0.0153 6.9833 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4047 -1.2384 7.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 0.2781 5.8424 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3212 0.4709 6.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 1.5147 5.0554 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4664 1.6679 3.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 3.6234 2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 3.6513 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 4.7211 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 2.6027 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 2.5589 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 3.5175 -1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 1.1756 -2.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 2.2675 -3.8759 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9674 2.6282 -4.3285 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7552 3.2439 -3.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 1.3691 -4.8138 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0733 1.6636 -5.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 -2.5771 -6.3322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7790 -2.9098 -7.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 -3.8968 -5.7369 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1954 -5.0114 -6.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 -3.9036 -4.2071 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3093 -3.0211 -3.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -3.2033 -2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -4.0786 -1.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -2.1107 -2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -2.0163 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 -0.9390 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 0.3432 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 1.3576 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 1.0938 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 2.0630 1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 -0.1710 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -0.4468 2.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 -1.1822 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 -5.2655 -2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5704 -4.2473 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 -5.1882 -4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 -2.8439 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -1.0984 -5.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 -0.1826 -3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -0.4664 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -2.1020 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -4.2394 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 -5.2337 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 -3.1057 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 -0.0135 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 0.6821 3.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 0.5288 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.9245 5.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 0.5306 8.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -1.2356 8.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 0.5296 6.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 0.7787 7.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3691 -1.1664 7.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -0.5926 5.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8696 0.7855 5.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 2.4131 5.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 2.3744 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 4.4385 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 4.6540 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 1.9988 -4.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 3.1303 -3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 3.3642 -5.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 3.4326 -2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 1.1026 -5.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 2.3135 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 -1.9821 -6.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 -3.2403 -7.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -4.0530 -6.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -4.8820 -7.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -4.9182 -3.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.3974 -3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 -2.7822 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 0.5811 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 2.3406 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 2.8487 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3718 0.3745 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 -2.1579 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 29 30 1 0 0 0 0 39 40 2 0 0 0 0 31 32 1 0 0 0 0 10 11 1 0 0 0 0 33 34 1 0 0 0 0 11 12 2 0 0 0 0 45 6 1 0 0 0 0 12 13 1 0 0 0 0 45 43 1 0 0 0 0 13 14 2 0 0 0 0 43 42 1 0 0 0 0 14 16 1 0 0 0 0 42 41 1 0 0 0 0 16 18 2 0 0 0 0 18 11 1 0 0 0 0 41 7 1 0 0 0 0 16 17 1 0 0 0 0 7 6 1 0 0 0 0 14 15 1 0 0 0 0 9 8 1 0 0 0 0 36 37 1 0 0 0 0 22 23 1 0 0 0 0 45 46 1 0 0 0 0 22 35 2 0 0 0 0 27 28 1 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 33 24 1 0 0 0 0 49 51 1 0 0 0 0 49 47 1 0 0 0 0 47 4 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 51 1 0 0 0 0 49 50 1 0 0 0 0 20 21 2 0 0 0 0 52 53 1 0 0 0 0 21 22 1 0 0 0 0 53 54 2 0 0 0 0 33 31 1 0 0 0 0 53 55 1 0 0 0 0 29 31 1 0 0 0 0 55 56 2 0 0 0 0 20 38 1 0 0 0 0 56 57 1 0 0 0 0 29 26 1 0 0 0 0 57 58 2 0 0 0 0 38 39 1 0 0 0 0 58 59 1 0 0 0 0 26 25 1 0 0 0 0 59 60 2 0 0 0 0 39 9 1 0 0 0 0 60 62 1 0 0 0 0 25 24 1 0 0 0 0 62 64 2 0 0 0 0 64 57 1 0 0 0 0 9 10 2 0 0 0 0 62 63 1 0 0 0 0 60 61 1 0 0 0 0 26 27 1 0 0 0 0 24 23 1 0 0 0 0 7 8 1 0 0 0 0 6 5 1 0 0 0 0 43 44 1 0 0 0 0 2 1 1 0 0 0 0 51 52 1 0 0 0 0 47 48 1 0 0 0 0 4 5 1 0 0 0 0 24 78 1 6 0 0 0 29 83 1 1 0 0 0 30 84 1 0 0 0 0 31 85 1 6 0 0 0 32 86 1 0 0 0 0 33 87 1 1 0 0 0 34 88 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 26 79 1 6 0 0 0 28 82 1 0 0 0 0 44 94 1 0 0 0 0 6 70 1 1 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 7 71 1 1 0 0 0 43 93 1 6 0 0 0 45 95 1 6 0 0 0 46 96 1 0 0 0 0 35 89 1 0 0 0 0 21 77 1 0 0 0 0 12 72 1 0 0 0 0 13 73 1 0 0 0 0 18 76 1 0 0 0 0 17 75 1 0 0 0 0 15 74 1 0 0 0 0 37 90 1 0 0 0 0 4 69 1 6 0 0 0 48 98 1 0 0 0 0 51101 1 1 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 1 67 1 0 0 0 0 2 68 1 1 0 0 0 47 97 1 6 0 0 0 49 99 1 6 0 0 0 50100 1 0 0 0 0 55102 1 0 0 0 0 56103 1 0 0 0 0 58104 1 0 0 0 0 59105 1 0 0 0 0 64108 1 0 0 0 0 63107 1 0 0 0 0 61106 1 0 0 0 0 M END 3D MOL for NP0025804 (Calabricoside B)RDKit 3D 108114 0 0 0 0 0 0 0 0999 V2000 -3.6297 -4.6041 -3.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 -3.4252 -3.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5129 -2.5873 -4.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 -1.7265 -5.3137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8618 -0.8971 -4.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 0.1694 -3.8580 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6643 0.4957 -2.6279 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4384 1.1743 -1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 1.3021 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 0.3791 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 -0.8900 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8041 -2.0998 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -3.3223 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 -3.3333 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 -4.4946 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 -2.1415 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7791 -2.1596 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 -0.9239 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 0.4895 1.6807 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 1.5454 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 1.5163 2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 2.5408 3.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 2.5974 3.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 1.3626 4.6131 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2631 1.1298 5.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 -0.0903 6.4309 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5777 -0.2888 7.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -0.2949 6.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -0.0153 6.9833 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4047 -1.2384 7.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 0.2781 5.8424 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3212 0.4709 6.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 1.5147 5.0554 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4664 1.6679 3.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 3.6234 2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 3.6513 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 4.7211 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 2.6027 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 2.5589 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 3.5175 -1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 1.1756 -2.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 2.2675 -3.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 2.6282 -4.3285 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7552 3.2439 -3.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 1.3691 -4.8138 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0733 1.6636 -5.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 -2.5771 -6.3322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7790 -2.9098 -7.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 -3.8968 -5.7369 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1954 -5.0114 -6.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 -3.9036 -4.2071 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3093 -3.0211 -3.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -3.2033 -2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -4.0786 -1.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -2.1107 -2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -2.0163 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 -0.9390 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 0.3432 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 1.3576 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 1.0938 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 2.0630 1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 -0.1710 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -0.4468 2.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 -1.1822 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 -5.2655 -2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5704 -4.2473 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 -5.1882 -4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 -2.8439 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -1.0984 -5.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 -0.1826 -3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -0.4664 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -2.1020 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -4.2394 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 -5.2337 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 -3.1057 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 -0.0135 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 0.6821 3.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 0.5288 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.9245 5.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 0.5306 8.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -1.2356 8.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 0.5296 6.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 0.7787 7.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3691 -1.1664 7.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -0.5926 5.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8696 0.7855 5.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 2.4131 5.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 2.3744 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 4.4385 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 4.6540 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 1.9988 -4.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 3.1303 -3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 3.3642 -5.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 3.4326 -2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 1.1026 -5.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 2.3135 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 -1.9821 -6.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 -3.2403 -7.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -4.0530 -6.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -4.8820 -7.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -4.9182 -3.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.3974 -3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 -2.7822 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 0.5811 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 2.3406 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 2.8487 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3718 0.3745 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 -2.1579 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 10 19 1 0 19 20 1 0 29 30 1 0 39 40 2 0 31 32 1 0 10 11 1 0 33 34 1 0 11 12 2 0 45 6 1 0 12 13 1 0 45 43 1 0 13 14 2 0 43 42 1 0 14 16 1 0 42 41 1 0 16 18 2 0 18 11 1 0 41 7 1 0 16 17 1 0 7 6 1 0 14 15 1 0 9 8 1 0 36 37 1 0 22 23 1 0 45 46 1 0 22 35 2 0 27 28 1 0 35 36 1 0 36 38 2 0 33 24 1 0 49 51 1 0 49 47 1 0 47 4 1 0 4 3 1 0 3 2 1 0 2 51 1 0 49 50 1 0 20 21 2 0 52 53 1 0 21 22 1 0 53 54 2 0 33 31 1 0 53 55 1 0 29 31 1 0 55 56 2 0 20 38 1 0 56 57 1 0 29 26 1 0 57 58 2 0 38 39 1 0 58 59 1 0 26 25 1 0 59 60 2 0 39 9 1 0 60 62 1 0 25 24 1 0 62 64 2 0 64 57 1 0 9 10 2 0 62 63 1 0 60 61 1 0 26 27 1 0 24 23 1 0 7 8 1 0 6 5 1 0 43 44 1 0 2 1 1 0 51 52 1 0 47 48 1 0 4 5 1 0 24 78 1 6 29 83 1 1 30 84 1 0 31 85 1 6 32 86 1 0 33 87 1 1 34 88 1 0 27 80 1 0 27 81 1 0 26 79 1 6 28 82 1 0 44 94 1 0 6 70 1 1 42 91 1 0 42 92 1 0 7 71 1 1 43 93 1 6 45 95 1 6 46 96 1 0 35 89 1 0 21 77 1 0 12 72 1 0 13 73 1 0 18 76 1 0 17 75 1 0 15 74 1 0 37 90 1 0 4 69 1 6 48 98 1 0 51101 1 1 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 1 47 97 1 6 49 99 1 6 50100 1 0 55102 1 0 56103 1 0 58104 1 0 59105 1 0 64108 1 0 63107 1 0 61106 1 0 M END 3D SDF for NP0025804 (Calabricoside B)Mrv1652306192119493D 108114 0 0 0 0 999 V2000 -3.6297 -4.6041 -3.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 -3.4252 -3.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5129 -2.5873 -4.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 -1.7265 -5.3137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8618 -0.8971 -4.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 0.1694 -3.8580 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6643 0.4957 -2.6279 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4384 1.1743 -1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 1.3021 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 0.3791 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 -0.8900 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8041 -2.0998 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -3.3223 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 -3.3333 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 -4.4946 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 -2.1415 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7791 -2.1596 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 -0.9239 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 0.4895 1.6807 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 1.5454 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 1.5163 2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 2.5408 3.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 2.5974 3.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 1.3626 4.6131 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2631 1.1298 5.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 -0.0903 6.4309 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5777 -0.2888 7.5507 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2613 -0.2949 6.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -0.0153 6.9833 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4047 -1.2384 7.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 0.2781 5.8424 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3212 0.4709 6.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 1.5147 5.0554 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4664 1.6679 3.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 3.6234 2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 3.6513 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 4.7211 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 2.6027 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 2.5589 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 3.5175 -1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 1.1756 -2.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 2.2675 -3.8759 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9674 2.6282 -4.3285 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7552 3.2439 -3.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 1.3691 -4.8138 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0733 1.6636 -5.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 -2.5771 -6.3322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7790 -2.9098 -7.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 -3.8968 -5.7369 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1954 -5.0114 -6.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 -3.9036 -4.2071 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3093 -3.0211 -3.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -3.2033 -2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -4.0786 -1.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -2.1107 -2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -2.0163 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 -0.9390 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 0.3432 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 1.3576 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 1.0938 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 2.0630 1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 -0.1710 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -0.4468 2.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 -1.1822 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 -5.2655 -2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5704 -4.2473 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 -5.1882 -4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 -2.8439 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -1.0984 -5.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 -0.1826 -3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -0.4664 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -2.1020 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -4.2394 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 -5.2337 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 -3.1057 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 -0.0135 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 0.6821 3.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 0.5288 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.9245 5.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 0.5306 8.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -1.2356 8.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 0.5296 6.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 0.7787 7.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3691 -1.1664 7.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -0.5926 5.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8696 0.7855 5.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 2.4131 5.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 2.3744 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 4.4385 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 4.6540 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 1.9988 -4.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 3.1303 -3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 3.3642 -5.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 3.4326 -2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 1.1026 -5.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 2.3135 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 -1.9821 -6.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 -3.2403 -7.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -4.0530 -6.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -4.8820 -7.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -4.9182 -3.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.3974 -3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 -2.7822 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 0.5811 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 2.3406 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 2.8487 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3718 0.3745 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 -2.1579 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 10 19 1 0 0 0 0 19 20 1 0 0 0 0 29 30 1 0 0 0 0 39 40 2 0 0 0 0 31 32 1 0 0 0 0 10 11 1 0 0 0 0 33 34 1 0 0 0 0 11 12 2 0 0 0 0 45 6 1 0 0 0 0 12 13 1 0 0 0 0 45 43 1 0 0 0 0 13 14 2 0 0 0 0 43 42 1 0 0 0 0 14 16 1 0 0 0 0 42 41 1 0 0 0 0 16 18 2 0 0 0 0 18 11 1 0 0 0 0 41 7 1 0 0 0 0 16 17 1 0 0 0 0 7 6 1 0 0 0 0 14 15 1 0 0 0 0 9 8 1 0 0 0 0 36 37 1 0 0 0 0 22 23 1 0 0 0 0 45 46 1 0 0 0 0 22 35 2 0 0 0 0 27 28 1 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 33 24 1 0 0 0 0 49 51 1 0 0 0 0 49 47 1 0 0 0 0 47 4 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 51 1 0 0 0 0 49 50 1 0 0 0 0 20 21 2 0 0 0 0 52 53 1 0 0 0 0 21 22 1 0 0 0 0 53 54 2 0 0 0 0 33 31 1 0 0 0 0 53 55 1 0 0 0 0 29 31 1 0 0 0 0 55 56 2 0 0 0 0 20 38 1 0 0 0 0 56 57 1 0 0 0 0 29 26 1 0 0 0 0 57 58 2 0 0 0 0 38 39 1 0 0 0 0 58 59 1 0 0 0 0 26 25 1 0 0 0 0 59 60 2 0 0 0 0 39 9 1 0 0 0 0 60 62 1 0 0 0 0 25 24 1 0 0 0 0 62 64 2 0 0 0 0 64 57 1 0 0 0 0 9 10 2 0 0 0 0 62 63 1 0 0 0 0 60 61 1 0 0 0 0 26 27 1 0 0 0 0 24 23 1 0 0 0 0 7 8 1 0 0 0 0 6 5 1 0 0 0 0 43 44 1 0 0 0 0 2 1 1 0 0 0 0 51 52 1 0 0 0 0 47 48 1 0 0 0 0 4 5 1 0 0 0 0 24 78 1 6 0 0 0 29 83 1 1 0 0 0 30 84 1 0 0 0 0 31 85 1 6 0 0 0 32 86 1 0 0 0 0 33 87 1 1 0 0 0 34 88 1 0 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 26 79 1 6 0 0 0 28 82 1 0 0 0 0 44 94 1 0 0 0 0 6 70 1 1 0 0 0 42 91 1 0 0 0 0 42 92 1 0 0 0 0 7 71 1 1 0 0 0 43 93 1 6 0 0 0 45 95 1 6 0 0 0 46 96 1 0 0 0 0 35 89 1 0 0 0 0 21 77 1 0 0 0 0 12 72 1 0 0 0 0 13 73 1 0 0 0 0 18 76 1 0 0 0 0 17 75 1 0 0 0 0 15 74 1 0 0 0 0 37 90 1 0 0 0 0 4 69 1 6 0 0 0 48 98 1 0 0 0 0 51101 1 1 0 0 0 1 65 1 0 0 0 0 1 66 1 0 0 0 0 1 67 1 0 0 0 0 2 68 1 1 0 0 0 47 97 1 6 0 0 0 49 99 1 6 0 0 0 50100 1 0 0 0 0 55102 1 0 0 0 0 56103 1 0 0 0 0 58104 1 0 0 0 0 59105 1 0 0 0 0 64108 1 0 0 0 0 63107 1 0 0 0 0 61106 1 0 0 0 0 M END > <DATABASE_ID> NP0025804 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(OC4=C(OC5=C([H])C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])=C([H])C(O[H])=C5C4=O)C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])OC([H])([H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@@]2([H])C([H])([H])[H])C([H])=C1O[H] > <INCHI_IDENTIFIER> InChI=1S/C41H44O23/c1-14-35(62-26(49)7-3-15-2-5-18(43)20(45)8-15)32(54)34(56)39(58-14)64-38-28(50)23(48)13-57-41(38)63-37-30(52)27-22(47)10-17(59-40-33(55)31(53)29(51)25(12-42)61-40)11-24(27)60-36(37)16-4-6-19(44)21(46)9-16/h2-11,14,23,25,28-29,31-35,38-48,50-51,53-56H,12-13H2,1H3/b7-3+/t14-,23-,25+,28-,29+,31-,32-,33+,34+,35-,38+,39-,40+,41-/m0/s1 > <INCHI_KEY> BHZKXYVGAILXRA-DUXRVPMWSA-N > <FORMULA> C41H44O23 > <MOLECULAR_WEIGHT> 904.78 > <EXACT_MASS> 904.227337677 > <JCHEM_ACCEPTOR_COUNT> 22 > <JCHEM_ATOM_COUNT> 108 > <JCHEM_AVERAGE_POLARIZABILITY> 84.48120229089585 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > <ALOGPS_LOGP> 1.36 > <JCHEM_LOGP> -0.07973405166666656 > <ALOGPS_LOGS> -2.91 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.483628061865153 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.080552260764602 > <JCHEM_PKA_STRONGEST_BASIC> -3.691555626615056 > <JCHEM_POLAR_SURFACE_AREA> 370.97 > <JCHEM_REFRACTIVITY> 209.85650000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.12e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025804 (Calabricoside B)RDKit 3D 108114 0 0 0 0 0 0 0 0999 V2000 -3.6297 -4.6041 -3.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7326 -3.4252 -3.6087 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5129 -2.5873 -4.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 -1.7265 -5.3137 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8618 -0.8971 -4.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 0.1694 -3.8580 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6643 0.4957 -2.6279 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4384 1.1743 -1.6256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 1.3021 -0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6934 0.3791 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 -0.8900 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8041 -2.0998 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4799 -3.3223 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 -3.3333 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 -4.4946 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 -2.1415 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7791 -2.1596 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 -0.9239 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9217 0.4895 1.6807 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 1.5454 1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 1.5163 2.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 2.5408 3.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 2.5974 3.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1071 1.3626 4.6131 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2631 1.1298 5.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6035 -0.0903 6.4309 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5777 -0.2888 7.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 -0.2949 6.9913 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -0.0153 6.9833 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4047 -1.2384 7.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 0.2781 5.8424 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3212 0.4709 6.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 1.5147 5.0554 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4664 1.6679 3.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 3.6234 2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 3.6513 1.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9474 4.7211 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 2.6027 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9558 2.5589 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 3.5175 -1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 1.1756 -2.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 2.2675 -3.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 2.6282 -4.3285 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7552 3.2439 -3.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6853 1.3691 -4.8138 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0733 1.6636 -5.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9555 -2.5771 -6.3322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7790 -2.9098 -7.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4196 -3.8968 -5.7369 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1954 -5.0114 -6.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 -3.9036 -4.2071 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3093 -3.0211 -3.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -3.2033 -2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -4.0786 -1.7533 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -2.1107 -2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6084 -2.0163 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 -0.9390 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 0.3432 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 1.3576 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 1.0938 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 2.0630 1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1018 -0.1710 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 -0.4468 2.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 -1.1822 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 -5.2655 -2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5704 -4.2473 -2.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8994 -5.1882 -4.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 -2.8439 -2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4548 -1.0984 -5.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 -0.1826 -3.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -0.4664 -2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -2.1020 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 -4.2394 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 -5.2337 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 -3.1057 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3479 -0.0135 -0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7914 0.6821 3.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 0.5288 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.9245 5.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 0.5306 8.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -1.2356 8.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 0.5296 6.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 0.7787 7.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3691 -1.1664 7.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0904 -0.5926 5.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8696 0.7855 5.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 2.4131 5.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0778 2.3744 3.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 4.4385 2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 4.6540 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 1.9988 -4.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 3.1303 -3.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 3.3642 -5.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1778 3.4326 -2.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 1.1026 -5.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 2.3135 -4.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 -1.9821 -6.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 -3.2403 -7.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -4.0530 -6.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -4.8820 -7.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -4.9182 -3.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2898 -1.3974 -3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 -2.7822 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 0.5811 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 2.3406 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8512 2.8487 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3718 0.3745 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 -2.1579 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 10 19 1 0 19 20 1 0 29 30 1 0 39 40 2 0 31 32 1 0 10 11 1 0 33 34 1 0 11 12 2 0 45 6 1 0 12 13 1 0 45 43 1 0 13 14 2 0 43 42 1 0 14 16 1 0 42 41 1 0 16 18 2 0 18 11 1 0 41 7 1 0 16 17 1 0 7 6 1 0 14 15 1 0 9 8 1 0 36 37 1 0 22 23 1 0 45 46 1 0 22 35 2 0 27 28 1 0 35 36 1 0 36 38 2 0 33 24 1 0 49 51 1 0 49 47 1 0 47 4 1 0 4 3 1 0 3 2 1 0 2 51 1 0 49 50 1 0 20 21 2 0 52 53 1 0 21 22 1 0 53 54 2 0 33 31 1 0 53 55 1 0 29 31 1 0 55 56 2 0 20 38 1 0 56 57 1 0 29 26 1 0 57 58 2 0 38 39 1 0 58 59 1 0 26 25 1 0 59 60 2 0 39 9 1 0 60 62 1 0 25 24 1 0 62 64 2 0 64 57 1 0 9 10 2 0 62 63 1 0 60 61 1 0 26 27 1 0 24 23 1 0 7 8 1 0 6 5 1 0 43 44 1 0 2 1 1 0 51 52 1 0 47 48 1 0 4 5 1 0 24 78 1 6 29 83 1 1 30 84 1 0 31 85 1 6 32 86 1 0 33 87 1 1 34 88 1 0 27 80 1 0 27 81 1 0 26 79 1 6 28 82 1 0 44 94 1 0 6 70 1 1 42 91 1 0 42 92 1 0 7 71 1 1 43 93 1 6 45 95 1 6 46 96 1 0 35 89 1 0 21 77 1 0 12 72 1 0 13 73 1 0 18 76 1 0 17 75 1 0 15 74 1 0 37 90 1 0 4 69 1 6 48 98 1 0 51101 1 1 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 1 47 97 1 6 49 99 1 6 50100 1 0 55102 1 0 56103 1 0 58104 1 0 59105 1 0 64108 1 0 63107 1 0 61106 1 0 M END PDB for NP0025804 (Calabricoside B)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -3.630 -4.604 -3.243 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.733 -3.425 -3.609 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.513 -2.587 -4.479 0.00 0.00 O+0 HETATM 4 C UNK 0 -2.747 -1.726 -5.314 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.862 -0.897 -4.567 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.537 0.169 -3.858 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.664 0.496 -2.628 0.00 0.00 C+0 HETATM 8 O UNK 0 -2.438 1.174 -1.626 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.721 1.302 -0.450 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.693 0.379 0.533 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.449 -0.890 0.465 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.804 -2.100 0.783 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.480 -3.322 0.708 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.813 -3.333 0.327 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.526 -4.495 0.224 0.00 0.00 O+0 HETATM 16 C UNK 0 -4.466 -2.142 0.029 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.779 -2.160 -0.346 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.801 -0.924 0.099 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.922 0.490 1.681 0.00 0.00 O+0 HETATM 20 C UNK 0 -0.054 1.545 1.790 0.00 0.00 C+0 HETATM 21 C UNK 0 0.843 1.516 2.861 0.00 0.00 C+0 HETATM 22 C UNK 0 1.779 2.541 3.012 0.00 0.00 C+0 HETATM 23 O UNK 0 2.749 2.597 3.973 0.00 0.00 O+0 HETATM 24 C UNK 0 3.107 1.363 4.613 0.00 0.00 C+0 HETATM 25 O UNK 0 2.263 1.130 5.743 0.00 0.00 O+0 HETATM 26 C UNK 0 2.603 -0.090 6.431 0.00 0.00 C+0 HETATM 27 C UNK 0 1.578 -0.289 7.551 0.00 0.00 C+0 HETATM 28 O UNK 0 0.261 -0.295 6.991 0.00 0.00 O+0 HETATM 29 C UNK 0 4.031 -0.015 6.983 0.00 0.00 C+0 HETATM 30 O UNK 0 4.405 -1.238 7.618 0.00 0.00 O+0 HETATM 31 C UNK 0 5.008 0.278 5.842 0.00 0.00 C+0 HETATM 32 O UNK 0 6.321 0.471 6.392 0.00 0.00 O+0 HETATM 33 C UNK 0 4.577 1.515 5.055 0.00 0.00 C+0 HETATM 34 O UNK 0 5.466 1.668 3.931 0.00 0.00 O+0 HETATM 35 C UNK 0 1.767 3.623 2.127 0.00 0.00 C+0 HETATM 36 C UNK 0 0.868 3.651 1.065 0.00 0.00 C+0 HETATM 37 O UNK 0 0.947 4.721 0.216 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.036 2.603 0.888 0.00 0.00 C+0 HETATM 39 C UNK 0 -0.956 2.559 -0.253 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.054 3.518 -1.018 0.00 0.00 O+0 HETATM 41 O UNK 0 -0.447 1.176 -2.962 0.00 0.00 O+0 HETATM 42 C UNK 0 -0.554 2.268 -3.876 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.967 2.628 -4.329 0.00 0.00 C+0 HETATM 44 O UNK 0 -2.755 3.244 -3.302 0.00 0.00 O+0 HETATM 45 C UNK 0 -2.685 1.369 -4.814 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.073 1.664 -5.025 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.956 -2.577 -6.332 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.779 -2.910 -7.472 0.00 0.00 O+0 HETATM 49 C UNK 0 -1.420 -3.897 -5.737 0.00 0.00 C+0 HETATM 50 O UNK 0 -2.195 -5.011 -6.209 0.00 0.00 O+0 HETATM 51 C UNK 0 -1.383 -3.904 -4.207 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.309 -3.021 -3.793 0.00 0.00 O+0 HETATM 53 C UNK 0 0.143 -3.203 -2.528 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.204 -4.079 -1.753 0.00 0.00 O+0 HETATM 55 C UNK 0 1.088 -2.111 -2.216 0.00 0.00 C+0 HETATM 56 C UNK 0 1.608 -2.016 -0.982 0.00 0.00 C+0 HETATM 57 C UNK 0 2.491 -0.939 -0.505 0.00 0.00 C+0 HETATM 58 C UNK 0 2.508 0.343 -1.079 0.00 0.00 C+0 HETATM 59 C UNK 0 3.320 1.358 -0.556 0.00 0.00 C+0 HETATM 60 C UNK 0 4.112 1.094 0.554 0.00 0.00 C+0 HETATM 61 O UNK 0 4.895 2.063 1.116 0.00 0.00 O+0 HETATM 62 C UNK 0 4.102 -0.171 1.131 0.00 0.00 C+0 HETATM 63 O UNK 0 4.871 -0.447 2.226 0.00 0.00 O+0 HETATM 64 C UNK 0 3.297 -1.182 0.616 0.00 0.00 C+0 HETATM 65 H UNK 0 -3.143 -5.266 -2.519 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.570 -4.247 -2.809 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.899 -5.188 -4.128 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.554 -2.844 -2.697 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.455 -1.098 -5.868 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.517 -0.183 -3.511 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.350 -0.466 -2.206 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.758 -2.102 1.084 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.946 -4.239 0.938 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.931 -5.234 0.441 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.028 -3.106 -0.331 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.348 -0.014 -0.134 0.00 0.00 H+0 HETATM 77 H UNK 0 0.791 0.682 3.555 0.00 0.00 H+0 HETATM 78 H UNK 0 3.035 0.529 3.904 0.00 0.00 H+0 HETATM 79 H UNK 0 2.497 -0.925 5.724 0.00 0.00 H+0 HETATM 80 H UNK 0 1.618 0.531 8.276 0.00 0.00 H+0 HETATM 81 H UNK 0 1.730 -1.236 8.076 0.00 0.00 H+0 HETATM 82 H UNK 0 0.196 0.530 6.473 0.00 0.00 H+0 HETATM 83 H UNK 0 4.108 0.779 7.737 0.00 0.00 H+0 HETATM 84 H UNK 0 5.369 -1.166 7.772 0.00 0.00 H+0 HETATM 85 H UNK 0 5.090 -0.593 5.180 0.00 0.00 H+0 HETATM 86 H UNK 0 6.870 0.786 5.645 0.00 0.00 H+0 HETATM 87 H UNK 0 4.702 2.413 5.673 0.00 0.00 H+0 HETATM 88 H UNK 0 5.078 2.374 3.373 0.00 0.00 H+0 HETATM 89 H UNK 0 2.474 4.439 2.255 0.00 0.00 H+0 HETATM 90 H UNK 0 0.209 4.654 -0.431 0.00 0.00 H+0 HETATM 91 H UNK 0 0.050 1.999 -4.750 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.069 3.130 -3.409 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.921 3.364 -5.138 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.178 3.433 -2.529 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.279 1.103 -5.797 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.307 2.313 -4.327 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.115 -1.982 -6.709 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.622 -3.240 -7.099 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.404 -4.053 -6.121 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.267 -4.882 -7.177 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.147 -4.918 -3.860 0.00 0.00 H+0 HETATM 102 H UNK 0 1.290 -1.397 -3.005 0.00 0.00 H+0 HETATM 103 H UNK 0 1.370 -2.782 -0.244 0.00 0.00 H+0 HETATM 104 H UNK 0 1.879 0.581 -1.933 0.00 0.00 H+0 HETATM 105 H UNK 0 3.300 2.341 -1.017 0.00 0.00 H+0 HETATM 106 H UNK 0 4.851 2.849 0.542 0.00 0.00 H+0 HETATM 107 H UNK 0 5.372 0.375 2.425 0.00 0.00 H+0 HETATM 108 H UNK 0 3.310 -2.158 1.095 0.00 0.00 H+0 CONECT 1 2 65 66 67 CONECT 2 3 51 1 68 CONECT 3 4 2 CONECT 4 47 3 5 69 CONECT 5 6 4 CONECT 6 45 7 5 70 CONECT 7 41 6 8 71 CONECT 8 9 7 CONECT 9 8 39 10 CONECT 10 19 11 9 CONECT 11 10 12 18 CONECT 12 11 13 72 CONECT 13 12 14 73 CONECT 14 13 16 15 CONECT 15 14 74 CONECT 16 14 18 17 CONECT 17 16 75 CONECT 18 16 11 76 CONECT 19 10 20 CONECT 20 19 21 38 CONECT 21 20 22 77 CONECT 22 23 35 21 CONECT 23 22 24 CONECT 24 33 25 23 78 CONECT 25 26 24 CONECT 26 29 25 27 79 CONECT 27 28 26 80 81 CONECT 28 27 82 CONECT 29 30 31 26 83 CONECT 30 29 84 CONECT 31 32 33 29 85 CONECT 32 31 86 CONECT 33 34 24 31 87 CONECT 34 33 88 CONECT 35 22 36 89 CONECT 36 37 35 38 CONECT 37 36 90 CONECT 38 36 20 39 CONECT 39 40 38 9 CONECT 40 39 CONECT 41 42 7 CONECT 42 43 41 91 92 CONECT 43 45 42 44 93 CONECT 44 43 94 CONECT 45 6 43 46 95 CONECT 46 45 96 CONECT 47 49 4 48 97 CONECT 48 47 98 CONECT 49 51 47 50 99 CONECT 50 49 100 CONECT 51 49 2 52 101 CONECT 52 53 51 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 102 CONECT 56 55 57 103 CONECT 57 56 58 64 CONECT 58 57 59 104 CONECT 59 58 60 105 CONECT 60 59 62 61 CONECT 61 60 106 CONECT 62 60 64 63 CONECT 63 62 107 CONECT 64 62 57 108 CONECT 65 1 CONECT 66 1 CONECT 67 1 CONECT 68 2 CONECT 69 4 CONECT 70 6 CONECT 71 7 CONECT 72 12 CONECT 73 13 CONECT 74 15 CONECT 75 17 CONECT 76 18 CONECT 77 21 CONECT 78 24 CONECT 79 26 CONECT 80 27 CONECT 81 27 CONECT 82 28 CONECT 83 29 CONECT 84 30 CONECT 85 31 CONECT 86 32 CONECT 87 33 CONECT 88 34 CONECT 89 35 CONECT 90 37 CONECT 91 42 CONECT 92 42 CONECT 93 43 CONECT 94 44 CONECT 95 45 CONECT 96 46 CONECT 97 47 CONECT 98 48 CONECT 99 49 CONECT 100 50 CONECT 101 51 CONECT 102 55 CONECT 103 56 CONECT 104 58 CONECT 105 59 CONECT 106 61 CONECT 107 63 CONECT 108 64 MASTER 0 0 0 0 0 0 0 0 108 0 228 0 END SMILES for NP0025804 (Calabricoside B)[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(OC4=C(OC5=C([H])C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])=C([H])C(O[H])=C5C4=O)C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])OC([H])([H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@@]2([H])C([H])([H])[H])C([H])=C1O[H] INCHI for NP0025804 (Calabricoside B)InChI=1S/C41H44O23/c1-14-35(62-26(49)7-3-15-2-5-18(43)20(45)8-15)32(54)34(56)39(58-14)64-38-28(50)23(48)13-57-41(38)63-37-30(52)27-22(47)10-17(59-40-33(55)31(53)29(51)25(12-42)61-40)11-24(27)60-36(37)16-4-6-19(44)21(46)9-16/h2-11,14,23,25,28-29,31-35,38-48,50-51,53-56H,12-13H2,1H3/b7-3+/t14-,23-,25+,28-,29+,31-,32-,33+,34+,35-,38+,39-,40+,41-/m0/s1 3D Structure for NP0025804 (Calabricoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H44O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 904.7800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 904.22734 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])[C@]([H])(OC4=C(OC5=C([H])C(O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])=C([H])C(O[H])=C5C4=O)C4=C([H])C([H])=C(O[H])C(O[H])=C4[H])OC([H])([H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@@]2([H])C([H])([H])[H])C([H])=C1O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H44O23/c1-14-35(62-26(49)7-3-15-2-5-18(43)20(45)8-15)32(54)34(56)39(58-14)64-38-28(50)23(48)13-57-41(38)63-37-30(52)27-22(47)10-17(59-40-33(55)31(53)29(51)25(12-42)61-40)11-24(27)60-36(37)16-4-6-19(44)21(46)9-16/h2-11,14,23,25,28-29,31-35,38-48,50-51,53-56H,12-13H2,1H3/b7-3+/t14-,23-,25+,28-,29+,31-,32-,33+,34+,35-,38+,39-,40+,41-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BHZKXYVGAILXRA-DUXRVPMWSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00013887 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 9248148 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | 65551 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|