Showing NP-Card for 6'-O-lactoylborapetoside B (NP0036489)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:38:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:08:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0036489 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 6'-O-lactoylborapetoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 6'-O-lactoylborapetoside B is found in Tinospora crispa. It was first documented in 2012 (Lam, S. -H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0036489 (6'-O-lactoylborapetoside B)Mrv1652306202121383D 84 88 0 0 0 0 999 V2000 -5.2019 -2.4857 3.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 -1.3860 3.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 -0.4718 2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 -0.5396 1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 0.6140 2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 1.1147 3.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 2.2383 4.4204 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4170 3.2746 4.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 2.7969 3.4154 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1190 1.8349 2.2654 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0257 0.8006 2.6392 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2959 -0.0314 3.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 1.5595 2.9161 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6120 0.8229 2.3828 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8410 1.2439 3.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 0.5985 4.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5440 1.3574 4.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 2.4302 3.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 2.3534 2.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -0.6061 2.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -1.1484 1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -2.3617 1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -0.1395 1.4365 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9763 -0.8144 0.9256 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9819 0.2329 0.4443 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4127 1.0316 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 0.4036 -1.9012 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1117 -0.2453 -2.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 -0.8217 -3.3905 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4202 -1.5093 -3.4750 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4131 -2.7336 -2.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -2.6982 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 -1.6984 -0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 -4.1139 -0.8802 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5989 -4.6526 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -4.1968 0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 0.2596 -4.4761 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0120 -0.3123 -5.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 1.0005 -4.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4257 2.0725 -5.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 1.5439 -2.9244 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8351 2.1625 -2.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 1.2154 1.5947 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2498 2.3628 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 -3.0489 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2265 -2.1355 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 -3.1479 3.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 0.7088 4.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 1.9037 5.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 3.9783 5.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 3.7191 2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 3.1328 3.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 2.4790 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.6458 3.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -0.7167 4.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 0.6059 4.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 1.7447 3.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 2.5582 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 1.0845 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 -0.3152 4.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 1.2729 5.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 3.1479 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 0.4306 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -1.4548 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -1.4840 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -0.2741 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -0.3192 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -1.5863 -3.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 -0.8389 -3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -1.8039 -4.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 -4.7539 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 -5.6444 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -4.0050 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -4.7263 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -3.5442 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 0.9746 -4.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 0.4098 -6.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 0.3419 -4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 2.6067 -5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 2.3367 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 2.4111 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 3.0023 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 3.0180 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 1.9595 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 34 36 1 0 0 0 0 32 34 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 10 11 1 0 0 0 0 43 25 1 0 0 0 0 25 24 1 0 0 0 0 24 23 1 0 0 0 0 11 23 1 0 0 0 0 29 37 1 0 0 0 0 37 39 1 0 0 0 0 39 41 1 0 0 0 0 41 27 1 0 0 0 0 37 38 1 0 0 0 0 11 13 1 0 0 0 0 23 21 1 0 0 0 0 21 20 1 0 0 0 0 20 14 1 0 0 0 0 14 13 1 0 0 0 0 21 22 2 0 0 0 0 29 30 1 0 0 0 0 7 8 1 0 0 0 0 43 44 1 6 0 0 0 25 26 1 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 1 0 0 0 15 19 2 0 0 0 0 32 31 1 0 0 0 0 32 33 2 0 0 0 0 34 35 1 0 0 0 0 19 18 1 0 0 0 0 18 17 1 0 0 0 0 17 16 2 0 0 0 0 16 15 1 0 0 0 0 7 9 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 3 2 1 0 0 0 0 5 43 1 0 0 0 0 3 4 2 0 0 0 0 10 9 1 0 0 0 0 2 1 1 0 0 0 0 10 43 1 0 0 0 0 23 63 1 6 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 27 26 1 0 0 0 0 34 71 1 6 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 27 67 1 1 0 0 0 37 76 1 1 0 0 0 38 77 1 0 0 0 0 42 81 1 0 0 0 0 41 80 1 1 0 0 0 29 68 1 6 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 40 79 1 0 0 0 0 39 78 1 6 0 0 0 7 49 1 1 0 0 0 6 48 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 6 0 0 0 25 66 1 6 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 14 59 1 6 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 8 50 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 19 62 1 0 0 0 0 17 61 1 0 0 0 0 16 60 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 M END 3D MOL for NP0036489 (6'-O-lactoylborapetoside B)RDKit 3D 84 88 0 0 0 0 0 0 0 0999 V2000 -5.2019 -2.4857 3.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 -1.3860 3.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 -0.4718 2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 -0.5396 1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 0.6140 2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 1.1147 3.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 2.2383 4.4204 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4170 3.2746 4.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 2.7969 3.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 1.8349 2.2654 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0257 0.8006 2.6392 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2959 -0.0314 3.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 1.5595 2.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 0.8229 2.3828 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8410 1.2439 3.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 0.5985 4.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5440 1.3574 4.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 2.4302 3.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 2.3534 2.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -0.6061 2.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -1.1484 1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -2.3617 1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -0.1395 1.4365 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9763 -0.8144 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 0.2329 0.4443 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4127 1.0316 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 0.4036 -1.9012 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1117 -0.2453 -2.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 -0.8217 -3.3905 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4202 -1.5093 -3.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -2.7336 -2.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -2.6982 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 -1.6984 -0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 -4.1139 -0.8802 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5989 -4.6526 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -4.1968 0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 0.2596 -4.4761 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0120 -0.3123 -5.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 1.0005 -4.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4257 2.0725 -5.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 1.5439 -2.9244 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8351 2.1625 -2.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 1.2154 1.5947 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2498 2.3628 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 -3.0489 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2265 -2.1355 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 -3.1479 3.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 0.7088 4.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 1.9037 5.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 3.9783 5.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 3.7191 2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 3.1328 3.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 2.4790 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.6458 3.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -0.7167 4.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 0.6059 4.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 1.7447 3.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 2.5582 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 1.0845 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 -0.3152 4.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 1.2729 5.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 3.1479 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 0.4306 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -1.4548 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -1.4840 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -0.2741 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -0.3192 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -1.5863 -3.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 -0.8389 -3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -1.8039 -4.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 -4.7539 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 -5.6444 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -4.0050 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -4.7263 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -3.5442 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 0.9746 -4.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 0.4098 -6.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 0.3419 -4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 2.6067 -5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 2.3367 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 2.4111 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 3.0023 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 3.0180 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 1.9595 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 34 36 1 0 32 34 1 0 27 28 1 0 28 29 1 0 10 11 1 0 43 25 1 0 25 24 1 0 24 23 1 0 11 23 1 0 29 37 1 0 37 39 1 0 39 41 1 0 41 27 1 0 37 38 1 0 11 13 1 0 23 21 1 0 21 20 1 0 20 14 1 0 14 13 1 0 21 22 2 0 29 30 1 0 7 8 1 0 43 44 1 6 25 26 1 0 30 31 1 0 14 15 1 0 7 6 1 0 11 12 1 1 15 19 2 0 32 31 1 0 32 33 2 0 34 35 1 0 19 18 1 0 18 17 1 0 17 16 2 0 16 15 1 0 7 9 1 0 5 3 1 0 6 5 2 0 3 2 1 0 5 43 1 0 3 4 2 0 10 9 1 0 2 1 1 0 10 43 1 0 23 63 1 6 39 40 1 0 41 42 1 0 27 26 1 0 34 71 1 6 35 72 1 0 35 73 1 0 35 74 1 0 36 75 1 0 27 67 1 1 37 76 1 1 38 77 1 0 42 81 1 0 41 80 1 1 29 68 1 6 30 69 1 0 30 70 1 0 40 79 1 0 39 78 1 6 7 49 1 1 6 48 1 0 9 51 1 0 9 52 1 0 10 53 1 6 25 66 1 6 24 64 1 0 24 65 1 0 14 59 1 6 13 57 1 0 13 58 1 0 8 50 1 0 44 82 1 0 44 83 1 0 44 84 1 0 12 54 1 0 12 55 1 0 12 56 1 0 19 62 1 0 17 61 1 0 16 60 1 0 1 45 1 0 1 46 1 0 1 47 1 0 M END 3D SDF for NP0036489 (6'-O-lactoylborapetoside B)Mrv1652306202121383D 84 88 0 0 0 0 999 V2000 -5.2019 -2.4857 3.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 -1.3860 3.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 -0.4718 2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 -0.5396 1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 0.6140 2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 1.1147 3.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 2.2383 4.4204 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4170 3.2746 4.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 2.7969 3.4154 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1190 1.8349 2.2654 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0257 0.8006 2.6392 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2959 -0.0314 3.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 1.5595 2.9161 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6120 0.8229 2.3828 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8410 1.2439 3.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 0.5985 4.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5440 1.3574 4.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 2.4302 3.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 2.3534 2.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -0.6061 2.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -1.1484 1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -2.3617 1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -0.1395 1.4365 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9763 -0.8144 0.9256 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9819 0.2329 0.4443 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4127 1.0316 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 0.4036 -1.9012 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1117 -0.2453 -2.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 -0.8217 -3.3905 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4202 -1.5093 -3.4750 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4131 -2.7336 -2.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -2.6982 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 -1.6984 -0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 -4.1139 -0.8802 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5989 -4.6526 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -4.1968 0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 0.2596 -4.4761 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0120 -0.3123 -5.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 1.0005 -4.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4257 2.0725 -5.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 1.5439 -2.9244 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8351 2.1625 -2.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 1.2154 1.5947 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2498 2.3628 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 -3.0489 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2265 -2.1355 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 -3.1479 3.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 0.7088 4.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 1.9037 5.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 3.9783 5.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 3.7191 2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 3.1328 3.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 2.4790 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.6458 3.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -0.7167 4.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 0.6059 4.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 1.7447 3.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 2.5582 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 1.0845 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 -0.3152 4.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 1.2729 5.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 3.1479 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 0.4306 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -1.4548 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -1.4840 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -0.2741 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -0.3192 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -1.5863 -3.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 -0.8389 -3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -1.8039 -4.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 -4.7539 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 -5.6444 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -4.0050 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -4.7263 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -3.5442 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 0.9746 -4.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 0.4098 -6.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 0.3419 -4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 2.6067 -5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 2.3367 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 2.4111 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 3.0023 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 3.0180 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 1.9595 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 34 36 1 0 0 0 0 32 34 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 10 11 1 0 0 0 0 43 25 1 0 0 0 0 25 24 1 0 0 0 0 24 23 1 0 0 0 0 11 23 1 0 0 0 0 29 37 1 0 0 0 0 37 39 1 0 0 0 0 39 41 1 0 0 0 0 41 27 1 0 0 0 0 37 38 1 0 0 0 0 11 13 1 0 0 0 0 23 21 1 0 0 0 0 21 20 1 0 0 0 0 20 14 1 0 0 0 0 14 13 1 0 0 0 0 21 22 2 0 0 0 0 29 30 1 0 0 0 0 7 8 1 0 0 0 0 43 44 1 6 0 0 0 25 26 1 0 0 0 0 30 31 1 0 0 0 0 14 15 1 0 0 0 0 7 6 1 0 0 0 0 11 12 1 1 0 0 0 15 19 2 0 0 0 0 32 31 1 0 0 0 0 32 33 2 0 0 0 0 34 35 1 0 0 0 0 19 18 1 0 0 0 0 18 17 1 0 0 0 0 17 16 2 0 0 0 0 16 15 1 0 0 0 0 7 9 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 3 2 1 0 0 0 0 5 43 1 0 0 0 0 3 4 2 0 0 0 0 10 9 1 0 0 0 0 2 1 1 0 0 0 0 10 43 1 0 0 0 0 23 63 1 6 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 27 26 1 0 0 0 0 34 71 1 6 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 27 67 1 1 0 0 0 37 76 1 1 0 0 0 38 77 1 0 0 0 0 42 81 1 0 0 0 0 41 80 1 1 0 0 0 29 68 1 6 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 40 79 1 0 0 0 0 39 78 1 6 0 0 0 7 49 1 1 0 0 0 6 48 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 6 0 0 0 25 66 1 6 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 14 59 1 6 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 8 50 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 19 62 1 0 0 0 0 17 61 1 0 0 0 0 16 60 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 M END > <DATABASE_ID> NP0036489 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])C(=O)O[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(O[H])C([H])=C(C(=O)OC([H])([H])[H])[C@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H40O14/c1-13(31)25(36)41-12-19-22(33)23(34)24(35)28(43-19)44-21-9-16-27(38)42-18(14-5-6-40-11-14)10-29(16,2)20-8-15(32)7-17(26(37)39-4)30(20,21)3/h5-7,11,13,15-16,18-24,28,31-35H,8-10,12H2,1-4H3/t13-,15-,16+,18-,19+,20-,21-,22+,23-,24+,28-,29+,30-/m0/s1 > <INCHI_KEY> TWCFWUCIYSSCJZ-RODQSDPDSA-N > <FORMULA> C30H40O14 > <MOLECULAR_WEIGHT> 624.636 > <EXACT_MASS> 624.241805968 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 62.46261067763959 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S)-2-hydroxypropanoyl]oxy}methyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate > <ALOGPS_LOGP> 0.29 > <JCHEM_LOGP> -0.21389022933333457 > <ALOGPS_LOGS> -2.97 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.854216427218873 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.145423205868022 > <JCHEM_PKA_STRONGEST_BASIC> -2.861391255840769 > <JCHEM_POLAR_SURFACE_AREA> 211.64999999999998 > <JCHEM_REFRACTIVITY> 146.35220000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.66e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S)-2-hydroxypropanoyl]oxy}methyl)oxan-2-yl]oxy}-1H,2H,4aH,5H,6H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0036489 (6'-O-lactoylborapetoside B)RDKit 3D 84 88 0 0 0 0 0 0 0 0999 V2000 -5.2019 -2.4857 3.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3334 -1.3860 3.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 -0.4718 2.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8491 -0.5396 1.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 0.6140 2.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3734 1.1147 3.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 2.2383 4.4204 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4170 3.2746 4.8203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 2.7969 3.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 1.8349 2.2654 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0257 0.8006 2.6392 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2959 -0.0314 3.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 1.5595 2.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 0.8229 2.3828 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8410 1.2439 3.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 0.5985 4.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5440 1.3574 4.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 2.4302 3.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 2.3534 2.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -0.6061 2.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -1.1484 1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2374 -2.3617 1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2975 -0.1395 1.4365 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9763 -0.8144 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 0.2329 0.4443 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4127 1.0316 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 0.4036 -1.9012 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1117 -0.2453 -2.0803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 -0.8217 -3.3905 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4202 -1.5093 -3.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -2.7336 -2.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -2.6982 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 -1.6984 -0.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 -4.1139 -0.8802 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5989 -4.6526 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -4.1968 0.3676 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 0.2596 -4.4761 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0120 -0.3123 -5.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 1.0005 -4.3371 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4257 2.0725 -5.2928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 1.5439 -2.9244 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8351 2.1625 -2.8208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 1.2154 1.5947 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2498 2.3628 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 -3.0489 2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2265 -2.1355 2.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 -3.1479 3.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 0.7088 4.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0128 1.9037 5.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 3.9783 5.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9121 3.7191 2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6202 3.1328 3.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 2.4790 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 -0.6458 3.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -0.7167 4.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4159 0.6059 4.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 1.7447 3.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 2.5582 2.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 1.0845 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1323 -0.3152 4.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3065 1.2729 5.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5869 3.1479 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7193 0.4306 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 -1.4548 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7169 -1.4840 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -0.2741 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -0.3192 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 -1.5863 -3.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 -0.8389 -3.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -1.8039 -4.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5681 -4.7539 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 -5.6444 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -4.0050 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -4.7263 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -3.5442 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 0.9746 -4.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2451 0.4098 -6.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 0.3419 -4.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 2.6067 -5.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 2.3367 -2.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 2.4111 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 3.0023 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6261 3.0180 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0436 1.9595 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 34 36 1 0 32 34 1 0 27 28 1 0 28 29 1 0 10 11 1 0 43 25 1 0 25 24 1 0 24 23 1 0 11 23 1 0 29 37 1 0 37 39 1 0 39 41 1 0 41 27 1 0 37 38 1 0 11 13 1 0 23 21 1 0 21 20 1 0 20 14 1 0 14 13 1 0 21 22 2 0 29 30 1 0 7 8 1 0 43 44 1 6 25 26 1 0 30 31 1 0 14 15 1 0 7 6 1 0 11 12 1 1 15 19 2 0 32 31 1 0 32 33 2 0 34 35 1 0 19 18 1 0 18 17 1 0 17 16 2 0 16 15 1 0 7 9 1 0 5 3 1 0 6 5 2 0 3 2 1 0 5 43 1 0 3 4 2 0 10 9 1 0 2 1 1 0 10 43 1 0 23 63 1 6 39 40 1 0 41 42 1 0 27 26 1 0 34 71 1 6 35 72 1 0 35 73 1 0 35 74 1 0 36 75 1 0 27 67 1 1 37 76 1 1 38 77 1 0 42 81 1 0 41 80 1 1 29 68 1 6 30 69 1 0 30 70 1 0 40 79 1 0 39 78 1 6 7 49 1 1 6 48 1 0 9 51 1 0 9 52 1 0 10 53 1 6 25 66 1 6 24 64 1 0 24 65 1 0 14 59 1 6 13 57 1 0 13 58 1 0 8 50 1 0 44 82 1 0 44 83 1 0 44 84 1 0 12 54 1 0 12 55 1 0 12 56 1 0 19 62 1 0 17 61 1 0 16 60 1 0 1 45 1 0 1 46 1 0 1 47 1 0 M END PDB for NP0036489 (6'-O-lactoylborapetoside B)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -5.202 -2.486 3.038 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.333 -1.386 3.312 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.269 -0.472 2.311 0.00 0.00 C+0 HETATM 4 O UNK 0 -4.849 -0.540 1.239 0.00 0.00 O+0 HETATM 5 C UNK 0 -3.318 0.614 2.668 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.373 1.115 3.919 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.528 2.238 4.420 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.417 3.275 4.820 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.511 2.797 3.415 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.119 1.835 2.265 0.00 0.00 C+0 HETATM 11 C UNK 0 0.026 0.801 2.639 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.296 -0.031 3.911 0.00 0.00 C+0 HETATM 13 C UNK 0 1.361 1.560 2.916 0.00 0.00 C+0 HETATM 14 C UNK 0 2.612 0.823 2.383 0.00 0.00 C+0 HETATM 15 C UNK 0 3.841 1.244 3.129 0.00 0.00 C+0 HETATM 16 C UNK 0 4.451 0.599 4.245 0.00 0.00 C+0 HETATM 17 C UNK 0 5.544 1.357 4.588 0.00 0.00 C+0 HETATM 18 O UNK 0 5.652 2.430 3.765 0.00 0.00 O+0 HETATM 19 C UNK 0 4.625 2.353 2.880 0.00 0.00 C+0 HETATM 20 O UNK 0 2.451 -0.606 2.437 0.00 0.00 O+0 HETATM 21 C UNK 0 1.360 -1.148 1.837 0.00 0.00 C+0 HETATM 22 O UNK 0 1.237 -2.362 1.706 0.00 0.00 O+0 HETATM 23 C UNK 0 0.298 -0.140 1.437 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.976 -0.814 0.926 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.982 0.233 0.444 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.413 1.032 -0.612 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.368 0.404 -1.901 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.112 -0.245 -2.080 0.00 0.00 O+0 HETATM 29 C UNK 0 0.049 -0.822 -3.390 0.00 0.00 C+0 HETATM 30 C UNK 0 1.420 -1.509 -3.475 0.00 0.00 C+0 HETATM 31 O UNK 0 1.413 -2.734 -2.716 0.00 0.00 O+0 HETATM 32 C UNK 0 1.998 -2.698 -1.484 0.00 0.00 C+0 HETATM 33 O UNK 0 2.470 -1.698 -0.958 0.00 0.00 O+0 HETATM 34 C UNK 0 2.012 -4.114 -0.880 0.00 0.00 C+0 HETATM 35 C UNK 0 0.599 -4.653 -0.703 0.00 0.00 C+0 HETATM 36 O UNK 0 2.691 -4.197 0.368 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.060 0.260 -4.476 0.00 0.00 C+0 HETATM 38 O UNK 0 0.012 -0.312 -5.784 0.00 0.00 O+0 HETATM 39 C UNK 0 -1.387 1.000 -4.337 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.426 2.072 -5.293 0.00 0.00 O+0 HETATM 41 C UNK 0 -1.543 1.544 -2.924 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.835 2.163 -2.821 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.414 1.215 1.595 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.250 2.363 0.947 0.00 0.00 C+0 HETATM 45 H UNK 0 -4.844 -3.049 2.171 0.00 0.00 H+0 HETATM 46 H UNK 0 -6.226 -2.135 2.878 0.00 0.00 H+0 HETATM 47 H UNK 0 -5.194 -3.148 3.908 0.00 0.00 H+0 HETATM 48 H UNK 0 -4.076 0.709 4.645 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.013 1.904 5.326 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.881 3.978 5.224 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.912 3.719 2.973 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.620 3.133 3.960 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.666 2.479 1.495 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.191 -0.646 3.800 0.00 0.00 H+0 HETATM 55 H UNK 0 0.517 -0.717 4.176 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.416 0.606 4.790 0.00 0.00 H+0 HETATM 57 H UNK 0 1.459 1.745 3.995 0.00 0.00 H+0 HETATM 58 H UNK 0 1.351 2.558 2.459 0.00 0.00 H+0 HETATM 59 H UNK 0 2.767 1.085 1.327 0.00 0.00 H+0 HETATM 60 H UNK 0 4.132 -0.315 4.728 0.00 0.00 H+0 HETATM 61 H UNK 0 6.306 1.273 5.349 0.00 0.00 H+0 HETATM 62 H UNK 0 4.587 3.148 2.147 0.00 0.00 H+0 HETATM 63 H UNK 0 0.719 0.431 0.598 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.424 -1.455 1.693 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.717 -1.484 0.097 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.859 -0.274 0.034 0.00 0.00 H+0 HETATM 67 H UNK 0 -2.188 -0.319 -2.000 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.728 -1.586 -3.526 0.00 0.00 H+0 HETATM 69 H UNK 0 2.222 -0.839 -3.145 0.00 0.00 H+0 HETATM 70 H UNK 0 1.645 -1.804 -4.505 0.00 0.00 H+0 HETATM 71 H UNK 0 2.568 -4.754 -1.574 0.00 0.00 H+0 HETATM 72 H UNK 0 0.620 -5.644 -0.239 0.00 0.00 H+0 HETATM 73 H UNK 0 0.010 -4.005 -0.045 0.00 0.00 H+0 HETATM 74 H UNK 0 0.071 -4.726 -1.659 0.00 0.00 H+0 HETATM 75 H UNK 0 2.256 -3.544 0.962 0.00 0.00 H+0 HETATM 76 H UNK 0 0.768 0.975 -4.388 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.245 0.410 -6.395 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.225 0.342 -4.597 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.208 2.607 -5.043 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.806 2.337 -2.746 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.934 2.411 -1.882 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.737 3.002 1.692 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.626 3.018 0.329 0.00 0.00 H+0 HETATM 84 H UNK 0 -4.044 1.960 0.307 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 3 6 43 CONECT 6 7 5 48 CONECT 7 8 6 9 49 CONECT 8 7 50 CONECT 9 7 10 51 52 CONECT 10 11 9 43 53 CONECT 11 10 23 13 12 CONECT 12 11 54 55 56 CONECT 13 11 14 57 58 CONECT 14 20 13 15 59 CONECT 15 14 19 16 CONECT 16 17 15 60 CONECT 17 18 16 61 CONECT 18 19 17 CONECT 19 15 18 62 CONECT 20 21 14 CONECT 21 23 20 22 CONECT 22 21 CONECT 23 24 11 21 63 CONECT 24 25 23 64 65 CONECT 25 43 24 26 66 CONECT 26 25 27 CONECT 27 28 41 26 67 CONECT 28 27 29 CONECT 29 28 37 30 68 CONECT 30 29 31 69 70 CONECT 31 30 32 CONECT 32 34 31 33 CONECT 33 32 CONECT 34 36 32 35 71 CONECT 35 34 72 73 74 CONECT 36 34 75 CONECT 37 29 39 38 76 CONECT 38 37 77 CONECT 39 37 41 40 78 CONECT 40 39 79 CONECT 41 39 27 42 80 CONECT 42 41 81 CONECT 43 25 44 5 10 CONECT 44 43 82 83 84 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 6 CONECT 49 7 CONECT 50 8 CONECT 51 9 CONECT 52 9 CONECT 53 10 CONECT 54 12 CONECT 55 12 CONECT 56 12 CONECT 57 13 CONECT 58 13 CONECT 59 14 CONECT 60 16 CONECT 61 17 CONECT 62 19 CONECT 63 23 CONECT 64 24 CONECT 65 24 CONECT 66 25 CONECT 67 27 CONECT 68 29 CONECT 69 30 CONECT 70 30 CONECT 71 34 CONECT 72 35 CONECT 73 35 CONECT 74 35 CONECT 75 36 CONECT 76 37 CONECT 77 38 CONECT 78 39 CONECT 79 40 CONECT 80 41 CONECT 81 42 CONECT 82 44 CONECT 83 44 CONECT 84 44 MASTER 0 0 0 0 0 0 0 0 84 0 176 0 END SMILES for NP0036489 (6'-O-lactoylborapetoside B)[H]O[C@]([H])(C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])C(=O)O[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(O[H])C([H])=C(C(=O)OC([H])([H])[H])[C@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H] INCHI for NP0036489 (6'-O-lactoylborapetoside B)InChI=1S/C30H40O14/c1-13(31)25(36)41-12-19-22(33)23(34)24(35)28(43-19)44-21-9-16-27(38)42-18(14-5-6-40-11-14)10-29(16,2)20-8-15(32)7-17(26(37)39-4)30(20,21)3/h5-7,11,13,15-16,18-24,28,31-35H,8-10,12H2,1-4H3/t13-,15-,16+,18-,19+,20-,21-,22+,23-,24+,28-,29+,30-/m0/s1 3D Structure for NP0036489 (6'-O-lactoylborapetoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H40O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.6360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.24181 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S)-2-hydroxypropanoyl]oxy}methyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S)-2-hydroxypropanoyl]oxy}methyl)oxan-2-yl]oxy}-1H,2H,4aH,5H,6H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]([H])(C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])C(=O)O[C@]([H])(C4=C([H])OC([H])=C4[H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]([H])(O[H])C([H])=C(C(=O)OC([H])([H])[H])[C@]23C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H40O14/c1-13(31)25(36)41-12-19-22(33)23(34)24(35)28(43-19)44-21-9-16-27(38)42-18(14-5-6-40-11-14)10-29(16,2)20-8-15(32)7-17(26(37)39-4)30(20,21)3/h5-7,11,13,15-16,18-24,28,31-35H,8-10,12H2,1-4H3/t13-,15-,16+,18-,19+,20-,21-,22+,23-,24+,28-,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TWCFWUCIYSSCJZ-RODQSDPDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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