Showing NP-Card for sarasinoside Q (NP0036890)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:56:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:08:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0036890 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | sarasinoside Q | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sarasinoside Q belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. sarasinoside Q is found in Lipastrotethya sp. It was first documented in 2012 (Lee, J. -H., et al.). Based on a literature review very few articles have been published on Sarasinoside Q. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0036890 (sarasinoside Q)
Mrv1652306202121563D
192200 0 0 0 0 999 V2000
1.7261 2.1726 7.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 3.3211 6.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 4.4881 6.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 3.0583 5.3756 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 1.7631 4.7730 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9009 1.5507 3.4155 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5578 1.1811 3.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5471 1.6599 2.8378 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7300 0.8278 3.1110 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6925 0.9115 2.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4886 -0.0030 0.9770 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0581 -1.3681 1.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6862 -2.3703 0.2778 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2470 -2.0416 -1.1425 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7574 -2.4045 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 -0.4839 -1.5227 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9755 -0.0184 -2.7242 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7146 -0.6087 -4.1208 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5505 -2.0922 -4.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3326 -3.0373 -4.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3676 -2.7507 -5.6726 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2508 -3.9532 -6.6106 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1720 -4.9063 -6.0205 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4236 -6.3752 -6.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4282 -7.3824 -5.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4772 -6.5263 -8.0154 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2030 -6.1084 -8.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9959 -4.9414 -9.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2163 -7.1841 -9.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 -7.0468 -8.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 -5.8085 -8.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 -8.1874 -9.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1774 -4.5584 -4.4980 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4260 -5.1562 -3.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 -5.0095 -3.7168 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8027 -4.4620 -2.2700 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4375 -2.9604 -2.1933 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0455 -2.8861 -1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3640 -2.4101 -3.4921 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1685 0.5567 -0.3119 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3999 1.8572 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6198 1.0107 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3389 1.2571 4.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8249 2.5963 4.2941 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1999 3.5083 3.2271 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4259 4.8665 3.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 5.8211 2.5868 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2149 6.3103 2.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2923 7.4347 2.9610 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7797 7.0143 4.3551 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7996 6.0163 4.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 8.6342 2.9415 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8546 9.1940 4.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0543 8.2605 2.3766 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9734 9.3191 2.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 6.9374 3.0110 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9116 6.5979 2.7562 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4372 6.4290 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8730 5.9824 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7923 6.6073 0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2897 3.1645 3.0893 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8788 3.9040 2.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4765 0.4960 2.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8833 0.6992 2.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3887 -0.2960 1.3462 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0930 0.2133 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8511 -0.2513 -0.4858 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1312 -1.4283 -1.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 -1.9378 -1.9246 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3100 -3.2771 -2.5950 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1541 -3.8676 -3.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 -0.8997 -2.9437 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3811 -1.3434 -3.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0972 0.3675 -2.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6682 1.3765 -3.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 0.8918 -1.3449 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7213 1.9130 -0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 3.1911 -0.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8489 3.5188 0.7291 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3815 4.8449 0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9661 5.0420 2.2509 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0444 4.7682 3.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 5.8902 0.4939 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8580 7.2151 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 5.6259 -0.9187 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7654 6.5736 -1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2929 4.1959 -1.0641 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9627 4.0032 -2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 0.5657 3.7356 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0349 0.6372 3.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1617 1.7237 4.6225 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7927 1.5922 5.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5198 1.5799 7.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0782 2.5596 7.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1285 1.5445 6.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5796 3.8845 4.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3367 0.9693 5.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9111 2.4721 2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8938 1.4817 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 -0.2156 3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 -0.0983 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6447 -1.7103 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1392 -1.3260 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5915 -2.4132 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 -3.3707 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 -3.3913 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 -2.4094 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 -1.7098 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0278 -0.3924 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8899 1.0657 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0283 -0.1926 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 -0.1618 -4.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5307 -0.3024 -4.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 -1.8272 -6.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3676 -2.6954 -5.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2272 -4.4455 -6.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9701 -3.6273 -7.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1960 -4.5928 -6.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 -6.6765 -6.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 -8.3435 -6.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 -7.0187 -5.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 -7.5994 -4.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 -5.9383 -8.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 -7.5654 -8.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 -8.1285 -9.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 -5.0981 -7.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 -5.3003 -9.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 -6.0766 -7.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6244 -8.4964 -8.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 -7.8826 -10.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4757 -9.0636 -9.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 -4.6856 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 -5.0327 -4.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3038 -6.2307 -3.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -6.0985 -3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9990 -4.7576 -4.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 -4.6904 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0380 -5.0514 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 -3.6208 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 2.5992 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8141 2.3419 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 1.6514 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6428 1.7609 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2615 0.1910 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0935 1.4850 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9118 2.5633 4.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 3.0204 5.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 3.3473 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 5.3278 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 7.7352 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 7.8590 4.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 6.5907 4.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 5.6233 5.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2523 9.4413 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 9.7798 4.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 8.1878 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8151 9.0702 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 7.0471 4.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 6.3821 3.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3534 6.3243 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9094 4.8908 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4187 6.3995 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 3.4919 3.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7723 4.8502 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 1.7055 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4787 -0.3779 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9674 -1.2989 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -0.5032 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1964 -2.1283 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0878 -3.1589 -3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 -3.9798 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9104 -3.2736 -3.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2932 -0.6586 -3.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6602 -1.6220 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2296 0.1665 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 0.8957 -3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0300 1.2986 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2072 3.1706 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2227 4.9401 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3609 6.0536 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 4.3417 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3113 5.4227 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4842 5.8555 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 7.7728 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5965 5.8227 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 6.2126 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 4.0725 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 3.0466 -2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3823 -0.3916 4.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3790 0.7691 4.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5413 2.6643 4.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4489 2.3313 6.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
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76 77 1 0 0 0 0
87 85 1 0 0 0 0
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85 83 1 0 0 0 0
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2 3 2 0 0 0 0
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16109 1 6 0 0 0
39 37 1 0 0 0 0
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37 38 1 1 0 0 0
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69169 1 1 0 0 0
71172 1 0 0 0 0
6 98 1 6 0 0 0
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38139 1 0 0 0 0
M END
3D MOL for NP0036890 (sarasinoside Q)
RDKit 3D
192200 0 0 0 0 0 0 0 0999 V2000
1.7261 2.1726 7.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 3.3211 6.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 4.4881 6.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 3.0583 5.3756 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 1.7631 4.7730 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9009 1.5507 3.4155 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5578 1.1811 3.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5471 1.6599 2.8378 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7300 0.8278 3.1110 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6925 0.9115 2.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.7797 7.0143 4.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 6.0163 4.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.4765 0.4960 2.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8833 0.6992 2.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3887 -0.2960 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.8511 -0.2513 -0.4858 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.9770 -1.9378 -1.9246 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.0972 0.3675 -2.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6682 1.3765 -3.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 0.8918 -1.3449 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7213 1.9130 -0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 3.1911 -0.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8489 3.5188 0.7291 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3815 4.8449 0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9661 5.0420 2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0444 4.7682 3.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 5.8902 0.4939 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8580 7.2151 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.7654 6.5736 -1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2929 4.1959 -1.0641 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9627 4.0032 -2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 0.5657 3.7356 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0349 0.6372 3.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1617 1.7237 4.6225 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7927 1.5922 5.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5198 1.5799 7.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4187 6.3995 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 3.4919 3.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7723 4.8502 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 1.7055 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4787 -0.3779 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9674 -1.2989 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -0.5032 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6602 -1.6220 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2296 0.1665 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0300 1.2986 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3113 5.4227 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4842 5.8555 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 7.7728 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3288 6.2126 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 4.0725 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 3.0466 -2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3823 -0.3916 4.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3790 0.7691 4.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5413 2.6643 4.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4489 2.3313 6.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
67 66 1 0
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6 5 1 0
5 91 1 0
91 89 1 0
89 64 1 0
14 37 1 0
16 17 1 0
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18 19 1 0
64 63 1 0
63 6 1 0
89 90 1 0
91 92 1 0
37 36 1 0
19 20 2 0
33 35 1 0
35 36 1 0
33 20 1 0
5 4 1 0
65 66 1 0
81 82 1 0
67 76 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 33 1 0
76 74 1 0
40 41 1 6
74 72 1 0
40 42 1 0
72 69 1 0
23 24 1 0
69 68 1 0
24 26 1 0
68 67 1 0
26 27 1 0
72 73 1 0
27 29 1 0
74 75 1 0
29 30 2 3
30 31 1 0
11 10 1 0
78 87 1 0
14 15 1 1
47 56 1 0
33 34 1 1
56 54 1 0
24 25 1 0
54 52 1 0
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52 49 1 0
27 28 2 0
49 48 1 0
30 32 1 0
48 47 1 0
57 58 1 0
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52 53 1 0
58 60 2 0
6 7 1 0
54 55 1 0
4 2 1 0
56 57 1 0
2 1 1 0
2 3 2 0
70 71 1 0
19 39 1 0
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39 37 1 0
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37 38 1 1
80 81 1 0
69 70 1 0
64 65 1 0
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6 98 1 6
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5 97 1 1
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21114 1 0
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32130 1 0
32131 1 0
59160 1 0
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59162 1 0
1 93 1 0
1 94 1 0
1 95 1 0
38139 1 0
M END
3D SDF for NP0036890 (sarasinoside Q)
Mrv1652306202121563D
192200 0 0 0 0 999 V2000
1.7261 2.1726 7.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 3.3211 6.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 4.4881 6.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 3.0583 5.3756 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 1.7631 4.7730 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9009 1.5507 3.4155 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5578 1.1811 3.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5471 1.6599 2.8378 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7300 0.8278 3.1110 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6925 0.9115 2.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4886 -0.0030 0.9770 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0581 -1.3681 1.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6862 -2.3703 0.2778 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2470 -2.0416 -1.1425 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7574 -2.4045 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 -0.4839 -1.5227 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9755 -0.0184 -2.7242 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7146 -0.6087 -4.1208 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5505 -2.0922 -4.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3326 -3.0373 -4.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3676 -2.7507 -5.6726 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2508 -3.9532 -6.6106 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1720 -4.9063 -6.0205 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4236 -6.3752 -6.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4282 -7.3824 -5.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4772 -6.5263 -8.0154 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2030 -6.1084 -8.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9959 -4.9414 -9.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2163 -7.1841 -9.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 -7.0468 -8.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8357 -5.8085 -8.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 -8.1874 -9.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1774 -4.5584 -4.4980 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4260 -5.1562 -3.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9083 -5.0095 -3.7168 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8027 -4.4620 -2.2700 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4375 -2.9604 -2.1933 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.1685 0.5567 -0.3119 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3999 1.8572 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6198 1.0107 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3389 1.2571 4.3332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8249 2.5963 4.2941 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1999 3.5083 3.2271 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4259 4.8665 3.6496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 5.8211 2.5868 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2149 6.3103 2.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2923 7.4347 2.9610 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7797 7.0143 4.3551 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7996 6.0163 4.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 8.6342 2.9415 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8546 9.1940 4.2518 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0543 8.2605 2.3766 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9734 9.3191 2.7074 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 6.9374 3.0110 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9116 6.5979 2.7562 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4372 6.4290 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8730 5.9824 1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7923 6.6073 0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2897 3.1645 3.0893 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8788 3.9040 2.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4765 0.4960 2.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8833 0.6992 2.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3887 -0.2960 1.3462 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0930 0.2133 0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8511 -0.2513 -0.4858 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1312 -1.4283 -1.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9770 -1.9378 -1.9246 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3100 -3.2771 -2.5950 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1541 -3.8676 -3.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4906 -0.8997 -2.9437 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3811 -1.3434 -3.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0972 0.3675 -2.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6682 1.3765 -3.1226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2600 0.8918 -1.3449 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7213 1.9130 -0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 3.1911 -0.5720 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8489 3.5188 0.7291 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3815 4.8449 0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9661 5.0420 2.2509 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0444 4.7682 3.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 5.8902 0.4939 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8580 7.2151 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8036 5.6259 -0.9187 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7654 6.5736 -1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2929 4.1959 -1.0641 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9627 4.0032 -2.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6150 0.5657 3.7356 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0349 0.6372 3.5886 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1617 1.7237 4.6225 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7927 1.5922 5.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5198 1.5799 7.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0782 2.5596 7.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1285 1.5445 6.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5796 3.8845 4.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3367 0.9693 5.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9111 2.4721 2.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8938 1.4817 1.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4458 -0.2156 3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4110 -0.0983 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6447 -1.7103 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1392 -1.3260 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5915 -2.4132 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 -3.3707 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9277 -3.3913 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 -2.4094 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 -1.7098 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0278 -0.3924 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8899 1.0657 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0283 -0.1926 -2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8012 -0.1618 -4.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5307 -0.3024 -4.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1815 -1.8272 -6.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3676 -2.6954 -5.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2272 -4.4455 -6.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9701 -3.6273 -7.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1960 -4.5928 -6.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 -6.6765 -6.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 -8.3435 -6.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 -7.0187 -5.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 -7.5994 -4.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 -5.9383 -8.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 -7.5654 -8.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 -8.1285 -9.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 -5.0981 -7.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3059 -5.3003 -9.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 -6.0766 -7.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6244 -8.4964 -8.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7126 -7.8826 -10.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4757 -9.0636 -9.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 -4.6856 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 -5.0327 -4.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3038 -6.2307 -3.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9020 -6.0985 -3.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9990 -4.7576 -4.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7227 -4.6904 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0380 -5.0514 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4150 -3.6208 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4369 2.5992 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8141 2.3419 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 1.6514 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6428 1.7609 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2615 0.1910 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0935 1.4850 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9118 2.5633 4.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6734 3.0204 5.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 3.3473 2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8978 5.3278 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 7.7352 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 7.8590 4.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0306 6.5907 4.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8874 5.6233 5.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2523 9.4413 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 9.7798 4.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 8.1878 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8151 9.0702 2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4692 7.0471 4.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4845 6.3821 3.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3534 6.3243 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9094 4.8908 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4187 6.3995 2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8074 3.4919 3.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7723 4.8502 2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0357 1.7055 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4787 -0.3779 1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9674 -1.2989 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -0.5032 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1964 -2.1283 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0878 -3.1589 -3.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 -3.9798 -1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9104 -3.2736 -3.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2932 -0.6586 -3.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6602 -1.6220 -3.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2296 0.1665 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1707 0.8957 -3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0300 1.2986 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2072 3.1706 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2227 4.9401 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3609 6.0536 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7968 4.3417 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3113 5.4227 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4842 5.8555 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 7.7728 0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5965 5.8227 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3288 6.2126 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 4.0725 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7578 3.0466 -2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3823 -0.3916 4.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3790 0.7691 4.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5413 2.6643 4.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4489 2.3313 6.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
67 66 1 0 0 0 0
76 77 1 0 0 0 0
87 85 1 0 0 0 0
87 88 1 0 0 0 0
85 83 1 0 0 0 0
83 80 1 0 0 0 0
80 79 1 0 0 0 0
79 78 1 0 0 0 0
9 8 1 0 0 0 0
8 61 1 0 0 0 0
61 45 1 0 0 0 0
45 44 1 0 0 0 0
44 43 1 0 0 0 0
43 9 1 0 0 0 0
45 46 1 0 0 0 0
61 62 1 0 0 0 0
8 7 1 0 0 0 0
12 11 1 0 0 0 0
83 84 1 0 0 0 0
85 86 1 0 0 0 0
12 13 1 0 0 0 0
11 40 1 0 0 0 0
40 16 1 0 0 0 0
14 13 1 0 0 0 0
14 16 1 0 0 0 0
6 5 1 0 0 0 0
5 91 1 0 0 0 0
91 89 1 0 0 0 0
89 64 1 0 0 0 0
14 37 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
64 63 1 0 0 0 0
63 6 1 0 0 0 0
89 90 1 0 0 0 0
91 92 1 0 0 0 0
37 36 1 0 0 0 0
19 20 2 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
33 20 1 0 0 0 0
5 4 1 0 0 0 0
65 66 1 0 0 0 0
81 82 1 0 0 0 0
67 76 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 33 1 0 0 0 0
76 74 1 0 0 0 0
40 41 1 6 0 0 0
74 72 1 0 0 0 0
40 42 1 0 0 0 0
72 69 1 0 0 0 0
23 24 1 0 0 0 0
69 68 1 0 0 0 0
24 26 1 0 0 0 0
68 67 1 0 0 0 0
26 27 1 0 0 0 0
72 73 1 0 0 0 0
27 29 1 0 0 0 0
74 75 1 0 0 0 0
29 30 2 3 0 0 0
30 31 1 0 0 0 0
11 10 1 0 0 0 0
78 87 1 0 0 0 0
14 15 1 1 0 0 0
47 56 1 0 0 0 0
33 34 1 1 0 0 0
56 54 1 0 0 0 0
24 25 1 0 0 0 0
54 52 1 0 0 0 0
23118 1 6 0 0 0
52 49 1 0 0 0 0
27 28 2 0 0 0 0
49 48 1 0 0 0 0
30 32 1 0 0 0 0
48 47 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
52 53 1 0 0 0 0
58 60 2 0 0 0 0
6 7 1 0 0 0 0
54 55 1 0 0 0 0
4 2 1 0 0 0 0
56 57 1 0 0 0 0
2 1 1 0 0 0 0
2 3 2 0 0 0 0
70 71 1 0 0 0 0
19 39 1 0 0 0 0
50 51 1 0 0 0 0
16109 1 6 0 0 0
39 37 1 0 0 0 0
78 77 1 0 0 0 0
37 38 1 1 0 0 0
80 81 1 0 0 0 0
69 70 1 0 0 0 0
64 65 1 0 0 0 0
49 50 1 0 0 0 0
47 46 1 0 0 0 0
9 10 1 0 0 0 0
78178 1 6 0 0 0
83183 1 1 0 0 0
84184 1 0 0 0 0
85185 1 6 0 0 0
86186 1 0 0 0 0
87187 1 1 0 0 0
81180 1 0 0 0 0
81181 1 0 0 0 0
80179 1 6 0 0 0
82182 1 0 0 0 0
88188 1 0 0 0 0
67168 1 1 0 0 0
72173 1 6 0 0 0
73174 1 0 0 0 0
74175 1 1 0 0 0
75176 1 0 0 0 0
76177 1 6 0 0 0
70170 1 0 0 0 0
70171 1 0 0 0 0
69169 1 1 0 0 0
71172 1 0 0 0 0
6 98 1 6 0 0 0
89189 1 1 0 0 0
90190 1 0 0 0 0
91191 1 6 0 0 0
92192 1 0 0 0 0
5 97 1 1 0 0 0
4 96 1 0 0 0 0
65166 1 0 0 0 0
65167 1 0 0 0 0
64165 1 6 0 0 0
47149 1 6 0 0 0
52154 1 6 0 0 0
53155 1 0 0 0 0
54156 1 6 0 0 0
55157 1 0 0 0 0
56158 1 1 0 0 0
57159 1 0 0 0 0
50151 1 0 0 0 0
50152 1 0 0 0 0
49150 1 6 0 0 0
51153 1 0 0 0 0
9100 1 1 0 0 0
45148 1 6 0 0 0
61163 1 1 0 0 0
62164 1 0 0 0 0
8 99 1 6 0 0 0
44146 1 0 0 0 0
44147 1 0 0 0 0
12102 1 0 0 0 0
12103 1 0 0 0 0
11101 1 6 0 0 0
13104 1 0 0 0 0
13105 1 0 0 0 0
17110 1 0 0 0 0
17111 1 0 0 0 0
18112 1 0 0 0 0
18113 1 0 0 0 0
35135 1 0 0 0 0
35136 1 0 0 0 0
36137 1 0 0 0 0
36138 1 0 0 0 0
21114 1 0 0 0 0
21115 1 0 0 0 0
22116 1 0 0 0 0
22117 1 0 0 0 0
41140 1 0 0 0 0
41141 1 0 0 0 0
41142 1 0 0 0 0
42143 1 0 0 0 0
42144 1 0 0 0 0
42145 1 0 0 0 0
24119 1 1 0 0 0
26123 1 0 0 0 0
26124 1 0 0 0 0
29125 1 0 0 0 0
31126 1 0 0 0 0
31127 1 0 0 0 0
31128 1 0 0 0 0
15106 1 0 0 0 0
15107 1 0 0 0 0
15108 1 0 0 0 0
34132 1 0 0 0 0
34133 1 0 0 0 0
34134 1 0 0 0 0
25120 1 0 0 0 0
25121 1 0 0 0 0
25122 1 0 0 0 0
32129 1 0 0 0 0
32130 1 0 0 0 0
32131 1 0 0 0 0
59160 1 0 0 0 0
59161 1 0 0 0 0
59162 1 0 0 0 0
1 93 1 0 0 0 0
1 94 1 0 0 0 0
1 95 1 0 0 0 0
38139 1 0 0 0 0
M END
> <DATABASE_ID>
NP0036890
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C6=C7C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5(O[H])O6)C4(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])N([H])C(=O)C([H])([H])[H])[C@]3([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C62H100N2O28/c1-25(2)18-29(70)19-26(3)30-10-11-31-32-12-13-38-59(6,7)39(14-15-61(38,9)62(81,92-32)17-16-60(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-27(4)68)47(76)42(71)33(20-65)84-54)90-55-41(64-28(5)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h18,26,30,33-58,65-67,71-81H,10-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,30-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,60-,61+,62-/m1/s1
> <INCHI_KEY>
UWVCOIQJBOLWGF-SVCNRGEUSA-N
> <FORMULA>
C62H100N2O28
> <MOLECULAR_WEIGHT>
1321.468
> <EXACT_MASS>
1320.646260588
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
192
> <JCHEM_AVERAGE_POLARIZABILITY>
135.60448876953637
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(1R,2S,5S,7S,14R,15R)-1-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-18-oxatetracyclo[8.7.1.0^{2,7}.0^{11,15}]octadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide
> <ALOGPS_LOGP>
0.01
> <JCHEM_LOGP>
-3.234824462666666
> <ALOGPS_LOGS>
-2.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.763537489575883
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.294030757465539
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486741526203286
> <JCHEM_POLAR_SURFACE_AREA>
460.02000000000015
> <JCHEM_REFRACTIVITY>
312.7972999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.35e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(1R,2S,5S,7S,14R,15R)-1-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-18-oxatetracyclo[8.7.1.0^{2,7}.0^{11,15}]octadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0036890 (sarasinoside Q)
RDKit 3D
192200 0 0 0 0 0 0 0 0999 V2000
1.7261 2.1726 7.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 3.3211 6.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9723 4.4881 6.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 3.0583 5.3756 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 1.7631 4.7730 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9009 1.5507 3.4155 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5578 1.1811 3.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5471 1.6599 2.8378 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7300 0.8278 3.1110 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6925 0.9115 2.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4886 -0.0030 0.9770 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0581 -1.3681 1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 -2.3703 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2470 -2.0416 -1.1425 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7574 -2.4045 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0036890 (sarasinoside Q)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 1.726 2.173 7.084 0.00 0.00 C+0 HETATM 2 C UNK 0 2.317 3.321 6.317 0.00 0.00 C+0 HETATM 3 O UNK 0 1.972 4.488 6.509 0.00 0.00 O+0 HETATM 4 N UNK 0 3.261 3.058 5.376 0.00 0.00 N+0 HETATM 5 C UNK 0 3.638 1.763 4.773 0.00 0.00 C+0 HETATM 6 C UNK 0 2.901 1.551 3.416 0.00 0.00 C+0 HETATM 7 O UNK 0 1.558 1.181 3.754 0.00 0.00 O+0 HETATM 8 C UNK 0 0.547 1.660 2.838 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.730 0.828 3.111 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.692 0.912 2.059 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.489 -0.003 0.977 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.058 -1.368 1.351 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.686 -2.370 0.278 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.247 -2.042 -1.143 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.757 -2.405 -1.094 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.065 -0.484 -1.523 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.975 -0.018 -2.724 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.715 -0.609 -4.121 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.551 -2.092 -4.073 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.333 -3.037 -4.623 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.368 -2.751 -5.673 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.251 -3.953 -6.611 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.172 -4.906 -6.021 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.424 -6.375 -6.476 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.428 -7.382 -5.895 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.477 -6.526 -8.015 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.203 -6.108 -8.728 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.996 -4.941 -9.050 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.216 -7.184 -9.036 0.00 0.00 C+0 HETATM 30 C UNK 0 0.120 -7.047 -8.947 0.00 0.00 C+0 HETATM 31 C UNK 0 0.836 -5.809 -8.477 0.00 0.00 C+0 HETATM 32 C UNK 0 1.030 -8.187 -9.316 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.177 -4.558 -4.498 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.426 -5.156 -3.799 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.908 -5.010 -3.717 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.803 -4.462 -2.270 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.438 -2.960 -2.193 0.00 0.00 C+0 HETATM 38 O UNK 0 -0.046 -2.886 -1.813 0.00 0.00 O+0 HETATM 39 O UNK 0 -1.364 -2.410 -3.492 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.168 0.557 -0.312 0.00 0.00 C+0 HETATM 41 C UNK 0 -1.400 1.857 -0.696 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.620 1.011 -0.006 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.339 1.257 4.333 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.825 2.596 4.294 0.00 0.00 C+0 HETATM 45 C UNK 0 -1.200 3.508 3.227 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.426 4.867 3.650 0.00 0.00 O+0 HETATM 47 C UNK 0 -1.508 5.821 2.587 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.215 6.310 2.218 0.00 0.00 O+0 HETATM 49 C UNK 0 0.292 7.435 2.961 0.00 0.00 C+0 HETATM 50 C UNK 0 0.780 7.014 4.355 0.00 0.00 C+0 HETATM 51 O UNK 0 1.800 6.016 4.220 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.677 8.634 2.942 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.855 9.194 4.252 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.054 8.261 2.377 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.973 9.319 2.707 0.00 0.00 O+0 HETATM 56 C UNK 0 -2.499 6.937 3.011 0.00 0.00 C+0 HETATM 57 N UNK 0 -3.912 6.598 2.756 0.00 0.00 N+0 HETATM 58 C UNK 0 -4.437 6.429 1.500 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.873 5.982 1.489 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.792 6.607 0.474 0.00 0.00 O+0 HETATM 61 C UNK 0 0.290 3.164 3.089 0.00 0.00 C+0 HETATM 62 O UNK 0 0.879 3.904 2.013 0.00 0.00 O+0 HETATM 63 O UNK 0 3.477 0.496 2.636 0.00 0.00 O+0 HETATM 64 C UNK 0 4.883 0.699 2.400 0.00 0.00 C+0 HETATM 65 C UNK 0 5.389 -0.296 1.346 0.00 0.00 C+0 HETATM 66 O UNK 0 5.093 0.213 0.039 0.00 0.00 O+0 HETATM 67 C UNK 0 3.851 -0.251 -0.486 0.00 0.00 C+0 HETATM 68 O UNK 0 4.131 -1.428 -1.255 0.00 0.00 O+0 HETATM 69 C UNK 0 2.977 -1.938 -1.925 0.00 0.00 C+0 HETATM 70 C UNK 0 3.310 -3.277 -2.595 0.00 0.00 C+0 HETATM 71 O UNK 0 2.154 -3.868 -3.196 0.00 0.00 O+0 HETATM 72 C UNK 0 2.491 -0.900 -2.944 0.00 0.00 C+0 HETATM 73 O UNK 0 1.381 -1.343 -3.729 0.00 0.00 O+0 HETATM 74 C UNK 0 2.097 0.368 -2.190 0.00 0.00 C+0 HETATM 75 O UNK 0 1.668 1.377 -3.123 0.00 0.00 O+0 HETATM 76 C UNK 0 3.260 0.892 -1.345 0.00 0.00 C+0 HETATM 77 O UNK 0 2.721 1.913 -0.487 0.00 0.00 O+0 HETATM 78 C UNK 0 3.359 3.191 -0.572 0.00 0.00 C+0 HETATM 79 O UNK 0 3.849 3.519 0.729 0.00 0.00 O+0 HETATM 80 C UNK 0 4.381 4.845 0.839 0.00 0.00 C+0 HETATM 81 C UNK 0 4.966 5.042 2.251 0.00 0.00 C+0 HETATM 82 O UNK 0 4.044 4.768 3.309 0.00 0.00 O+0 HETATM 83 C UNK 0 3.318 5.890 0.494 0.00 0.00 C+0 HETATM 84 O UNK 0 3.858 7.215 0.547 0.00 0.00 O+0 HETATM 85 C UNK 0 2.804 5.626 -0.919 0.00 0.00 C+0 HETATM 86 O UNK 0 1.765 6.574 -1.225 0.00 0.00 O+0 HETATM 87 C UNK 0 2.293 4.196 -1.064 0.00 0.00 C+0 HETATM 88 O UNK 0 1.963 4.003 -2.453 0.00 0.00 O+0 HETATM 89 C UNK 0 5.615 0.566 3.736 0.00 0.00 C+0 HETATM 90 O UNK 0 7.035 0.637 3.589 0.00 0.00 O+0 HETATM 91 C UNK 0 5.162 1.724 4.622 0.00 0.00 C+0 HETATM 92 O UNK 0 5.793 1.592 5.910 0.00 0.00 O+0 HETATM 93 H UNK 0 2.520 1.580 7.547 0.00 0.00 H+0 HETATM 94 H UNK 0 1.078 2.560 7.876 0.00 0.00 H+0 HETATM 95 H UNK 0 1.129 1.545 6.420 0.00 0.00 H+0 HETATM 96 H UNK 0 3.580 3.885 4.860 0.00 0.00 H+0 HETATM 97 H UNK 0 3.337 0.969 5.466 0.00 0.00 H+0 HETATM 98 H UNK 0 2.911 2.472 2.830 0.00 0.00 H+0 HETATM 99 H UNK 0 0.894 1.482 1.813 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.446 -0.216 3.282 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.411 -0.098 0.786 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.645 -1.710 2.306 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.139 -1.326 1.515 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.592 -2.413 0.277 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.014 -3.371 0.589 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.928 -3.391 -0.652 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.234 -2.409 -2.074 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.325 -1.710 -0.474 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.028 -0.392 -1.873 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.890 1.066 -2.850 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.028 -0.193 -2.472 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.801 -0.162 -4.534 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.531 -0.302 -4.783 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.181 -1.827 -6.228 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.368 -2.695 -5.230 0.00 0.00 H+0 HETATM 116 H UNK 0 -5.227 -4.446 -6.695 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.970 -3.627 -7.619 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.196 -4.593 -6.420 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.417 -6.676 -6.117 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.483 -8.344 -6.418 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.398 -7.019 -5.961 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.659 -7.599 -4.850 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.299 -5.938 -8.440 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.710 -7.565 -8.281 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.657 -8.129 -9.339 0.00 0.00 H+0 HETATM 126 H UNK 0 0.183 -5.098 -7.964 0.00 0.00 H+0 HETATM 127 H UNK 0 1.306 -5.300 -9.325 0.00 0.00 H+0 HETATM 128 H UNK 0 1.620 -6.077 -7.760 0.00 0.00 H+0 HETATM 129 H UNK 0 1.624 -8.496 -8.450 0.00 0.00 H+0 HETATM 130 H UNK 0 1.713 -7.883 -10.117 0.00 0.00 H+0 HETATM 131 H UNK 0 0.476 -9.064 -9.669 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.617 -4.686 -2.830 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.343 -5.033 -4.385 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.304 -6.231 -3.625 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.902 -6.098 -3.624 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.999 -4.758 -4.278 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.723 -4.690 -1.733 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.038 -5.051 -1.746 0.00 0.00 H+0 HETATM 139 H UNK 0 0.415 -3.621 -2.272 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.437 2.599 0.108 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.814 2.342 -1.584 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.345 1.651 -0.892 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.643 1.761 0.794 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.261 0.191 0.317 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.093 1.485 -0.871 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.912 2.563 4.152 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.673 3.020 5.294 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.714 3.347 2.274 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.898 5.328 1.691 0.00 0.00 H+0 HETATM 150 H UNK 0 1.185 7.735 2.398 0.00 0.00 H+0 HETATM 151 H UNK 0 1.220 7.859 4.893 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.031 6.591 4.955 0.00 0.00 H+0 HETATM 153 H UNK 0 1.887 5.623 5.121 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.252 9.441 2.333 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.638 9.780 4.164 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.000 8.188 1.285 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.815 9.070 2.281 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.469 7.047 4.104 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.484 6.382 3.564 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.353 6.324 0.568 0.00 0.00 H+0 HETATM 161 H UNK 0 -5.909 4.891 1.536 0.00 0.00 H+0 HETATM 162 H UNK 0 -6.419 6.399 2.340 0.00 0.00 H+0 HETATM 163 H UNK 0 0.807 3.492 3.994 0.00 0.00 H+0 HETATM 164 H UNK 0 0.772 4.850 2.252 0.00 0.00 H+0 HETATM 165 H UNK 0 5.036 1.706 1.993 0.00 0.00 H+0 HETATM 166 H UNK 0 6.479 -0.378 1.385 0.00 0.00 H+0 HETATM 167 H UNK 0 4.967 -1.299 1.483 0.00 0.00 H+0 HETATM 168 H UNK 0 3.153 -0.503 0.323 0.00 0.00 H+0 HETATM 169 H UNK 0 2.196 -2.128 -1.179 0.00 0.00 H+0 HETATM 170 H UNK 0 4.088 -3.159 -3.358 0.00 0.00 H+0 HETATM 171 H UNK 0 3.701 -3.980 -1.851 0.00 0.00 H+0 HETATM 172 H UNK 0 1.910 -3.274 -3.940 0.00 0.00 H+0 HETATM 173 H UNK 0 3.293 -0.659 -3.652 0.00 0.00 H+0 HETATM 174 H UNK 0 0.660 -1.622 -3.120 0.00 0.00 H+0 HETATM 175 H UNK 0 1.230 0.167 -1.553 0.00 0.00 H+0 HETATM 176 H UNK 0 1.171 0.896 -3.818 0.00 0.00 H+0 HETATM 177 H UNK 0 4.030 1.299 -2.012 0.00 0.00 H+0 HETATM 178 H UNK 0 4.207 3.171 -1.266 0.00 0.00 H+0 HETATM 179 H UNK 0 5.223 4.940 0.139 0.00 0.00 H+0 HETATM 180 H UNK 0 5.361 6.054 2.388 0.00 0.00 H+0 HETATM 181 H UNK 0 5.797 4.342 2.388 0.00 0.00 H+0 HETATM 182 H UNK 0 3.311 5.423 3.253 0.00 0.00 H+0 HETATM 183 H UNK 0 2.484 5.856 1.200 0.00 0.00 H+0 HETATM 184 H UNK 0 3.189 7.773 0.098 0.00 0.00 H+0 HETATM 185 H UNK 0 3.596 5.823 -1.652 0.00 0.00 H+0 HETATM 186 H UNK 0 1.329 6.213 -2.024 0.00 0.00 H+0 HETATM 187 H UNK 0 1.356 4.072 -0.511 0.00 0.00 H+0 HETATM 188 H UNK 0 1.758 3.047 -2.569 0.00 0.00 H+0 HETATM 189 H UNK 0 5.382 -0.392 4.218 0.00 0.00 H+0 HETATM 190 H UNK 0 7.379 0.769 4.496 0.00 0.00 H+0 HETATM 191 H UNK 0 5.541 2.664 4.206 0.00 0.00 H+0 HETATM 192 H UNK 0 5.449 2.331 6.449 0.00 0.00 H+0 CONECT 1 2 93 94 95 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 96 CONECT 5 6 91 4 97 CONECT 6 5 63 7 98 CONECT 7 8 6 CONECT 8 9 61 7 99 CONECT 9 8 43 10 100 CONECT 10 11 9 CONECT 11 12 40 10 101 CONECT 12 11 13 102 103 CONECT 13 12 14 104 105 CONECT 14 13 16 37 15 CONECT 15 14 106 107 108 CONECT 16 40 14 17 109 CONECT 17 16 18 110 111 CONECT 18 17 19 112 113 CONECT 19 18 20 39 CONECT 20 19 33 21 CONECT 21 20 22 114 115 CONECT 22 21 23 116 117 CONECT 23 22 33 24 118 CONECT 24 23 26 25 119 CONECT 25 24 120 121 122 CONECT 26 24 27 123 124 CONECT 27 26 29 28 CONECT 28 27 CONECT 29 27 30 125 CONECT 30 29 31 32 CONECT 31 30 126 127 128 CONECT 32 30 129 130 131 CONECT 33 35 20 23 34 CONECT 34 33 132 133 134 CONECT 35 33 36 135 136 CONECT 36 37 35 137 138 CONECT 37 14 36 39 38 CONECT 38 37 139 CONECT 39 19 37 CONECT 40 11 16 41 42 CONECT 41 40 140 141 142 CONECT 42 40 143 144 145 CONECT 43 44 9 CONECT 44 45 43 146 147 CONECT 45 61 44 46 148 CONECT 46 45 47 CONECT 47 56 48 46 149 CONECT 48 49 47 CONECT 49 52 48 50 150 CONECT 50 51 49 151 152 CONECT 51 50 153 CONECT 52 54 49 53 154 CONECT 53 52 155 CONECT 54 56 52 55 156 CONECT 55 54 157 CONECT 56 47 54 57 158 CONECT 57 58 56 159 CONECT 58 57 59 60 CONECT 59 58 160 161 162 CONECT 60 58 CONECT 61 8 45 62 163 CONECT 62 61 164 CONECT 63 64 6 CONECT 64 89 63 65 165 CONECT 65 66 64 166 167 CONECT 66 67 65 CONECT 67 66 76 68 168 CONECT 68 69 67 CONECT 69 72 68 70 169 CONECT 70 71 69 170 171 CONECT 71 70 172 CONECT 72 74 69 73 173 CONECT 73 72 174 CONECT 74 76 72 75 175 CONECT 75 74 176 CONECT 76 77 67 74 177 CONECT 77 76 78 CONECT 78 79 87 77 178 CONECT 79 80 78 CONECT 80 83 79 81 179 CONECT 81 82 80 180 181 CONECT 82 81 182 CONECT 83 85 80 84 183 CONECT 84 83 184 CONECT 85 87 83 86 185 CONECT 86 85 186 CONECT 87 85 88 78 187 CONECT 88 87 188 CONECT 89 91 64 90 189 CONECT 90 89 190 CONECT 91 5 89 92 191 CONECT 92 91 192 CONECT 93 1 CONECT 94 1 CONECT 95 1 CONECT 96 4 CONECT 97 5 CONECT 98 6 CONECT 99 8 CONECT 100 9 CONECT 101 11 CONECT 102 12 CONECT 103 12 CONECT 104 13 CONECT 105 13 CONECT 106 15 CONECT 107 15 CONECT 108 15 CONECT 109 16 CONECT 110 17 CONECT 111 17 CONECT 112 18 CONECT 113 18 CONECT 114 21 CONECT 115 21 CONECT 116 22 CONECT 117 22 CONECT 118 23 CONECT 119 24 CONECT 120 25 CONECT 121 25 CONECT 122 25 CONECT 123 26 CONECT 124 26 CONECT 125 29 CONECT 126 31 CONECT 127 31 CONECT 128 31 CONECT 129 32 CONECT 130 32 CONECT 131 32 CONECT 132 34 CONECT 133 34 CONECT 134 34 CONECT 135 35 CONECT 136 35 CONECT 137 36 CONECT 138 36 CONECT 139 38 CONECT 140 41 CONECT 141 41 CONECT 142 41 CONECT 143 42 CONECT 144 42 CONECT 145 42 CONECT 146 44 CONECT 147 44 CONECT 148 45 CONECT 149 47 CONECT 150 49 CONECT 151 50 CONECT 152 50 CONECT 153 51 CONECT 154 52 CONECT 155 53 CONECT 156 54 CONECT 157 55 CONECT 158 56 CONECT 159 57 CONECT 160 59 CONECT 161 59 CONECT 162 59 CONECT 163 61 CONECT 164 62 CONECT 165 64 CONECT 166 65 CONECT 167 65 CONECT 168 67 CONECT 169 69 CONECT 170 70 CONECT 171 70 CONECT 172 71 CONECT 173 72 CONECT 174 73 CONECT 175 74 CONECT 176 75 CONECT 177 76 CONECT 178 78 CONECT 179 80 CONECT 180 81 CONECT 181 81 CONECT 182 82 CONECT 183 83 CONECT 184 84 CONECT 185 85 CONECT 186 86 CONECT 187 87 CONECT 188 88 CONECT 189 89 CONECT 190 90 CONECT 191 91 CONECT 192 92 MASTER 0 0 0 0 0 0 0 0 192 0 400 0 END SMILES for NP0036890 (sarasinoside Q)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C6=C7C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5(O[H])O6)C4(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])N([H])C(=O)C([H])([H])[H])[C@]3([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0036890 (sarasinoside Q)InChI=1S/C62H100N2O28/c1-25(2)18-29(70)19-26(3)30-10-11-31-32-12-13-38-59(6,7)39(14-15-61(38,9)62(81,92-32)17-16-60(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-27(4)68)47(76)42(71)33(20-65)84-54)90-55-41(64-28(5)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h18,26,30,33-58,65-67,71-81H,10-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,30-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,60-,61+,62-/m1/s1 3D Structure for NP0036890 (sarasinoside Q) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C62H100N2O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1321.4680 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1320.64626 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(1R,2S,5S,7S,14R,15R)-1-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-18-oxatetracyclo[8.7.1.0^{2,7}.0^{11,15}]octadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-2-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-2-{[(1R,2S,5S,7S,14R,15R)-1-hydroxy-2,6,6,15-tetramethyl-14-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-18-oxatetracyclo[8.7.1.0^{2,7}.0^{11,15}]octadec-10-en-5-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@@]2([H])O[C@@]([H])(O[C@@]3([H])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])C6=C7C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]5(O[H])O6)C4(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])N([H])C(=O)C([H])([H])[H])[C@]3([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C62H100N2O28/c1-25(2)18-29(70)19-26(3)30-10-11-31-32-12-13-38-59(6,7)39(14-15-61(38,9)62(81,92-32)17-16-60(30,31)8)89-58-52(46(75)37(24-83-58)88-54-40(63-27(4)68)47(76)42(71)33(20-65)84-54)90-55-41(64-28(5)69)48(77)45(74)36(87-55)23-82-57-53(50(79)44(73)35(22-67)86-57)91-56-51(80)49(78)43(72)34(21-66)85-56/h18,26,30,33-58,65-67,71-81H,10-17,19-24H2,1-9H3,(H,63,68)(H,64,69)/t26-,30-,33-,34-,35-,36-,37-,38+,39+,40-,41-,42+,43-,44-,45-,46+,47-,48-,49+,50+,51-,52-,53-,54+,55+,56+,57-,58+,60-,61+,62-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UWVCOIQJBOLWGF-SVCNRGEUSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28519822 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 60200697 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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