Showing NP-Card for Tubeimoside II (NP0139088)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-06-29 19:38:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-06-29 19:38:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0139088 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Tubeimoside II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Tubeimoside II belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Tubeimoside II is found in Bolbostemma paniculatum. Tubeimoside II is an extremely weak basic (essentially neutral) compound (based on its pKa). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0139088 (Tubeimoside II)Mrv1533004161518372D 93103 0 0 0 0 999 V2000 15.6777 4.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5018 4.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8544 3.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6878 3.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8674 2.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8908 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6372 2.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7060 3.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3147 1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0612 2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2459 1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4995 0.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8219 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6250 0.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2340 -0.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8683 -0.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5435 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3620 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6821 -0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1836 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5559 1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9400 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3651 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0450 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2104 -0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8295 0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0063 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5407 -0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6999 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2050 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3920 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5682 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2824 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0015 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3127 0.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8570 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3236 0.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5118 0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9784 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1666 0.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2336 1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4218 1.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7670 2.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4888 3.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5788 2.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5360 3.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7327 3.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5712 3.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0409 4.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7386 5.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4153 5.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1788 6.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8418 7.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9910 6.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8474 6.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2636 7.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3858 7.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7122 6.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5459 6.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8769 7.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2957 5.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9204 5.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7609 5.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2434 5.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0642 5.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4025 5.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2233 4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7057 5.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5265 5.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3674 6.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8498 7.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5466 6.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2082 7.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1428 4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9667 4.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8860 5.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5364 6.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3728 4.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5525 4.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3576 -0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5541 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3809 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6784 -1.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1886 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5232 -1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3487 -1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9022 -0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2323 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7884 -1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6468 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3035 -1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1412 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5868 -2.3497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 36 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 2 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 65 72 1 0 0 0 0 72 73 1 0 0 0 0 63 74 1 0 0 0 0 4 74 1 0 0 0 0 74 75 1 0 0 0 0 50 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 47 78 1 0 0 0 0 78 79 1 0 0 0 0 34 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 80 84 1 0 0 0 0 29 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 28 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 25 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 17 92 1 0 0 0 0 92 93 1 0 0 0 0 M END 3D MOL for NP0139088 (Tubeimoside II)RDKit 3D 191201 0 0 0 0 0 0 0 0999 V2000 6.1591 -1.5338 -3.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6788 -1.5488 -2.8500 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0815 -0.3158 -2.9062 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4461 0.5466 -1.8749 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7394 1.7432 -2.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 2.7851 -1.7567 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7462 3.9247 -1.0970 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7452 4.7180 -0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3950 5.4265 -1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2675 4.4339 -2.2603 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0575 5.0476 -3.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 3.4150 -2.8924 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0282 2.4868 -3.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 3.3901 -0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 3.8987 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1894 3.4814 1.9424 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 4.9570 0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7898 6.2143 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1085 7.4532 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 7.1698 2.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 6.7557 3.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1601 8.4836 2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 6.1957 2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 4.9019 1.6695 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1531 4.0016 1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 2.8977 1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 1.7113 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 1.8904 -0.1312 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5666 0.8233 -0.1357 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1573 -0.1569 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 -0.0332 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 -0.8015 1.3919 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4135 -0.2832 2.5745 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8350 -0.9629 0.3222 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8351 -2.1217 -0.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1933 -3.2212 0.0118 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2342 -4.1340 -1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5163 -4.0937 -1.6086 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6420 -5.1165 -2.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9551 -5.0155 -3.2245 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5896 -4.3520 -0.5801 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3189 -3.2162 -0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9180 -4.9558 0.6225 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8017 -5.2164 1.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8927 -3.9432 1.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0686 -4.4904 2.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8509 -4.9428 1.6961 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7968 -5.6426 0.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 -5.7387 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 -6.4089 1.1623 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7362 -7.3405 0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6274 -7.2704 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -8.2987 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -6.1388 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 -5.7074 -0.1211 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6879 -6.5962 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -5.8656 -1.3454 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -4.2880 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 -3.4100 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 -3.5848 -1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9637 -2.4130 -1.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3503 -2.2697 -1.5379 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7951 -1.3707 -0.4059 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1552 -1.0295 -0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8294 -1.3600 0.6788 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7962 -2.3122 0.3119 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8051 -1.6829 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7627 -0.9461 0.5063 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7870 -1.8318 0.8767 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9499 -0.5677 1.7228 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8488 -1.6647 2.5516 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5605 -0.1527 1.2224 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7477 0.8335 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 -0.0645 -0.5458 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3384 0.8050 0.5013 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -7.0533 2.1525 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9181 -7.7437 3.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 -5.8941 2.7885 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4128 -6.4802 3.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0005 0.2651 -0.5430 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1034 -0.3176 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4219 0.7648 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7429 1.0740 0.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9536 1.2897 -0.5161 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3640 2.5352 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2263 3.3818 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 3.3140 -0.1825 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4560 3.6542 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 4.3612 0.1303 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7888 5.6196 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0504 4.6007 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3899 4.5984 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9014 3.3505 -1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6767 -2.2472 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6169 -0.5499 -2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -1.9100 -4.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 -2.1746 -3.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5396 0.7221 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3203 2.4736 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 4.4756 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0312 6.1859 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 5.8702 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8515 3.8676 -1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9911 5.0381 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 4.0125 -3.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9521 2.4809 -3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 6.1380 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1152 6.4111 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 8.2893 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 7.6202 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 5.7044 3.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 7.3006 4.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 7.1796 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 9.2686 3.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 8.3036 3.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5397 8.8141 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6769 6.0049 3.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 6.7800 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6798 4.5130 2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 2.6070 2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 1.7942 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 0.7794 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 1.8408 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4886 0.2010 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3417 -1.1952 -0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -0.1069 -1.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7237 -0.7298 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 0.6515 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5402 -1.8426 1.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7186 -0.3841 3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8002 -1.1052 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1049 -3.1147 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7714 -3.1251 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4286 -6.1242 -2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9737 -4.7518 -3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3580 -4.1626 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3333 -5.1125 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9861 -3.4914 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4635 -5.8984 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3619 -5.8987 2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5288 -3.1714 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 -4.1072 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0735 -4.7713 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 -6.4008 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -5.5867 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 -6.5078 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 -5.2700 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -7.6368 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 -6.2177 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -6.5817 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 -6.2567 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -3.9574 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 -4.2063 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9031 -3.2299 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5639 -1.8282 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1614 -1.8154 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3392 -2.4780 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3728 -0.9346 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2137 -0.0708 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8268 -2.6043 0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3675 0.2778 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5179 -2.3282 2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9989 0.2397 2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1332 1.5761 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -0.2839 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6433 0.3248 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2176 -7.7175 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 -8.0731 2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6382 -5.3898 3.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8161 -7.1639 2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0435 0.4829 -2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4143 -1.1606 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1185 -0.7592 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6798 1.5751 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1601 -0.0509 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3705 1.8529 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8072 1.5732 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0175 2.3754 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9965 3.2209 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9957 2.9538 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 4.3658 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0433 2.9457 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 3.8508 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 4.6565 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 5.7541 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 5.6185 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2766 6.5138 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 5.5641 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2892 3.8138 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 5.3079 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 3.0129 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 12 1 0 12 13 1 0 12 10 1 0 10 11 1 0 10 9 1 0 9 8 1 0 8 7 1 0 7 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 6 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 6 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 38 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 54 55 1 0 55 56 1 0 55 57 1 6 55 58 1 0 58 59 1 0 59 60 2 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 63 74 1 0 74 75 1 0 50 76 1 0 76 77 1 0 76 78 1 0 78 79 1 0 34 80 1 0 80 81 1 6 80 82 1 0 82 83 1 0 80 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 6 87 89 1 0 89 90 1 1 89 91 1 0 91 92 1 0 92 93 1 0 62 2 1 0 72 65 1 0 74 4 1 0 7 6 1 0 24 17 1 0 89 25 1 0 92 17 1 0 87 28 1 0 84 29 1 0 45 36 1 0 78 47 1 0 1 94 1 0 1 95 1 0 1 96 1 0 2 97 1 6 4 98 1 1 6 99 1 1 12105 1 6 13106 1 0 10103 1 1 11104 1 0 9101 1 0 9102 1 0 7100 1 6 18107 1 0 18108 1 0 19109 1 0 19110 1 0 21111 1 0 21112 1 0 21113 1 0 22114 1 0 22115 1 0 22116 1 0 23117 1 0 23118 1 0 24119 1 1 26120 1 0 27121 1 0 27122 1 0 28123 1 6 30124 1 0 30125 1 0 30126 1 0 31127 1 0 31128 1 0 32129 1 1 33130 1 0 34131 1 1 36132 1 1 38133 1 6 39134 1 0 39135 1 0 40136 1 0 41137 1 6 42138 1 0 43139 1 6 44140 1 0 45141 1 1 47142 1 6 49143 1 0 49144 1 0 50145 1 1 54146 1 0 54147 1 0 56148 1 0 56149 1 0 56150 1 0 57151 1 0 58152 1 0 58153 1 0 62154 1 6 63155 1 1 65156 1 1 67157 1 0 67158 1 0 68159 1 6 69160 1 0 70161 1 1 71162 1 0 72163 1 1 73164 1 0 74165 1 6 75166 1 0 76167 1 6 77168 1 0 78169 1 1 79170 1 0 81171 1 0 81172 1 0 81173 1 0 82174 1 0 82175 1 0 83176 1 0 84177 1 6 85178 1 0 85179 1 0 86180 1 0 86181 1 0 88182 1 0 88183 1 0 88184 1 0 90185 1 0 90186 1 0 90187 1 0 91188 1 0 91189 1 0 92190 1 6 93191 1 0 M END 3D SDF for NP0139088 (Tubeimoside II)Mrv1533004161518372D 93103 0 0 0 0 999 V2000 15.6777 4.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5018 4.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8544 3.8556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6878 3.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8674 2.9018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8908 2.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6372 2.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7060 3.2339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3147 1.9411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0612 2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2459 1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4995 0.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8219 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6250 0.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2340 -0.3798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8683 -0.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5435 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3620 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6821 -0.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1836 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5559 1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9400 1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3651 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0450 -0.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2104 -0.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8295 0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0063 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5407 -0.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6999 -0.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2050 0.5414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3920 0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5682 0.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2824 1.5437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0015 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3127 0.7044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8570 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3236 0.8130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5118 0.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9784 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1666 0.4784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2336 1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4218 1.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7670 2.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4888 3.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5788 2.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5360 3.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7327 3.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5712 3.8673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0409 4.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7386 5.3455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4153 5.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1788 6.3202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8418 7.0732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9910 6.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8474 6.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2636 7.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3858 7.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7122 6.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5459 6.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8769 7.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2957 5.9763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9204 5.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7609 5.2245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2434 5.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0642 5.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4025 5.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2233 4.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7057 5.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5265 5.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.3674 6.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8498 7.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.5466 6.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2082 7.2322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1428 4.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9667 4.4187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8860 5.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5364 6.1311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3728 4.7098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5525 4.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3576 -0.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5541 -0.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3809 -1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6784 -1.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1886 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5232 -1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3487 -1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9022 -0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2323 -1.7404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7884 -1.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6468 -1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3035 -1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1412 -1.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5868 -2.3497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 6 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 36 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 2 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 65 72 1 0 0 0 0 72 73 1 0 0 0 0 63 74 1 0 0 0 0 4 74 1 0 0 0 0 74 75 1 0 0 0 0 50 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 1 0 0 0 0 47 78 1 0 0 0 0 78 79 1 0 0 0 0 34 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 82 83 1 0 0 0 0 80 84 1 0 0 0 0 29 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 28 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 25 89 1 0 0 0 0 89 90 1 0 0 0 0 89 91 1 0 0 0 0 91 92 1 0 0 0 0 17 92 1 0 0 0 0 92 93 1 0 0 0 0 M END > <DATABASE_ID> NP0139088 > <DATABASE_NAME> NP-MRD > <SMILES> CC1OC2OC3C(O)C(O)COC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O > <INCHI_IDENTIFIER> InChI=1S/C63H98O30/c1-25-46-47(89-51-43(77)38(72)29(67)21-82-51)45(79)53(85-25)91-48-39(73)30(68)22-83-54(48)93-56(80)63-14-13-57(2,3)15-27(63)26-9-10-34-59(5)16-28(66)50(60(6,24-65)33(59)11-12-61(34,7)62(26,8)17-35(63)69)92-55-49(42(76)40(74)31(20-64)87-55)90-52-44(78)41(75)32(23-84-52)86-36(70)18-58(4,81)19-37(71)88-46/h9,25,27-35,38-55,64-69,72-79,81H,10-24H2,1-8H3 > <INCHI_KEY> GBWAAJJGXQJTTA-UHFFFAOYSA-N > <FORMULA> C63H98O30 > <MOLECULAR_WEIGHT> 1335.447 > <EXACT_MASS> 1334.614291756 > <JCHEM_ACCEPTOR_COUNT> 27 > <JCHEM_ATOM_COUNT> 191 > <JCHEM_AVERAGE_POLARIZABILITY> 136.69971665589782 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 15 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 7,8,18,28,29,35,51,55,56,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione > <ALOGPS_LOGP> 0.23 > <JCHEM_LOGP> -2.824447272333331 > <ALOGPS_LOGS> -2.71 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 11 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.166885416375147 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.746999343801466 > <JCHEM_PKA_STRONGEST_BASIC> -3.6486743923832705 > <JCHEM_POLAR_SURFACE_AREA> 465.42000000000013 > <JCHEM_REFRACTIVITY> 308.08270000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.63e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 7,8,18,28,29,35,51,55,56,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139088 (Tubeimoside II)HEADER PROTEIN 16-APR-15 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 16-APR-15 0 HETATM 1 C UNK 0 29.265 8.693 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 30.803 8.623 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 31.461 7.197 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 33.017 6.997 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 33.352 5.417 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 33.396 3.846 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 34.789 4.502 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 34.918 6.037 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 36.054 3.623 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 37.447 4.279 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 35.926 2.089 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 34.532 1.433 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 33.268 2.311 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 32.900 0.719 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 32.170 -0.709 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 33.354 -1.694 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 30.881 -1.701 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 32.409 -1.508 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 33.007 -0.089 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 32.076 1.138 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 32.771 2.512 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 31.621 2.609 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 30.548 0.946 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 29.951 -0.474 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 28.393 -0.558 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 27.682 0.818 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 26.145 0.907 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 25.276 -0.403 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 23.707 -0.207 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 24.649 1.011 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 23.132 1.244 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 21.594 1.437 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 21.060 2.882 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 20.536 0.275 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 19.250 1.315 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 18.400 2.692 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 17.404 1.518 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 15.889 1.793 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 14.893 0.618 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 13.378 0.893 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 15.369 3.242 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 13.854 3.517 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 16.365 4.417 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 15.846 5.867 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 17.880 4.142 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 17.801 5.781 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 18.168 7.355 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 19.733 7.219 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 20.610 8.508 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 20.045 9.978 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 21.309 11.030 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 22.734 11.798 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 22.105 13.203 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 24.250 12.347 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 25.849 12.581 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 26.625 13.911 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 24.987 13.858 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 27.463 12.451 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 29.019 11.987 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 29.637 13.397 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 30.419 11.156 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 31.585 9.977 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 33.154 9.752 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 34.054 11.002 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 35.586 10.846 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 36.218 9.442 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 37.750 9.287 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 38.651 10.536 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 40.183 10.381 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 38.019 11.940 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 38.920 13.190 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 36.487 12.096 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 35.855 13.500 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 33.867 8.328 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 35.405 8.248 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 18.454 10.050 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 17.801 11.445 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 17.496 8.792 0.000 0.00 0.00 C+0 HETATM 79 O UNK 0 15.965 8.956 0.000 0.00 0.00 O+0 HETATM 80 C UNK 0 21.201 -1.177 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 19.701 -1.527 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 21.244 -2.717 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 19.933 -3.524 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 22.752 -1.447 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 23.377 -2.876 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 24.918 -3.064 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 25.951 -1.837 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 26.567 -3.249 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 27.605 -1.916 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 27.341 -3.433 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 28.567 -3.194 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 30.130 -3.090 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 30.962 -4.386 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 62 CONECT 3 2 4 CONECT 4 3 5 74 CONECT 5 4 6 CONECT 6 5 7 13 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 CONECT 13 12 6 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 24 92 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 22 23 CONECT 21 20 CONECT 22 20 CONECT 23 20 24 CONECT 24 23 17 25 CONECT 25 24 26 89 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 87 CONECT 29 28 30 31 84 CONECT 30 29 CONECT 31 29 32 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 80 CONECT 35 34 36 CONECT 36 35 37 45 CONECT 37 36 38 CONECT 38 37 39 41 CONECT 39 38 40 CONECT 40 39 CONECT 41 38 42 43 CONECT 42 41 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 36 46 CONECT 46 45 47 CONECT 47 46 48 78 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 76 CONECT 51 50 52 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 CONECT 55 54 56 57 58 CONECT 56 55 CONECT 57 55 CONECT 58 55 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 62 CONECT 62 61 2 63 CONECT 63 62 64 74 CONECT 64 63 65 CONECT 65 64 66 72 CONECT 66 65 67 CONECT 67 66 68 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 65 73 CONECT 73 72 CONECT 74 63 4 75 CONECT 75 74 CONECT 76 50 77 78 CONECT 77 76 CONECT 78 76 47 79 CONECT 79 78 CONECT 80 34 81 82 84 CONECT 81 80 CONECT 82 80 83 CONECT 83 82 CONECT 84 80 29 85 CONECT 85 84 86 CONECT 86 85 87 CONECT 87 86 28 88 89 CONECT 88 87 CONECT 89 87 25 90 91 CONECT 90 89 CONECT 91 89 92 CONECT 92 91 17 93 CONECT 93 92 MASTER 0 0 0 0 0 0 0 0 93 0 206 0 END SMILES for NP0139088 (Tubeimoside II)CC1OC2OC3C(O)C(O)COC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O INCHI for NP0139088 (Tubeimoside II)InChI=1S/C63H98O30/c1-25-46-47(89-51-43(77)38(72)29(67)21-82-51)45(79)53(85-25)91-48-39(73)30(68)22-83-54(48)93-56(80)63-14-13-57(2,3)15-27(63)26-9-10-34-59(5)16-28(66)50(60(6,24-65)33(59)11-12-61(34,7)62(26,8)17-35(63)69)92-55-49(42(76)40(74)31(20-64)87-55)90-52-44(78)41(75)32(23-84-52)86-36(70)18-58(4,81)19-37(71)88-46/h9,25,27-35,38-55,64-69,72-79,81H,10-24H2,1-8H3 3D Structure for NP0139088 (Tubeimoside II) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C63H98O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1335.4470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1334.61429 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 7,8,18,28,29,35,51,55,56,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 7,8,18,28,29,35,51,55,56,58-decahydroxy-30,54-bis(hydroxymethyl)-13,18,37,41,48,48,53,54-octamethyl-57-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3,5,10,12,15,21,24,26,31,33-decaoxadecacyclo[39.9.3.2¹¹,¹⁴.2²²,²⁵.1³⁴,³⁸.0¹,⁴⁶.0⁴,⁹.0²⁷,³².0³⁷,⁴².0⁴⁵,⁵³]octapentacont-44-ene-2,16,20-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC2OC3C(O)C(O)COC3OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C63H98O30/c1-25-46-47(89-51-43(77)38(72)29(67)21-82-51)45(79)53(85-25)91-48-39(73)30(68)22-83-54(48)93-56(80)63-14-13-57(2,3)15-27(63)26-9-10-34-59(5)16-28(66)50(60(6,24-65)33(59)11-12-61(34,7)62(26,8)17-35(63)69)92-55-49(42(76)40(74)31(20-64)87-55)90-52-44(78)41(75)32(23-84-52)86-36(70)18-58(4,81)19-37(71)88-46/h9,25,27-35,38-55,64-69,72-79,81H,10-24H2,1-8H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GBWAAJJGXQJTTA-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 14037387 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |