Showing NP-Card for (-)-Maesasaponin IV3 (NP0076820)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-28 22:00:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-28 22:00:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0076820 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (-)-Maesasaponin IV3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (-)-Maesasaponin IV3 is found in Maesa lanceolata . | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0076820 ((-)-Maesasaponin IV3)Mrv1652304292200002D 90 99 0 0 1 0 999 V2000 -0.5810 -0.3675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3661 -0.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 -1.1917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3812 -0.7588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4449 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 0.0247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0472 -0.7999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7495 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 -2.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 -2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 -3.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 0.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 -0.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 -0.3396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3493 -1.0846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0035 -1.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 -1.9183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2303 -2.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -1.0882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5982 -0.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1938 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 -0.3774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8336 -1.0931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4190 -1.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -1.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 -1.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 -0.3824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6629 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 0.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 -0.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 0.3284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9025 1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 1.7573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1421 1.7549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5525 1.0392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1379 0.3259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2859 -0.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8713 -0.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7800 -0.1275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6050 -0.1300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5213 -0.8762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3689 -1.8212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5439 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7836 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6086 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3732 -0.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5482 -0.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1336 -1.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3775 1.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7921 1.7499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6171 1.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0275 1.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8525 1.0293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2628 0.3136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0878 0.3111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5025 1.0243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0921 1.7400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2671 1.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5067 2.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3275 1.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4982 -0.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8482 -0.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0318 2.4607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6214 3.1764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7964 3.1789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3818 2.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3860 3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5610 3.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0360 3.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8568 2.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5568 2.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3214 3.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 2.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 -1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 0.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 -1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 0.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 3 1 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 7 14 1 6 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 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 1 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 1 0 0 0 0 23 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 34 35 1 0 0 0 0 28 35 1 0 0 0 0 33 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 32 39 1 0 0 0 0 37 40 1 6 0 0 0 41 40 1 6 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 41 46 1 0 0 0 0 46 47 1 1 0 0 0 48 47 1 1 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 1 0 0 0 0 48 53 1 0 0 0 0 52 54 1 1 0 0 0 54 55 1 0 0 0 0 51 56 1 1 0 0 0 50 57 1 1 0 0 0 49 58 1 6 0 0 0 45 59 1 6 0 0 0 60 59 1 6 0 0 0 60 61 1 0 0 0 0 61 62 1 6 0 0 0 63 62 1 1 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 63 68 1 0 0 0 0 67 69 1 6 0 0 0 66 70 1 6 0 0 0 65 71 1 1 0 0 0 64 72 1 1 0 0 0 61 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 60 76 1 0 0 0 0 75 77 1 6 0 0 0 77 78 1 0 0 0 0 74 79 1 6 0 0 0 73 80 1 6 0 0 0 44 81 1 1 0 0 0 43 82 1 6 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 32 87 1 6 0 0 0 28 88 1 6 0 0 0 24 89 1 1 0 0 0 23 90 1 6 0 0 0 1 90 1 0 0 0 0 M END 3D MOL for NP0076820 ((-)-Maesasaponin IV3)RDKit 3D 188197 0 0 0 0 0 0 0 0999 V2000 12.7747 0.6421 2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7132 1.2835 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3932 1.8416 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5000 2.4287 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0521 1.8523 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6706 2.3926 -1.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0229 1.1734 0.2819 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7161 1.2364 -0.2545 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1864 -0.1036 -0.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9567 -0.7771 -1.5842 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7482 -1.8149 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9305 -2.4480 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4283 -2.2751 -2.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2934 -3.4890 -2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7356 -0.2242 -0.8238 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3564 -1.6913 -0.5404 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0978 -2.1760 0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0624 -1.5836 -0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7841 -0.3171 0.3328 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0957 -0.6824 1.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 -1.5379 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 -0.7483 0.4238 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5369 -1.0906 0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1889 -2.4914 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 -0.8446 1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 -1.1183 1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 -0.2788 1.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5007 -0.9565 0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5458 -0.3686 1.5006 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6301 -1.0598 2.7201 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 -2.1890 2.8567 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4922 -3.3574 3.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 -3.2964 3.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 -4.6031 3.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9882 -2.4927 1.5163 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8056 -3.5452 1.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8144 -1.1857 1.2721 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9014 -1.5765 0.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0459 -1.5969 1.3631 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1785 -2.9566 1.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7463 -2.7595 3.1570 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9852 -4.0430 3.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7479 -4.6917 4.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0359 -1.9646 3.0016 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.0458 -2.6037 3.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4561 -1.9517 1.5503 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6208 -3.1976 1.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3039 -1.1712 0.7919 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5459 -1.3410 -0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2225 -0.3694 -1.2172 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5958 -0.0849 -2.4212 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1023 1.0772 -3.0057 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4856 2.1535 -2.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5828 1.2193 -2.8905 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.9673 2.3047 -2.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3061 -0.0251 -2.5023 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.8190 -0.6694 -3.6573 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5809 -0.9839 -1.6459 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3094 -2.1302 -2.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8319 -0.1777 0.7550 C 0 0 1 0 0 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0 0 0 0 0 0 0 0 0 0 0 -4.2101 -2.6069 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5987 -4.3703 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 -0.8906 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7939 -1.0651 2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0586 -2.1223 3.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6658 -4.7006 3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4061 -3.8471 4.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5034 -5.1837 3.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9678 -0.9365 3.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3358 -3.3869 3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3893 -1.3854 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5193 -3.3425 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5845 -0.1390 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5136 0.5172 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7613 1.0773 -4.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0910 2.4494 -1.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9745 1.5221 -3.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0852 3.1195 -2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2280 0.2963 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8191 -1.6295 -3.5093 H 0 0 0 0 0 0 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2.0006 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 2.2023 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 0.9211 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 0.3838 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -1.3489 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 -0.2433 -2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8499 1.1903 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9433 -1.7454 -2.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 -2.7122 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2539 -2.1985 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 1.9845 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 1.6468 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0473 2.5113 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0423 0.2058 -2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 1.7551 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0880 -0.6944 -2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1141 1.8427 -3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 -0.1897 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3529 2.1197 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 2.3699 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1741 1.1048 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6630 0.3448 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7028 1.9812 2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8677 3.7907 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4828 3.8226 0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1990 3.5301 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 14 13 1 0 13 11 1 0 11 12 2 0 11 10 1 0 10 9 1 0 9 8 1 0 8 7 1 0 7 5 1 0 5 6 2 0 5 3 1 0 3 4 1 0 3 2 2 0 2 1 1 0 8 88 1 0 88 89 1 1 88 90 1 0 88 87 1 0 87 86 1 0 86 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 37 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 64 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 31 32 1 0 32 34 1 0 32 33 2 0 27 73 1 0 73 74 1 6 73 75 1 0 73 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 6 79 81 1 0 81 82 1 1 81 83 1 0 83 84 1 0 84 85 1 0 15 84 1 6 15 16 1 0 16 17 1 0 16 18 1 0 15 9 1 0 15 86 1 0 81 19 1 0 19 18 1 6 79 22 1 0 76 23 1 0 60 29 1 0 71 62 1 0 48 39 1 0 58 50 1 0 14102 1 0 14103 1 0 14104 1 0 13100 1 0 13101 1 0 9 99 1 1 8 98 1 6 4 95 1 0 4 96 1 0 4 97 1 0 2 94 1 0 1 91 1 0 1 92 1 0 1 93 1 0 89183 1 0 89184 1 0 89185 1 0 90186 1 0 90187 1 0 90188 1 0 87181 1 0 87182 1 0 86180 1 1 20107 1 0 20108 1 0 21109 1 0 21110 1 0 22111 1 1 24112 1 0 24113 1 0 24114 1 0 25115 1 0 25116 1 0 26117 1 0 26118 1 0 27119 1 1 29120 1 1 31121 1 1 35123 1 6 36124 1 0 37125 1 1 39126 1 1 41127 1 1 42128 1 0 42129 1 0 43130 1 0 44131 1 1 45132 1 0 46133 1 1 47134 1 0 48135 1 6 50136 1 1 52137 1 6 53138 1 0 54139 1 6 55140 1 0 56141 1 1 57142 1 0 58143 1 1 59144 1 0 60145 1 6 62146 1 6 63147 1 0 63148 1 0 64149 1 6 65150 1 0 65151 1 0 66152 1 0 67153 1 6 68154 1 0 69155 1 6 70156 1 0 71157 1 1 72158 1 0 34122 1 0 74159 1 0 74160 1 0 74161 1 0 75162 1 0 75163 1 0 75164 1 0 76165 1 1 77166 1 0 77167 1 0 78168 1 0 78169 1 0 80170 1 0 80171 1 0 80172 1 0 82173 1 0 82174 1 0 82175 1 0 83176 1 0 83177 1 0 84178 1 6 85179 1 0 16105 1 6 17106 1 0 M END 3D SDF for NP0076820 ((-)-Maesasaponin IV3)Mrv1652304292200002D 90 99 0 0 1 0 999 V2000 -0.5810 -0.3675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3661 -0.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 -1.1917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3812 -0.7588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4449 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 0.4576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0709 0.0247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0472 -0.7999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7495 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 -2.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 -2.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4043 -3.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 0.4165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2253 0.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 -0.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -0.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 1.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 -0.3396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3493 -1.0846 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0035 -1.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1487 -1.9183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2303 -2.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 -1.0882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5982 -0.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1938 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 -0.3774 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8336 -1.0931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4190 -1.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -1.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 -1.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0732 -0.3824 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6629 0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 0.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8982 -0.3848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 0.3284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9025 1.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 1.7573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1421 1.7549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5525 1.0392 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1379 0.3259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2859 -0.1580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8713 -0.8712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7800 -0.1275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6050 -0.1300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5213 -0.8762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3689 -1.8212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5439 -1.8187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7836 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6086 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3732 -0.3922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5482 -0.3898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1336 -1.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3775 1.0367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7921 1.7499 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6171 1.7474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0275 1.0317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8525 1.0293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2628 0.3136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0878 0.3111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5025 1.0243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0921 1.7400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2671 1.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5067 2.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3275 1.0219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4982 -0.4046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8482 -0.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0318 2.4607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6214 3.1764 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7964 3.1789 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3818 2.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3860 3.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5610 3.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0360 3.8896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8568 2.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5568 2.4681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9068 2.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3214 3.1863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 2.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 -1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0129 0.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -1.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3084 -1.9085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1166 0.1534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 0 0 0 3 1 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 3 8 1 0 0 0 0 8 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 7 14 1 6 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 2 0 0 0 0 18 19 1 0 0 0 0 17 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 1 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 1 0 0 0 0 23 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 34 35 1 0 0 0 0 28 35 1 0 0 0 0 33 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 32 39 1 0 0 0 0 37 40 1 6 0 0 0 41 40 1 6 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 41 46 1 0 0 0 0 46 47 1 1 0 0 0 48 47 1 1 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 1 0 0 0 0 48 53 1 0 0 0 0 52 54 1 1 0 0 0 54 55 1 0 0 0 0 51 56 1 1 0 0 0 50 57 1 1 0 0 0 49 58 1 6 0 0 0 45 59 1 6 0 0 0 60 59 1 6 0 0 0 60 61 1 0 0 0 0 61 62 1 6 0 0 0 63 62 1 1 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 63 68 1 0 0 0 0 67 69 1 6 0 0 0 66 70 1 6 0 0 0 65 71 1 1 0 0 0 64 72 1 1 0 0 0 61 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 60 76 1 0 0 0 0 75 77 1 6 0 0 0 77 78 1 0 0 0 0 74 79 1 6 0 0 0 73 80 1 6 0 0 0 44 81 1 1 0 0 0 43 82 1 6 0 0 0 82 83 2 0 0 0 0 82 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 32 87 1 6 0 0 0 28 88 1 6 0 0 0 24 89 1 1 0 0 0 23 90 1 6 0 0 0 1 90 1 0 0 0 0 M END > <DATABASE_ID> NP0076820 > <DATABASE_NAME> NP-MRD > <SMILES> CCC(=O)O[C@H]1[C@H](OC(=O)C(\C)=C/C)C(C)(C)C[C@H]2[C@@]34CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@@H]8O[C@H]8O[C@H](O)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O[C@@H]7C[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12[C@@H](O)O4 > <INCHI_IDENTIFIER> InChI=1S/C62H98O28/c1-11-24(3)50(78)88-47-48(84-33(66)12-2)62-30(20-56(47,4)5)61(90-55(62)80)18-14-29-58(8)16-15-32(57(6,7)28(58)13-17-59(29,9)60(61,10)21-31(62)65)83-54-46(81-26-19-25(22-63)34(67)37(70)35(26)68)43(42(75)44(86-54)49(76)77)85-53-45(39(72)36(69)27(23-64)82-53)87-52-41(74)38(71)40(73)51(79)89-52/h11,25-32,34-48,51-55,63-65,67-75,79-80H,12-23H2,1-10H3,(H,76,77)/b24-11-/t25-,26-,27-,28+,29-,30+,31-,32+,34?,35+,36+,37+,38-,39+,40-,41-,42+,43+,44+,45+,46-,47+,48+,51+,52+,53+,54-,55+,58+,59-,60+,61+,62-/m1/s1 > <INCHI_KEY> AYQWZFZYTDOVHR-OUWSGJQMSA-N > <FORMULA> C62H98O28 > <MOLECULAR_WEIGHT> 1291.438 > <EXACT_MASS> 1290.624462516 > <JCHEM_ACCEPTOR_COUNT> 26 > <JCHEM_ATOM_COUNT> 188 > <JCHEM_AVERAGE_POLARIZABILITY> 132.85541640644436 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 15 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-22-(propanoyloxy)-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxane-2-carboxylic acid > <ALOGPS_LOGP> 0.93 > <JCHEM_LOGP> -0.32052128200000096 > <ALOGPS_LOGS> -3.04 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 10 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.108971997817623 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.3499745033201322 > <JCHEM_PKA_STRONGEST_BASIC> -3.711469155053135 > <JCHEM_POLAR_SURFACE_AREA> 446.9600000000001 > <JCHEM_REFRACTIVITY> 301.9756999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 17 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.19e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-22-(propanoyloxy)-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0076820 ((-)-Maesasaponin IV3)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 -1.084 -0.686 0.000 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.550 -0.213 0.000 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.599 -2.224 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.712 -1.416 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.830 -0.021 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.688 0.854 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.999 0.046 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.955 -1.493 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.266 -2.301 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -3.221 -3.841 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.866 -4.572 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 -4.532 -4.649 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -4.488 -6.188 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.354 0.778 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -4.665 -0.031 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -4.621 -1.570 0.000 0.00 0.00 O+0 HETATM 17 C UNK 0 -6.021 0.701 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -7.331 -0.107 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.287 -1.647 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.065 2.240 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.004 2.234 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.450 2.193 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.620 -0.634 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.519 -2.025 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 1.873 -3.514 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.278 -3.581 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.430 -4.949 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 4.076 -2.031 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.850 -0.700 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.095 0.656 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.539 0.674 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 6.390 -0.705 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.156 -2.041 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 6.382 -3.372 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 4.842 -3.367 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 8.696 -2.045 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 9.470 -0.714 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 8.704 0.622 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 7.164 0.627 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 11.010 -0.718 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 11.784 0.613 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 11.018 1.949 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 11.792 3.280 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 13.332 3.276 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 14.098 1.940 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 13.324 0.608 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 13.600 -0.295 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 12.826 -1.626 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 14.523 -0.238 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 16.063 -0.243 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 15.906 -1.635 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 15.622 -3.400 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 14.082 -3.395 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 16.396 -2.068 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 17.936 -2.073 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 15.630 -0.732 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 14.090 -0.728 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 13.316 -2.059 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 15.638 1.935 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 16.412 3.267 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 17.952 3.262 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 18.718 1.926 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 20.258 1.921 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 21.024 0.585 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 22.564 0.581 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 23.338 1.912 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 22.572 3.248 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 21.032 3.253 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 23.346 4.579 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 24.878 1.907 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 23.330 -0.755 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 20.250 -0.746 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 18.726 4.593 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 17.960 5.929 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 16.420 5.934 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 15.646 4.602 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 15.654 7.270 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 14.114 7.274 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 18.734 7.261 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 20.266 4.589 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 14.106 4.607 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 11.026 4.616 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 11.800 5.948 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 9.486 4.621 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 8.745 -3.584 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 10.000 -2.865 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 5.624 0.631 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 3.301 -3.362 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 2.442 -3.563 0.000 0.00 0.00 C+0 HETATM 90 O UNK 0 0.218 0.286 0.000 0.00 0.00 O+0 CONECT 1 2 3 90 CONECT 2 1 CONECT 3 1 4 8 26 CONECT 4 3 5 23 CONECT 5 4 6 CONECT 6 5 7 21 22 CONECT 7 6 8 14 CONECT 8 7 3 9 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 CONECT 14 7 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 20 CONECT 18 17 19 CONECT 19 18 CONECT 20 17 CONECT 21 6 CONECT 22 6 CONECT 23 4 24 31 90 CONECT 24 23 25 28 89 CONECT 25 24 26 CONECT 26 25 3 27 CONECT 27 26 CONECT 28 24 29 35 88 CONECT 29 28 30 32 CONECT 30 29 31 CONECT 31 30 23 CONECT 32 29 33 39 87 CONECT 33 32 34 36 CONECT 34 33 35 CONECT 35 34 28 CONECT 36 33 37 85 86 CONECT 37 36 38 40 CONECT 38 37 39 CONECT 39 38 32 CONECT 40 37 41 CONECT 41 40 42 46 CONECT 42 41 43 CONECT 43 42 44 82 CONECT 44 43 45 81 CONECT 45 44 46 59 CONECT 46 45 41 47 CONECT 47 46 48 CONECT 48 47 49 53 CONECT 49 48 50 58 CONECT 50 49 51 57 CONECT 51 50 52 56 CONECT 52 51 53 54 CONECT 53 52 48 CONECT 54 52 55 CONECT 55 54 CONECT 56 51 CONECT 57 50 CONECT 58 49 CONECT 59 45 60 CONECT 60 59 61 76 CONECT 61 60 62 73 CONECT 62 61 63 CONECT 63 62 64 68 CONECT 64 63 65 72 CONECT 65 64 66 71 CONECT 66 65 67 70 CONECT 67 66 68 69 CONECT 68 67 63 CONECT 69 67 CONECT 70 66 CONECT 71 65 CONECT 72 64 CONECT 73 61 74 80 CONECT 74 73 75 79 CONECT 75 74 76 77 CONECT 76 75 60 CONECT 77 75 78 CONECT 78 77 CONECT 79 74 CONECT 80 73 CONECT 81 44 CONECT 82 43 83 84 CONECT 83 82 CONECT 84 82 CONECT 85 36 CONECT 86 36 CONECT 87 32 CONECT 88 28 CONECT 89 24 CONECT 90 23 1 MASTER 0 0 0 0 0 0 0 0 90 0 198 0 END SMILES for NP0076820 ((-)-Maesasaponin IV3)CCC(=O)O[C@H]1[C@H](OC(=O)C(\C)=C/C)C(C)(C)C[C@H]2[C@@]34CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@@H]8O[C@H]8O[C@H](O)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O[C@@H]7C[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12[C@@H](O)O4 INCHI for NP0076820 ((-)-Maesasaponin IV3)InChI=1S/C62H98O28/c1-11-24(3)50(78)88-47-48(84-33(66)12-2)62-30(20-56(47,4)5)61(90-55(62)80)18-14-29-58(8)16-15-32(57(6,7)28(58)13-17-59(29,9)60(61,10)21-31(62)65)83-54-46(81-26-19-25(22-63)34(67)37(70)35(26)68)43(42(75)44(86-54)49(76)77)85-53-45(39(72)36(69)27(23-64)82-53)87-52-41(74)38(71)40(73)51(79)89-52/h11,25-32,34-48,51-55,63-65,67-75,79-80H,12-23H2,1-10H3,(H,76,77)/b24-11-/t25-,26-,27-,28+,29-,30+,31-,32+,34?,35+,36+,37+,38-,39+,40-,41-,42+,43+,44+,45+,46-,47+,48+,51+,52+,53+,54-,55+,58+,59-,60+,61+,62-/m1/s1 3D Structure for NP0076820 ((-)-Maesasaponin IV3) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C62H98O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1291.4380 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1290.62446 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-22-(propanoyloxy)-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-22-(propanoyloxy)-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(=O)O[C@H]1[C@H](OC(=O)C(\C)=C/C)C(C)(C)C[C@H]2[C@@]34CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@@H]8O[C@H]8O[C@H](O)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O[C@@H]7C[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@@H](O)[C@@]12[C@@H](O)O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C62H98O28/c1-11-24(3)50(78)88-47-48(84-33(66)12-2)62-30(20-56(47,4)5)61(90-55(62)80)18-14-29-58(8)16-15-32(57(6,7)28(58)13-17-59(29,9)60(61,10)21-31(62)65)83-54-46(81-26-19-25(22-63)34(67)37(70)35(26)68)43(42(75)44(86-54)49(76)77)85-53-45(39(72)36(69)27(23-64)82-53)87-52-41(74)38(71)40(73)51(79)89-52/h11,25-32,34-48,51-55,63-65,67-75,79-80H,12-23H2,1-10H3,(H,76,77)/b24-11-/t25-,26-,27-,28+,29-,30+,31-,32+,34?,35+,36+,37+,38-,39+,40-,41-,42+,43+,44+,45+,46-,47+,48+,51+,52+,53+,54-,55+,58+,59-,60+,61+,62-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AYQWZFZYTDOVHR-OUWSGJQMSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |