Showing NP-Card for 6'-O-beta-D-glucopyranosylmorroniside (NP0025713)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:45:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025713 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 6'-O-beta-D-glucopyranosylmorroniside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 6'-O-beta-D-glucopyranosylmorroniside is found in Tripterospermum japonicum. It was first documented in 2001 (Otsuka, H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)Mrv1652306192119463D 75 78 0 0 0 0 999 V2000 1.2729 2.7307 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.6267 -1.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 0.4476 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 0.2806 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -0.6387 -1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -1.8809 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -3.0083 -1.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -2.7696 -2.2445 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2330 -2.3725 -1.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 -3.3385 -0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6224 -2.8792 0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -1.7062 1.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3958 -0.4264 1.2574 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0025 -0.5235 1.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 0.0635 2.8108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3501 -0.5793 3.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -0.0478 5.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9203 -0.7496 6.1896 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2942 -0.4952 5.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -0.2726 5.4689 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8244 0.2842 6.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 0.3858 4.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6877 0.0931 4.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -0.0966 2.9857 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6272 0.6728 2.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -1.5109 1.3829 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2488 -0.7350 2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -2.8796 1.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7542 -2.7141 1.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -3.6846 0.1369 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9457 -5.0808 0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -1.7174 -3.3535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7311 -0.3801 -2.7885 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4993 0.5458 -3.9889 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8084 0.7093 -4.7629 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5430 1.4567 -5.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -0.5422 -5.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 -1.4315 -4.0608 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2489 -2.6786 -4.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 3.6376 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 2.6021 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 2.8450 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -2.1317 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -3.7221 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -4.2680 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 -1.8852 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -0.2667 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 0.4580 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 1.1292 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 1.0221 5.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 -1.8349 6.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -0.3931 7.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 -0.6804 4.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 -1.3453 5.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 0.2673 6.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 1.4782 4.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1459 0.3906 3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 -1.1439 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 0.3060 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 -0.9632 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -0.8934 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 -3.4107 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1229 -3.6138 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 -3.5155 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2973 -5.3054 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -2.0702 -4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 0.0788 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 0.1232 -4.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 1.5349 -3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 1.2549 -4.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 1.4617 -6.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 -0.9535 -3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 -3.3695 -3.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -2.4045 -5.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -3.2041 -5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 33 5 1 0 0 0 0 32 8 1 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 0 0 0 0 38 39 1 0 0 0 0 5 3 1 0 0 0 0 13 14 1 0 0 0 0 3 2 1 0 0 0 0 35 37 1 0 0 0 0 3 4 2 0 0 0 0 30 10 1 0 0 0 0 2 1 1 0 0 0 0 30 28 1 0 0 0 0 35 36 1 0 0 0 0 8 9 1 0 0 0 0 26 28 1 0 0 0 0 26 12 1 0 0 0 0 35 34 1 0 0 0 0 37 38 1 0 0 0 0 38 32 1 0 0 0 0 33 34 1 0 0 0 0 33 32 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 24 15 1 0 0 0 0 24 22 1 0 0 0 0 20 22 1 0 0 0 0 20 17 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 18 19 1 0 0 0 0 12 13 1 0 0 0 0 10 9 1 0 0 0 0 17 18 1 0 0 0 0 15 14 1 0 0 0 0 10 45 1 6 0 0 0 26 60 1 6 0 0 0 27 61 1 0 0 0 0 28 62 1 1 0 0 0 29 63 1 0 0 0 0 30 64 1 6 0 0 0 31 65 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 12 46 1 1 0 0 0 35 70 1 1 0 0 0 38 72 1 1 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 33 67 1 1 0 0 0 32 66 1 6 0 0 0 8 44 1 6 0 0 0 6 43 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 36 71 1 0 0 0 0 15 49 1 6 0 0 0 20 54 1 1 0 0 0 21 55 1 0 0 0 0 22 56 1 6 0 0 0 23 57 1 0 0 0 0 24 58 1 1 0 0 0 25 59 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 17 50 1 6 0 0 0 19 53 1 0 0 0 0 M END 3D MOL for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)RDKit 3D 75 78 0 0 0 0 0 0 0 0999 V2000 1.2729 2.7307 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.6267 -1.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 0.4476 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 0.2806 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -0.6387 -1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -1.8809 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -3.0083 -1.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -2.7696 -2.2445 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2330 -2.3725 -1.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 -3.3385 -0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6224 -2.8792 0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -1.7062 1.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3958 -0.4264 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.5235 1.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 0.0635 2.8108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3501 -0.5793 3.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -0.0478 5.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9203 -0.7496 6.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 -0.4952 5.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -0.2726 5.4689 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8244 0.2842 6.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 0.3858 4.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6877 0.0931 4.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -0.0966 2.9857 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6272 0.6728 2.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -1.5109 1.3829 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2488 -0.7350 2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -2.8796 1.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7542 -2.7141 1.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -3.6846 0.1369 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9457 -5.0808 0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -1.7174 -3.3535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7311 -0.3801 -2.7885 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4993 0.5458 -3.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 0.7093 -4.7629 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5430 1.4567 -5.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -0.5422 -5.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 -1.4315 -4.0608 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2489 -2.6786 -4.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 3.6376 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 2.6021 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 2.8450 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -2.1317 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -3.7221 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -4.2680 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 -1.8852 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -0.2667 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 0.4580 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 1.1292 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 1.0221 5.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 -1.8349 6.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -0.3931 7.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 -0.6804 4.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 -1.3453 5.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 0.2673 6.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 1.4782 4.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1459 0.3906 3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 -1.1439 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 0.3060 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 -0.9632 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -0.8934 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 -3.4107 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1229 -3.6138 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 -3.5155 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2973 -5.3054 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -2.0702 -4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 0.0788 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 0.1232 -4.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 1.5349 -3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 1.2549 -4.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 1.4617 -6.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 -0.9535 -3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 -3.3695 -3.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -2.4045 -5.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -3.2041 -5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 30 31 1 0 33 5 1 0 32 8 1 0 8 7 1 0 7 6 1 0 6 5 2 0 38 39 1 0 5 3 1 0 13 14 1 0 3 2 1 0 35 37 1 0 3 4 2 0 30 10 1 0 2 1 1 0 30 28 1 0 35 36 1 0 8 9 1 0 26 28 1 0 26 12 1 0 35 34 1 0 37 38 1 0 38 32 1 0 33 34 1 0 33 32 1 0 12 11 1 0 11 10 1 0 24 15 1 0 24 22 1 0 20 22 1 0 20 17 1 0 17 16 1 0 16 15 1 0 20 21 1 0 22 23 1 0 24 25 1 0 26 27 1 0 18 19 1 0 12 13 1 0 10 9 1 0 17 18 1 0 15 14 1 0 10 45 1 6 26 60 1 6 27 61 1 0 28 62 1 1 29 63 1 0 30 64 1 6 31 65 1 0 13 47 1 0 13 48 1 0 12 46 1 1 35 70 1 1 38 72 1 1 34 68 1 0 34 69 1 0 33 67 1 1 32 66 1 6 8 44 1 6 6 43 1 0 39 73 1 0 39 74 1 0 39 75 1 0 1 40 1 0 1 41 1 0 1 42 1 0 36 71 1 0 15 49 1 6 20 54 1 1 21 55 1 0 22 56 1 6 23 57 1 0 24 58 1 1 25 59 1 0 18 51 1 0 18 52 1 0 17 50 1 6 19 53 1 0 M END 3D SDF for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)Mrv1652306192119463D 75 78 0 0 0 0 999 V2000 1.2729 2.7307 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.6267 -1.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 0.4476 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 0.2806 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -0.6387 -1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -1.8809 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -3.0083 -1.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -2.7696 -2.2445 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2330 -2.3725 -1.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 -3.3385 -0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6224 -2.8792 0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -1.7062 1.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3958 -0.4264 1.2574 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0025 -0.5235 1.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 0.0635 2.8108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3501 -0.5793 3.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -0.0478 5.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9203 -0.7496 6.1896 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2942 -0.4952 5.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -0.2726 5.4689 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8244 0.2842 6.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 0.3858 4.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6877 0.0931 4.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -0.0966 2.9857 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6272 0.6728 2.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -1.5109 1.3829 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2488 -0.7350 2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -2.8796 1.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7542 -2.7141 1.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -3.6846 0.1369 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9457 -5.0808 0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -1.7174 -3.3535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7311 -0.3801 -2.7885 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4993 0.5458 -3.9889 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8084 0.7093 -4.7629 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5430 1.4567 -5.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -0.5422 -5.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 -1.4315 -4.0608 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2489 -2.6786 -4.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 3.6376 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 2.6021 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 2.8450 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -2.1317 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -3.7221 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -4.2680 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 -1.8852 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -0.2667 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 0.4580 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 1.1292 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 1.0221 5.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 -1.8349 6.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -0.3931 7.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 -0.6804 4.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 -1.3453 5.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 0.2673 6.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 1.4782 4.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1459 0.3906 3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 -1.1439 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 0.3060 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 -0.9632 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -0.8934 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 -3.4107 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1229 -3.6138 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 -3.5155 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2973 -5.3054 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -2.0702 -4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 0.0788 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 0.1232 -4.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 1.5349 -3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 1.2549 -4.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 1.4617 -6.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 -0.9535 -3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 -3.3695 -3.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -2.4045 -5.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -3.2041 -5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 33 5 1 0 0 0 0 32 8 1 0 0 0 0 8 7 1 0 0 0 0 7 6 1 0 0 0 0 6 5 2 0 0 0 0 38 39 1 0 0 0 0 5 3 1 0 0 0 0 13 14 1 0 0 0 0 3 2 1 0 0 0 0 35 37 1 0 0 0 0 3 4 2 0 0 0 0 30 10 1 0 0 0 0 2 1 1 0 0 0 0 30 28 1 0 0 0 0 35 36 1 0 0 0 0 8 9 1 0 0 0 0 26 28 1 0 0 0 0 26 12 1 0 0 0 0 35 34 1 0 0 0 0 37 38 1 0 0 0 0 38 32 1 0 0 0 0 33 34 1 0 0 0 0 33 32 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 24 15 1 0 0 0 0 24 22 1 0 0 0 0 20 22 1 0 0 0 0 20 17 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 18 19 1 0 0 0 0 12 13 1 0 0 0 0 10 9 1 0 0 0 0 17 18 1 0 0 0 0 15 14 1 0 0 0 0 10 45 1 6 0 0 0 26 60 1 6 0 0 0 27 61 1 0 0 0 0 28 62 1 1 0 0 0 29 63 1 0 0 0 0 30 64 1 6 0 0 0 31 65 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 12 46 1 1 0 0 0 35 70 1 1 0 0 0 38 72 1 1 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 33 67 1 1 0 0 0 32 66 1 6 0 0 0 8 44 1 6 0 0 0 6 43 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 36 71 1 0 0 0 0 15 49 1 6 0 0 0 20 54 1 1 0 0 0 21 55 1 0 0 0 0 22 56 1 6 0 0 0 23 57 1 0 0 0 0 24 58 1 1 0 0 0 25 59 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 17 50 1 6 0 0 0 19 53 1 0 0 0 0 M END > <DATABASE_ID> NP0025713 > <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])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]4([H])C([H])([H])[C@@]([H])(O[H])O[C@@]([H])(C([H])([H])[H])[C@]34[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C23H36O16/c1-7-13-8(3-12(25)36-7)9(20(32)33-2)5-34-21(13)39-23-19(31)17(29)15(27)11(38-23)6-35-22-18(30)16(28)14(26)10(4-24)37-22/h5,7-8,10-19,21-31H,3-4,6H2,1-2H3/t7-,8+,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21-,22-,23+/m0/s1 > <INCHI_KEY> AZTLNGVNBUKZCH-JUJCOFGASA-N > <FORMULA> C23H36O16 > <MOLECULAR_WEIGHT> 568.525 > <EXACT_MASS> 568.200335079 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 54.04565744519181 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (1S,4aS,6S,8S,8aR)-6-hydroxy-8-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate > <ALOGPS_LOGP> -2.07 > <JCHEM_LOGP> -3.749434399666665 > <ALOGPS_LOGS> -0.94 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.24844389462454 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.798321453692283 > <JCHEM_PKA_STRONGEST_BASIC> -2.981083422322401 > <JCHEM_POLAR_SURFACE_AREA> 243.51999999999995 > <JCHEM_REFRACTIVITY> 121.09440000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.48e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (1S,4aS,6S,8S,8aR)-6-hydroxy-8-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)RDKit 3D 75 78 0 0 0 0 0 0 0 0999 V2000 1.2729 2.7307 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 1.6267 -1.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 0.4476 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 0.2806 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4549 -0.6387 -1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 -1.8809 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -3.0083 -1.7454 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -2.7696 -2.2445 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2330 -2.3725 -1.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 -3.3385 -0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6224 -2.8792 0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -1.7062 1.6323 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3958 -0.4264 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0025 -0.5235 1.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 0.0635 2.8108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3501 -0.5793 3.8704 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 -0.0478 5.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9203 -0.7496 6.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 -0.4952 5.8831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4614 -0.2726 5.4689 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8244 0.2842 6.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 0.3858 4.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6877 0.0931 4.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -0.0966 2.9857 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6272 0.6728 2.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6704 -1.5109 1.3829 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2488 -0.7350 2.4367 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 -2.8796 1.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7542 -2.7141 1.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -3.6846 0.1369 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9457 -5.0808 0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -1.7174 -3.3535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7311 -0.3801 -2.7885 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4993 0.5458 -3.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 0.7093 -4.7629 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5430 1.4567 -5.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 -0.5422 -5.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 -1.4315 -4.0608 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2489 -2.6786 -4.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 3.6376 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3127 2.6021 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 2.8450 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 -2.1317 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -3.7221 -2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -4.2680 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 -1.8852 2.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 -0.2667 0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 0.4580 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 1.1292 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2702 1.0221 5.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7775 -1.8349 6.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -0.3931 7.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 -0.6804 4.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 -1.3453 5.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 0.2673 6.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 1.4782 4.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1459 0.3906 3.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 -1.1439 2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 0.3060 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 -0.9632 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -0.8934 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 -3.4107 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1229 -3.6138 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 -3.5155 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2973 -5.3054 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -2.0702 -4.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 0.0788 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 0.1232 -4.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 1.5349 -3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 1.2549 -4.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 1.4617 -6.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 -0.9535 -3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 -3.3695 -3.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1205 -2.4045 -5.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 -3.2041 -5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 28 29 1 0 30 31 1 0 33 5 1 0 32 8 1 0 8 7 1 0 7 6 1 0 6 5 2 0 38 39 1 0 5 3 1 0 13 14 1 0 3 2 1 0 35 37 1 0 3 4 2 0 30 10 1 0 2 1 1 0 30 28 1 0 35 36 1 0 8 9 1 0 26 28 1 0 26 12 1 0 35 34 1 0 37 38 1 0 38 32 1 0 33 34 1 0 33 32 1 0 12 11 1 0 11 10 1 0 24 15 1 0 24 22 1 0 20 22 1 0 20 17 1 0 17 16 1 0 16 15 1 0 20 21 1 0 22 23 1 0 24 25 1 0 26 27 1 0 18 19 1 0 12 13 1 0 10 9 1 0 17 18 1 0 15 14 1 0 10 45 1 6 26 60 1 6 27 61 1 0 28 62 1 1 29 63 1 0 30 64 1 6 31 65 1 0 13 47 1 0 13 48 1 0 12 46 1 1 35 70 1 1 38 72 1 1 34 68 1 0 34 69 1 0 33 67 1 1 32 66 1 6 8 44 1 6 6 43 1 0 39 73 1 0 39 74 1 0 39 75 1 0 1 40 1 0 1 41 1 0 1 42 1 0 36 71 1 0 15 49 1 6 20 54 1 1 21 55 1 0 22 56 1 6 23 57 1 0 24 58 1 1 25 59 1 0 18 51 1 0 18 52 1 0 17 50 1 6 19 53 1 0 M END PDB for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 1.273 2.731 -0.782 0.00 0.00 C+0 HETATM 2 O UNK 0 0.595 1.627 -1.385 0.00 0.00 O+0 HETATM 3 C UNK 0 1.257 0.448 -1.286 0.00 0.00 C+0 HETATM 4 O UNK 0 2.324 0.281 -0.711 0.00 0.00 O+0 HETATM 5 C UNK 0 0.455 -0.639 -1.898 0.00 0.00 C+0 HETATM 6 C UNK 0 0.753 -1.881 -1.484 0.00 0.00 C+0 HETATM 7 O UNK 0 0.017 -3.008 -1.745 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.311 -2.770 -2.244 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.233 -2.373 -1.220 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.303 -3.338 -0.169 0.00 0.00 C+0 HETATM 11 O UNK 0 -1.622 -2.879 0.997 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.167 -1.706 1.632 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.396 -0.426 1.257 0.00 0.00 C+0 HETATM 14 O UNK 0 0.003 -0.524 1.553 0.00 0.00 O+0 HETATM 15 C UNK 0 0.356 0.064 2.811 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.350 -0.579 3.870 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.022 -0.048 5.166 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.920 -0.750 6.190 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.294 -0.495 5.883 0.00 0.00 O+0 HETATM 20 C UNK 0 1.461 -0.273 5.469 0.00 0.00 C+0 HETATM 21 O UNK 0 1.824 0.284 6.733 0.00 0.00 O+0 HETATM 22 C UNK 0 2.300 0.386 4.374 0.00 0.00 C+0 HETATM 23 O UNK 0 3.688 0.093 4.607 0.00 0.00 O+0 HETATM 24 C UNK 0 1.881 -0.097 2.986 0.00 0.00 C+0 HETATM 25 O UNK 0 2.627 0.673 2.029 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.670 -1.511 1.383 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.249 -0.735 2.437 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.332 -2.880 1.318 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.754 -2.714 1.191 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.781 -3.685 0.137 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.946 -5.081 0.452 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.270 -1.717 -3.353 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.731 -0.380 -2.789 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.499 0.546 -3.989 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.808 0.709 -4.763 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.543 1.457 -5.933 0.00 0.00 O+0 HETATM 37 O UNK 0 -2.348 -0.542 -5.162 0.00 0.00 O+0 HETATM 38 C UNK 0 -2.599 -1.432 -4.061 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.249 -2.679 -4.648 0.00 0.00 C+0 HETATM 40 H UNK 0 0.703 3.638 -1.003 0.00 0.00 H+0 HETATM 41 H UNK 0 1.313 2.602 0.304 0.00 0.00 H+0 HETATM 42 H UNK 0 2.279 2.845 -1.198 0.00 0.00 H+0 HETATM 43 H UNK 0 1.593 -2.132 -0.845 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.655 -3.722 -2.664 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.802 -4.268 -0.469 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.017 -1.885 2.702 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.470 -0.267 0.181 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.832 0.458 1.738 0.00 0.00 H+0 HETATM 49 H UNK 0 0.094 1.129 2.773 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.270 1.022 5.175 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.778 -1.835 6.162 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.731 -0.393 7.206 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.401 -0.680 4.930 0.00 0.00 H+0 HETATM 54 H UNK 0 1.689 -1.345 5.507 0.00 0.00 H+0 HETATM 55 H UNK 0 2.804 0.267 6.748 0.00 0.00 H+0 HETATM 56 H UNK 0 2.217 1.478 4.441 0.00 0.00 H+0 HETATM 57 H UNK 0 4.146 0.391 3.794 0.00 0.00 H+0 HETATM 58 H UNK 0 2.178 -1.144 2.849 0.00 0.00 H+0 HETATM 59 H UNK 0 2.424 0.306 1.139 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.859 -0.963 0.452 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.214 -0.893 2.373 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.184 -3.411 2.267 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.123 -3.614 1.092 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.391 -3.515 -0.758 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.297 -5.305 1.147 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.549 -2.070 -4.109 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.506 0.079 -2.158 0.00 0.00 H+0 HETATM 68 H UNK 0 0.273 0.123 -4.646 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.134 1.535 -3.696 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.549 1.255 -4.167 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.387 1.462 -6.415 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.318 -0.954 -3.383 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.581 -3.369 -3.869 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.120 -2.405 -5.253 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.557 -3.204 -5.316 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 33 6 3 CONECT 6 7 5 43 CONECT 7 8 6 CONECT 8 32 7 9 44 CONECT 9 8 10 CONECT 10 30 11 9 45 CONECT 11 12 10 CONECT 12 26 11 13 46 CONECT 13 14 12 47 48 CONECT 14 13 15 CONECT 15 24 16 14 49 CONECT 16 17 15 CONECT 17 20 16 18 50 CONECT 18 19 17 51 52 CONECT 19 18 53 CONECT 20 22 17 21 54 CONECT 21 20 55 CONECT 22 24 20 23 56 CONECT 23 22 57 CONECT 24 15 22 25 58 CONECT 25 24 59 CONECT 26 28 12 27 60 CONECT 27 26 61 CONECT 28 29 30 26 62 CONECT 29 28 63 CONECT 30 31 10 28 64 CONECT 31 30 65 CONECT 32 8 38 33 66 CONECT 33 5 34 32 67 CONECT 34 35 33 68 69 CONECT 35 37 36 34 70 CONECT 36 35 71 CONECT 37 35 38 CONECT 38 39 37 32 72 CONECT 39 38 73 74 75 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 6 CONECT 44 8 CONECT 45 10 CONECT 46 12 CONECT 47 13 CONECT 48 13 CONECT 49 15 CONECT 50 17 CONECT 51 18 CONECT 52 18 CONECT 53 19 CONECT 54 20 CONECT 55 21 CONECT 56 22 CONECT 57 23 CONECT 58 24 CONECT 59 25 CONECT 60 26 CONECT 61 27 CONECT 62 28 CONECT 63 29 CONECT 64 30 CONECT 65 31 CONECT 66 32 CONECT 67 33 CONECT 68 34 CONECT 69 34 CONECT 70 35 CONECT 71 36 CONECT 72 38 CONECT 73 39 CONECT 74 39 CONECT 75 39 MASTER 0 0 0 0 0 0 0 0 75 0 156 0 END SMILES for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@]3([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]4([H])C([H])([H])[C@@]([H])(O[H])O[C@@]([H])(C([H])([H])[H])[C@]34[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside)InChI=1S/C23H36O16/c1-7-13-8(3-12(25)36-7)9(20(32)33-2)5-34-21(13)39-23-19(31)17(29)15(27)11(38-23)6-35-22-18(30)16(28)14(26)10(4-24)37-22/h5,7-8,10-19,21-31H,3-4,6H2,1-2H3/t7-,8+,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21-,22-,23+/m0/s1 3D Structure for NP0025713 (6'-O-beta-D-glucopyranosylmorroniside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C23H36O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 568.5250 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 568.20034 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (1S,4aS,6S,8S,8aR)-6-hydroxy-8-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (1S,4aS,6S,8S,8aR)-6-hydroxy-8-methyl-1-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]4([H])C([H])([H])[C@@]([H])(O[H])O[C@@]([H])(C([H])([H])[H])[C@]34[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H36O16/c1-7-13-8(3-12(25)36-7)9(20(32)33-2)5-34-21(13)39-23-19(31)17(29)15(27)11(38-23)6-35-22-18(30)16(28)14(26)10(4-24)37-22/h5,7-8,10-19,21-31H,3-4,6H2,1-2H3/t7-,8+,10-,11-,12-,13-,14-,15-,16+,17+,18-,19-,21-,22-,23+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AZTLNGVNBUKZCH-JUJCOFGASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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