Showing NP-Card for sophodibenzoside D (NP0043044)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:33:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043044 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | sophodibenzoside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | sophodibenzoside D is found in Sophora flavescens. It was first documented in 2013 (Shen, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043044 (sophodibenzoside D)Mrv1652306212102333D 70 73 0 0 0 0 999 V2000 2.0953 -5.6949 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 -5.0956 0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -4.1336 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 -3.7558 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -2.7401 1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -2.0944 2.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -0.9739 3.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -0.4846 4.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 -0.4024 3.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -1.0458 3.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 0.9292 2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 1.7193 2.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 2.9842 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 3.4441 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 4.7071 0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 4.7812 -0.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4495 3.5410 -1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 3.6700 -2.6594 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2950 2.2755 -3.1840 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2045 1.4098 -3.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 0.9258 -2.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3744 1.8088 -2.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 1.4510 -2.6974 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3703 0.1063 -2.1582 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0665 0.3131 -0.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 -0.8683 -1.9076 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6394 -2.2075 -2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.5039 -2.7712 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0282 -1.4758 -2.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 4.3508 -3.5697 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4406 4.6366 -4.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 5.6622 -2.9472 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3212 6.1995 -3.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 5.4520 -1.5094 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5733 6.7323 -0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 2.6689 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 1.4039 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 0.6166 1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 -2.4864 3.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 -3.5007 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -6.3995 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -4.9472 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -6.2617 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -4.2297 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 -2.4725 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 1.3570 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 3.6057 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 5.4401 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 4.2686 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 2.3980 -4.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 1.7612 -2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 0.8660 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 2.2474 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 1.4188 -3.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -0.3062 -2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -0.5690 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 -0.8737 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -2.7261 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -0.5737 -3.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7825 -1.1724 -3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 3.7067 -3.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 5.1722 -5.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 6.4138 -2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 6.9324 -3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 4.8376 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 6.5823 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 3.0507 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 0.9565 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9973 3.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -3.7950 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 19 20 1 0 0 0 0 21 28 1 0 0 0 0 28 26 1 0 0 0 0 14 13 1 0 0 0 0 26 24 1 0 0 0 0 13 12 2 0 0 0 0 24 23 1 0 0 0 0 12 11 1 0 0 0 0 23 22 1 0 0 0 0 11 37 2 0 0 0 0 22 21 1 0 0 0 0 37 36 1 0 0 0 0 36 14 2 0 0 0 0 24 25 1 0 0 0 0 11 9 1 0 0 0 0 26 27 1 0 0 0 0 9 7 1 0 0 0 0 7 6 1 0 0 0 0 14 15 1 0 0 0 0 28 29 1 0 0 0 0 37 38 1 0 0 0 0 9 10 2 0 0 0 0 21 20 1 0 0 0 0 7 8 2 0 0 0 0 16 34 1 0 0 0 0 34 32 1 0 0 0 0 39 6 1 0 0 0 0 32 30 1 0 0 0 0 6 5 2 0 0 0 0 30 18 1 0 0 0 0 5 4 1 0 0 0 0 18 17 1 0 0 0 0 4 3 2 0 0 0 0 17 16 1 0 0 0 0 3 40 1 0 0 0 0 40 39 2 0 0 0 0 3 2 1 0 0 0 0 30 31 1 0 0 0 0 2 1 1 0 0 0 0 18 19 1 0 0 0 0 16 15 1 0 0 0 0 21 52 1 1 0 0 0 24 55 1 6 0 0 0 25 56 1 0 0 0 0 26 57 1 1 0 0 0 27 58 1 0 0 0 0 28 59 1 6 0 0 0 29 60 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 16 48 1 1 0 0 0 30 61 1 6 0 0 0 31 62 1 0 0 0 0 32 63 1 1 0 0 0 33 64 1 0 0 0 0 34 65 1 6 0 0 0 35 66 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 18 49 1 1 0 0 0 13 47 1 0 0 0 0 12 46 1 0 0 0 0 36 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 5 45 1 0 0 0 0 4 44 1 0 0 0 0 40 70 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 M END 3D MOL for NP0043044 (sophodibenzoside D)RDKit 3D 70 73 0 0 0 0 0 0 0 0999 V2000 2.0953 -5.6949 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 -5.0956 0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -4.1336 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 -3.7558 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -2.7401 1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -2.0944 2.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -0.9739 3.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -0.4846 4.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 -0.4024 3.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -1.0458 3.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 0.9292 2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 1.7193 2.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 2.9842 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 3.4441 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 4.7071 0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 4.7812 -0.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4495 3.5410 -1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 3.6700 -2.6594 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2950 2.2755 -3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 1.4098 -3.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 0.9258 -2.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3744 1.8088 -2.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 1.4510 -2.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 0.1063 -2.1582 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0665 0.3131 -0.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 -0.8683 -1.9076 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6394 -2.2075 -2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.5039 -2.7712 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0282 -1.4758 -2.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 4.3508 -3.5697 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4406 4.6366 -4.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 5.6622 -2.9472 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3212 6.1995 -3.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 5.4520 -1.5094 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5733 6.7323 -0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 2.6689 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 1.4039 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 0.6166 1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 -2.4864 3.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 -3.5007 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -6.3995 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -4.9472 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -6.2617 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -4.2297 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 -2.4725 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 1.3570 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 3.6057 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 5.4401 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 4.2686 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 2.3980 -4.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 1.7612 -2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 0.8660 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 2.2474 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 1.4188 -3.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -0.3062 -2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -0.5690 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 -0.8737 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -2.7261 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -0.5737 -3.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7825 -1.1724 -3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 3.7067 -3.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 5.1722 -5.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 6.4138 -2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 6.9324 -3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 4.8376 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 6.5823 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 3.0507 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 0.9565 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9973 3.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -3.7950 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 32 33 1 0 34 35 1 0 19 20 1 0 21 28 1 0 28 26 1 0 14 13 1 0 26 24 1 0 13 12 2 0 24 23 1 0 12 11 1 0 23 22 1 0 11 37 2 0 22 21 1 0 37 36 1 0 36 14 2 0 24 25 1 0 11 9 1 0 26 27 1 0 9 7 1 0 7 6 1 0 14 15 1 0 28 29 1 0 37 38 1 0 9 10 2 0 21 20 1 0 7 8 2 0 16 34 1 0 34 32 1 0 39 6 1 0 32 30 1 0 6 5 2 0 30 18 1 0 5 4 1 0 18 17 1 0 4 3 2 0 17 16 1 0 3 40 1 0 40 39 2 0 3 2 1 0 30 31 1 0 2 1 1 0 18 19 1 0 16 15 1 0 21 52 1 1 24 55 1 6 25 56 1 0 26 57 1 1 27 58 1 0 28 59 1 6 29 60 1 0 23 53 1 0 23 54 1 0 16 48 1 1 30 61 1 6 31 62 1 0 32 63 1 1 33 64 1 0 34 65 1 6 35 66 1 0 19 50 1 0 19 51 1 0 18 49 1 1 13 47 1 0 12 46 1 0 36 67 1 0 38 68 1 0 39 69 1 0 5 45 1 0 4 44 1 0 40 70 1 0 1 41 1 0 1 42 1 0 1 43 1 0 M END 3D SDF for NP0043044 (sophodibenzoside D)Mrv1652306212102333D 70 73 0 0 0 0 999 V2000 2.0953 -5.6949 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 -5.0956 0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -4.1336 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 -3.7558 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -2.7401 1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -2.0944 2.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -0.9739 3.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -0.4846 4.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 -0.4024 3.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -1.0458 3.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 0.9292 2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 1.7193 2.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 2.9842 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 3.4441 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 4.7071 0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 4.7812 -0.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4495 3.5410 -1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 3.6700 -2.6594 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2950 2.2755 -3.1840 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2045 1.4098 -3.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 0.9258 -2.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3744 1.8088 -2.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 1.4510 -2.6974 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3703 0.1063 -2.1582 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0665 0.3131 -0.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 -0.8683 -1.9076 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6394 -2.2075 -2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.5039 -2.7712 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0282 -1.4758 -2.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 4.3508 -3.5697 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4406 4.6366 -4.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 5.6622 -2.9472 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3212 6.1995 -3.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 5.4520 -1.5094 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5733 6.7323 -0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 2.6689 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 1.4039 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 0.6166 1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 -2.4864 3.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 -3.5007 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -6.3995 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -4.9472 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -6.2617 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -4.2297 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 -2.4725 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 1.3570 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 3.6057 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 5.4401 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 4.2686 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 2.3980 -4.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 1.7612 -2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 0.8660 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 2.2474 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 1.4188 -3.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -0.3062 -2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -0.5690 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 -0.8737 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -2.7261 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -0.5737 -3.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7825 -1.1724 -3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 3.7067 -3.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 5.1722 -5.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 6.4138 -2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 6.9324 -3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 4.8376 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 6.5823 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 3.0507 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 0.9565 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9973 3.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -3.7950 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 19 20 1 0 0 0 0 21 28 1 0 0 0 0 28 26 1 0 0 0 0 14 13 1 0 0 0 0 26 24 1 0 0 0 0 13 12 2 0 0 0 0 24 23 1 0 0 0 0 12 11 1 0 0 0 0 23 22 1 0 0 0 0 11 37 2 0 0 0 0 22 21 1 0 0 0 0 37 36 1 0 0 0 0 36 14 2 0 0 0 0 24 25 1 0 0 0 0 11 9 1 0 0 0 0 26 27 1 0 0 0 0 9 7 1 0 0 0 0 7 6 1 0 0 0 0 14 15 1 0 0 0 0 28 29 1 0 0 0 0 37 38 1 0 0 0 0 9 10 2 0 0 0 0 21 20 1 0 0 0 0 7 8 2 0 0 0 0 16 34 1 0 0 0 0 34 32 1 0 0 0 0 39 6 1 0 0 0 0 32 30 1 0 0 0 0 6 5 2 0 0 0 0 30 18 1 0 0 0 0 5 4 1 0 0 0 0 18 17 1 0 0 0 0 4 3 2 0 0 0 0 17 16 1 0 0 0 0 3 40 1 0 0 0 0 40 39 2 0 0 0 0 3 2 1 0 0 0 0 30 31 1 0 0 0 0 2 1 1 0 0 0 0 18 19 1 0 0 0 0 16 15 1 0 0 0 0 21 52 1 1 0 0 0 24 55 1 6 0 0 0 25 56 1 0 0 0 0 26 57 1 1 0 0 0 27 58 1 0 0 0 0 28 59 1 6 0 0 0 29 60 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 16 48 1 1 0 0 0 30 61 1 6 0 0 0 31 62 1 0 0 0 0 32 63 1 1 0 0 0 33 64 1 0 0 0 0 34 65 1 6 0 0 0 35 66 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 18 49 1 1 0 0 0 13 47 1 0 0 0 0 12 46 1 0 0 0 0 36 67 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 5 45 1 0 0 0 0 4 44 1 0 0 0 0 40 70 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 M END > <DATABASE_ID> NP0043044 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(C([H])=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C26H30O14/c1-36-12-4-2-11(3-5-12)18(29)19(30)14-7-6-13(8-15(14)27)39-26-24(35)22(33)21(32)17(40-26)10-38-25-23(34)20(31)16(28)9-37-25/h2-8,16-17,20-28,31-35H,9-10H2,1H3/t16-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1 > <INCHI_KEY> NQCMQJWGZPPSHR-SDVAXFJDSA-N > <FORMULA> C26H30O14 > <MOLECULAR_WEIGHT> 566.512 > <EXACT_MASS> 566.163555646 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 70 > <JCHEM_AVERAGE_POLARIZABILITY> 53.09655033165303 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-2-(4-methoxyphenyl)ethane-1,2-dione > <ALOGPS_LOGP> -0.04 > <JCHEM_LOGP> -0.278644177333332 > <ALOGPS_LOGS> -2.51 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.922618964652045 > <JCHEM_PKA_STRONGEST_ACIDIC> 6.686685019775198 > <JCHEM_PKA_STRONGEST_BASIC> -3.526580404084756 > <JCHEM_POLAR_SURFACE_AREA> 221.89999999999998 > <JCHEM_REFRACTIVITY> 131.09300000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.74e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> 1-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-2-(4-methoxyphenyl)ethane-1,2-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043044 (sophodibenzoside D)RDKit 3D 70 73 0 0 0 0 0 0 0 0999 V2000 2.0953 -5.6949 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 -5.0956 0.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -4.1336 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 -3.7558 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 -2.7401 1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5668 -2.0944 2.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -0.9739 3.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4297 -0.4846 4.5037 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 -0.4024 3.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4111 -1.0458 3.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 0.9292 2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 1.7193 2.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 2.9842 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 3.4441 1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 4.7071 0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0651 4.7812 -0.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4495 3.5410 -1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 3.6700 -2.6594 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2950 2.2755 -3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 1.4098 -3.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 0.9258 -2.4062 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3744 1.8088 -2.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 1.4510 -2.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 0.1063 -2.1582 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0665 0.3131 -0.9139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 -0.8683 -1.9076 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6394 -2.2075 -2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 -0.5039 -2.7712 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0282 -1.4758 -2.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 4.3508 -3.5697 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4406 4.6366 -4.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 5.6622 -2.9472 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3212 6.1995 -3.7395 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9348 5.4520 -1.5094 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5733 6.7323 -0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4112 2.6689 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 1.4039 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 0.6166 1.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8579 -2.4864 3.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 -3.5007 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -6.3995 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -4.9472 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -6.2617 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -4.2297 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 -2.4725 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 1.3570 3.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 3.6057 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9423 5.4401 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 4.2686 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 2.3980 -4.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 1.7612 -2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 0.8660 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 2.2474 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 1.4188 -3.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1085 -0.3062 -2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -0.5690 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 -0.8737 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -2.7261 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -0.5737 -3.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7825 -1.1724 -3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 3.7067 -3.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 5.1722 -5.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 6.4138 -2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 6.9324 -3.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 4.8376 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 6.5823 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 3.0507 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 0.9565 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.9973 3.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -3.7950 2.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 32 33 1 0 34 35 1 0 19 20 1 0 21 28 1 0 28 26 1 0 14 13 1 0 26 24 1 0 13 12 2 0 24 23 1 0 12 11 1 0 23 22 1 0 11 37 2 0 22 21 1 0 37 36 1 0 36 14 2 0 24 25 1 0 11 9 1 0 26 27 1 0 9 7 1 0 7 6 1 0 14 15 1 0 28 29 1 0 37 38 1 0 9 10 2 0 21 20 1 0 7 8 2 0 16 34 1 0 34 32 1 0 39 6 1 0 32 30 1 0 6 5 2 0 30 18 1 0 5 4 1 0 18 17 1 0 4 3 2 0 17 16 1 0 3 40 1 0 40 39 2 0 3 2 1 0 30 31 1 0 2 1 1 0 18 19 1 0 16 15 1 0 21 52 1 1 24 55 1 6 25 56 1 0 26 57 1 1 27 58 1 0 28 59 1 6 29 60 1 0 23 53 1 0 23 54 1 0 16 48 1 1 30 61 1 6 31 62 1 0 32 63 1 1 33 64 1 0 34 65 1 6 35 66 1 0 19 50 1 0 19 51 1 0 18 49 1 1 13 47 1 0 12 46 1 0 36 67 1 0 38 68 1 0 39 69 1 0 5 45 1 0 4 44 1 0 40 70 1 0 1 41 1 0 1 42 1 0 1 43 1 0 M END PDB for NP0043044 (sophodibenzoside D)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 2.095 -5.695 -0.433 0.00 0.00 C+0 HETATM 2 O UNK 0 2.643 -5.096 0.735 0.00 0.00 O+0 HETATM 3 C UNK 0 1.889 -4.134 1.347 0.00 0.00 C+0 HETATM 4 C UNK 0 0.594 -3.756 0.989 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.067 -2.740 1.692 0.00 0.00 C+0 HETATM 6 C UNK 0 0.567 -2.094 2.759 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.072 -0.974 3.497 0.00 0.00 C+0 HETATM 8 O UNK 0 0.430 -0.485 4.504 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.382 -0.402 3.009 0.00 0.00 C+0 HETATM 10 O UNK 0 -2.411 -1.046 3.183 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.404 0.929 2.364 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.551 1.719 2.532 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.621 2.984 1.946 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.556 3.444 1.175 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.609 4.707 0.665 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.065 4.781 -0.708 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.450 3.541 -1.303 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.901 3.670 -2.659 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.295 2.276 -3.184 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.204 1.410 -3.524 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.455 0.926 -2.406 0.00 0.00 C+0 HETATM 22 O UNK 0 -0.374 1.809 -2.091 0.00 0.00 O+0 HETATM 23 C UNK 0 0.866 1.451 -2.697 0.00 0.00 C+0 HETATM 24 C UNK 0 1.370 0.106 -2.158 0.00 0.00 C+0 HETATM 25 O UNK 0 2.067 0.313 -0.914 0.00 0.00 O+0 HETATM 26 C UNK 0 0.212 -0.868 -1.908 0.00 0.00 C+0 HETATM 27 O UNK 0 0.639 -2.208 -2.196 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.988 -0.504 -2.771 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.028 -1.476 -2.572 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.867 4.351 -3.570 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.441 4.637 -4.852 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.393 5.662 -2.947 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.321 6.199 -3.740 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.935 5.452 -1.509 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.573 6.732 -0.963 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.411 2.669 1.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.346 1.404 1.581 0.00 0.00 C+0 HETATM 38 O UNK 0 0.744 0.617 1.356 0.00 0.00 O+0 HETATM 39 C UNK 0 1.858 -2.486 3.128 0.00 0.00 C+0 HETATM 40 C UNK 0 2.511 -3.501 2.425 0.00 0.00 C+0 HETATM 41 H UNK 0 2.835 -6.399 -0.825 0.00 0.00 H+0 HETATM 42 H UNK 0 1.903 -4.947 -1.210 0.00 0.00 H+0 HETATM 43 H UNK 0 1.189 -6.262 -0.196 0.00 0.00 H+0 HETATM 44 H UNK 0 0.068 -4.230 0.166 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.076 -2.473 1.386 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.383 1.357 3.132 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.499 3.606 2.097 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.942 5.440 -0.679 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.822 4.269 -2.639 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.877 2.398 -4.104 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.942 1.761 -2.463 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.106 0.866 -1.525 0.00 0.00 H+0 HETATM 53 H UNK 0 1.582 2.247 -2.471 0.00 0.00 H+0 HETATM 54 H UNK 0 0.732 1.419 -3.785 0.00 0.00 H+0 HETATM 55 H UNK 0 2.108 -0.306 -2.855 0.00 0.00 H+0 HETATM 56 H UNK 0 2.419 -0.569 -0.669 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.080 -0.874 -0.851 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.189 -2.726 -2.253 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.718 -0.574 -3.833 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.783 -1.172 -3.114 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.000 3.707 -3.745 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.766 5.172 -5.317 0.00 0.00 H+0 HETATM 63 H UNK 0 -2.192 6.414 -2.989 0.00 0.00 H+0 HETATM 64 H UNK 0 0.047 6.932 -3.204 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.027 4.838 -1.490 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.419 6.582 -0.009 0.00 0.00 H+0 HETATM 67 H UNK 0 0.413 3.051 0.406 0.00 0.00 H+0 HETATM 68 H UNK 0 1.263 0.957 0.593 0.00 0.00 H+0 HETATM 69 H UNK 0 2.366 -1.997 3.958 0.00 0.00 H+0 HETATM 70 H UNK 0 3.517 -3.795 2.716 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 3 1 CONECT 3 4 40 2 CONECT 4 5 3 44 CONECT 5 6 4 45 CONECT 6 7 39 5 CONECT 7 9 6 8 CONECT 8 7 CONECT 9 11 7 10 CONECT 10 9 CONECT 11 12 37 9 CONECT 12 13 11 46 CONECT 13 14 12 47 CONECT 14 13 36 15 CONECT 15 14 16 CONECT 16 34 17 15 48 CONECT 17 18 16 CONECT 18 30 17 19 49 CONECT 19 20 18 50 51 CONECT 20 19 21 CONECT 21 28 22 20 52 CONECT 22 23 21 CONECT 23 24 22 53 54 CONECT 24 26 23 25 55 CONECT 25 24 56 CONECT 26 28 24 27 57 CONECT 27 26 58 CONECT 28 21 26 29 59 CONECT 29 28 60 CONECT 30 32 18 31 61 CONECT 31 30 62 CONECT 32 33 34 30 63 CONECT 33 32 64 CONECT 34 35 16 32 65 CONECT 35 34 66 CONECT 36 37 14 67 CONECT 37 11 36 38 CONECT 38 37 68 CONECT 39 6 40 69 CONECT 40 3 39 70 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 4 CONECT 45 5 CONECT 46 12 CONECT 47 13 CONECT 48 16 CONECT 49 18 CONECT 50 19 CONECT 51 19 CONECT 52 21 CONECT 53 23 CONECT 54 23 CONECT 55 24 CONECT 56 25 CONECT 57 26 CONECT 58 27 CONECT 59 28 CONECT 60 29 CONECT 61 30 CONECT 62 31 CONECT 63 32 CONECT 64 33 CONECT 65 34 CONECT 66 35 CONECT 67 36 CONECT 68 38 CONECT 69 39 CONECT 70 40 MASTER 0 0 0 0 0 0 0 0 70 0 146 0 END SMILES for NP0043044 (sophodibenzoside D)[H]OC1=C(C([H])=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H] INCHI for NP0043044 (sophodibenzoside D)InChI=1S/C26H30O14/c1-36-12-4-2-11(3-5-12)18(29)19(30)14-7-6-13(8-15(14)27)39-26-24(35)22(33)21(32)17(40-26)10-38-25-23(34)20(31)16(28)9-37-25/h2-8,16-17,20-28,31-35H,9-10H2,1H3/t16-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1 3D Structure for NP0043044 (sophodibenzoside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H30O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 566.5120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 566.16356 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 1-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-2-(4-methoxyphenyl)ethane-1,2-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 1-(2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-2-(4-methoxyphenyl)ethane-1,2-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(C([H])=C([H])C(O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])=C1[H])C(=O)C(=O)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H30O14/c1-36-12-4-2-11(3-5-12)18(29)19(30)14-7-6-13(8-15(14)27)39-26-24(35)22(33)21(32)17(40-26)10-38-25-23(34)20(31)16(28)9-37-25/h2-8,16-17,20-28,31-35H,9-10H2,1H3/t16-,17-,20+,21-,22+,23-,24-,25+,26-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | NQCMQJWGZPPSHR-SDVAXFJDSA-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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