Showing NP-Card for songaricalarin D (NP0043264)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:43:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043264 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | songaricalarin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | songaricalarin D is found in Ligularia songarica. It was first documented in 2013 (Wang, Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043264 (songaricalarin D)Mrv1652306212102433D 67 68 0 0 0 0 999 V2000 -0.9963 -2.1822 2.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 -2.6528 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -4.0967 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 -1.8299 0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9841 -1.4367 -0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2335 -0.6405 -1.3491 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8771 -1.4276 -2.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -2.2931 -2.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -2.4752 -2.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -2.9944 -4.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -3.7939 -4.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 -4.0549 -4.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 -4.4817 -6.1045 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1759 -5.9926 -5.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 0.5972 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 1.8137 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 0.3032 -1.1765 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1192 1.4722 -1.0501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7391 2.4037 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 3.6841 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 4.1011 -1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 4.5342 0.9792 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6156 5.4102 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 5.3846 1.4081 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1728 4.5394 1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 0.7245 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 1.1566 -0.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -0.6303 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 -1.5603 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 -3.0001 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 -0.5570 0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0286 -2.8208 3.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -1.1579 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 -4.6580 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 -4.5971 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -4.1677 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -2.4809 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 -2.3442 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 -0.8464 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -0.3527 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -2.8403 -4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -4.1562 -5.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -3.2406 -4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -4.9824 -4.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -4.1005 -6.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 -4.2414 -7.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -6.2597 -4.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -6.4387 -5.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -6.4446 -6.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 2.7129 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 1.9487 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -0.2828 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 1.9169 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 3.8754 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 6.0952 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 4.7967 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 6.0073 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 6.0778 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 5.9960 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 3.8772 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 5.1858 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 3.9248 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 -1.2588 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 -3.5557 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 -3.4502 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -3.1372 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 0.0573 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 20 21 2 0 0 0 0 15 16 2 3 0 0 0 22 24 1 0 0 0 0 6 7 1 0 0 0 0 17 15 1 0 0 0 0 17 52 1 6 0 0 0 18 19 1 0 0 0 0 31 4 1 0 0 0 0 26 27 2 0 0 0 0 4 5 1 0 0 0 0 28 29 2 0 0 0 0 5 6 1 0 0 0 0 29 30 1 0 0 0 0 6 15 1 0 0 0 0 31 67 1 1 0 0 0 4 2 1 0 0 0 0 31 17 1 0 0 0 0 2 3 1 0 0 0 0 1 2 2 3 0 0 0 22 23 1 0 0 0 0 20 22 1 0 0 0 0 20 19 1 0 0 0 0 7 8 1 0 0 0 0 24 25 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 17 18 1 0 0 0 0 11 13 1 0 0 0 0 18 26 1 0 0 0 0 8 9 2 0 0 0 0 26 28 1 0 0 0 0 11 12 1 0 0 0 0 28 31 1 0 0 0 0 13 14 1 0 0 0 0 22 54 1 1 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 4 37 1 6 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 6 0 0 0 18 53 1 6 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 10 41 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 M END 3D MOL for NP0043264 (songaricalarin D)RDKit 3D 67 68 0 0 0 0 0 0 0 0999 V2000 -0.9963 -2.1822 2.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 -2.6528 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -4.0967 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 -1.8299 0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9841 -1.4367 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -0.6405 -1.3491 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8771 -1.4276 -2.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -2.2931 -2.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -2.4752 -2.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -2.9944 -4.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -3.7939 -4.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 -4.0549 -4.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 -4.4817 -6.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -5.9926 -5.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 0.5972 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 1.8137 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 0.3032 -1.1765 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1192 1.4722 -1.0501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7391 2.4037 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 3.6841 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 4.1011 -1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 4.5342 0.9792 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6156 5.4102 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 5.3846 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 4.5394 1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 0.7245 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 1.1566 -0.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -0.6303 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 -1.5603 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 -3.0001 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 -0.5570 0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0286 -2.8208 3.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -1.1579 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 -4.6580 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 -4.5971 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -4.1677 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -2.4809 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 -2.3442 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 -0.8464 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -0.3527 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -2.8403 -4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -4.1562 -5.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -3.2406 -4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -4.9824 -4.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -4.1005 -6.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 -4.2414 -7.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -6.2597 -4.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -6.4387 -5.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -6.4446 -6.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 2.7129 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 1.9487 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -0.2828 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 1.9169 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 3.8754 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 6.0952 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 4.7967 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 6.0073 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 6.0778 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 5.9960 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 3.8772 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 5.1858 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 3.9248 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 -1.2588 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 -3.5557 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 -3.4502 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -3.1372 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 0.0573 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 20 21 2 0 15 16 2 3 22 24 1 0 6 7 1 0 17 15 1 0 17 52 1 6 18 19 1 0 31 4 1 0 26 27 2 0 4 5 1 0 28 29 2 0 5 6 1 0 29 30 1 0 6 15 1 0 31 67 1 1 4 2 1 0 31 17 1 0 2 3 1 0 1 2 2 3 22 23 1 0 20 22 1 0 20 19 1 0 7 8 1 0 24 25 1 0 8 10 1 0 10 11 2 0 17 18 1 0 11 13 1 0 18 26 1 0 8 9 2 0 26 28 1 0 11 12 1 0 28 31 1 0 13 14 1 0 22 54 1 1 24 58 1 0 24 59 1 0 25 60 1 0 25 61 1 0 25 62 1 0 23 55 1 0 23 56 1 0 23 57 1 0 4 37 1 6 5 38 1 0 5 39 1 0 6 40 1 6 18 53 1 6 16 50 1 0 16 51 1 0 29 63 1 0 30 64 1 0 30 65 1 0 30 66 1 0 3 34 1 0 3 35 1 0 3 36 1 0 1 32 1 0 1 33 1 0 10 41 1 0 13 45 1 0 13 46 1 0 12 42 1 0 12 43 1 0 12 44 1 0 14 47 1 0 14 48 1 0 14 49 1 0 M END 3D SDF for NP0043264 (songaricalarin D)Mrv1652306212102433D 67 68 0 0 0 0 999 V2000 -0.9963 -2.1822 2.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 -2.6528 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -4.0967 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 -1.8299 0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9841 -1.4367 -0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2335 -0.6405 -1.3491 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8771 -1.4276 -2.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -2.2931 -2.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -2.4752 -2.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -2.9944 -4.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -3.7939 -4.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 -4.0549 -4.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 -4.4817 -6.1045 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1759 -5.9926 -5.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 0.5972 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 1.8137 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 0.3032 -1.1765 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1192 1.4722 -1.0501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7391 2.4037 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 3.6841 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 4.1011 -1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 4.5342 0.9792 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6156 5.4102 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 5.3846 1.4081 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1728 4.5394 1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 0.7245 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 1.1566 -0.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -0.6303 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 -1.5603 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 -3.0001 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 -0.5570 0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0286 -2.8208 3.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -1.1579 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 -4.6580 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 -4.5971 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -4.1677 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -2.4809 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 -2.3442 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 -0.8464 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -0.3527 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -2.8403 -4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -4.1562 -5.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -3.2406 -4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -4.9824 -4.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -4.1005 -6.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 -4.2414 -7.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -6.2597 -4.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -6.4387 -5.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -6.4446 -6.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 2.7129 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 1.9487 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -0.2828 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 1.9169 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 3.8754 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 6.0952 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 4.7967 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 6.0073 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 6.0778 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 5.9960 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 3.8772 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 5.1858 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 3.9248 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 -1.2588 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 -3.5557 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 -3.4502 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -3.1372 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 0.0573 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 20 21 2 0 0 0 0 15 16 2 3 0 0 0 22 24 1 0 0 0 0 6 7 1 0 0 0 0 17 15 1 0 0 0 0 17 52 1 6 0 0 0 18 19 1 0 0 0 0 31 4 1 0 0 0 0 26 27 2 0 0 0 0 4 5 1 0 0 0 0 28 29 2 0 0 0 0 5 6 1 0 0 0 0 29 30 1 0 0 0 0 6 15 1 0 0 0 0 31 67 1 1 0 0 0 4 2 1 0 0 0 0 31 17 1 0 0 0 0 2 3 1 0 0 0 0 1 2 2 3 0 0 0 22 23 1 0 0 0 0 20 22 1 0 0 0 0 20 19 1 0 0 0 0 7 8 1 0 0 0 0 24 25 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 17 18 1 0 0 0 0 11 13 1 0 0 0 0 18 26 1 0 0 0 0 8 9 2 0 0 0 0 26 28 1 0 0 0 0 11 12 1 0 0 0 0 28 31 1 0 0 0 0 13 14 1 0 0 0 0 22 54 1 1 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 4 37 1 6 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 6 0 0 0 18 53 1 6 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 10 41 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 M END > <DATABASE_ID> NP0043264 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])=C(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=C([H])[H])[C@]2([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)\C(=C(/[H])C([H])([H])[H])[C@@]12[H] > <INCHI_IDENTIFIER> InChI=1S/C26H36O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,16,19-20,22-23,25H,4,8-10,13H2,1-3,5-7H3/b15-12+,18-11+/t16-,19-,20+,22-,23-,25-/m0/s1 > <INCHI_KEY> KDKWABUYLAYHFO-KYUXBDNTSA-N > <FORMULA> C26H36O5 > <MOLECULAR_WEIGHT> 428.569 > <EXACT_MASS> 428.256274259 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 67 > <JCHEM_AVERAGE_POLARIZABILITY> 49.3427774521625 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1E,3S,3aR,5R,7R,7aS)-1-ethylidene-3-{[(2S)-2-methylbutanoyl]oxy}-4-methylidene-2-oxo-7-(prop-1-en-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate > <ALOGPS_LOGP> 5.12 > <JCHEM_LOGP> 6.101961820666666 > <ALOGPS_LOGS> -5.44 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 17.52763171569249 > <JCHEM_PKA_STRONGEST_BASIC> -5.574806958528388 > <JCHEM_POLAR_SURFACE_AREA> 69.67 > <JCHEM_REFRACTIVITY> 122.23689999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.57e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1E,3S,3aR,5R,7R,7aS)-1-ethylidene-3-{[(2S)-2-methylbutanoyl]oxy}-4-methylidene-2-oxo-7-(prop-1-en-2-yl)-hexahydroinden-5-yl (2E)-3-methylpent-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043264 (songaricalarin D)RDKit 3D 67 68 0 0 0 0 0 0 0 0999 V2000 -0.9963 -2.1822 2.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5797 -2.6528 1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 -4.0967 1.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 -1.8299 0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9841 -1.4367 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 -0.6405 -1.3491 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8771 -1.4276 -2.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 -2.2931 -2.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 -2.4752 -2.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 -2.9944 -4.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -3.7939 -4.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 -4.0549 -4.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 -4.4817 -6.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -5.9926 -5.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3587 0.5972 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 1.8137 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1134 0.3032 -1.1765 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1192 1.4722 -1.0501 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7391 2.4037 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 3.6841 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 4.1011 -1.2456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8155 4.5342 0.9792 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6156 5.4102 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0187 5.3846 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 4.5394 1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 0.7245 -0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4654 1.1566 -0.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -0.6303 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 -1.5603 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7103 -3.0001 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 -0.5570 0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0286 -2.8208 3.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -1.1579 2.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3291 -4.6580 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 -4.5971 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -4.1677 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -2.4809 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5985 -2.3442 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 -0.8464 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 -0.3527 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -2.8403 -4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 -4.1562 -5.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 -3.2406 -4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -4.9824 -4.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -4.1005 -6.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 -4.2414 -7.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -6.2597 -4.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 -6.4387 -5.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -6.4446 -6.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2804 2.7129 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 1.9487 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -0.2828 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 1.9169 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 3.8754 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 6.0952 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 4.7967 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3051 6.0073 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 6.0778 2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 5.9960 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 3.8772 1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9892 5.1858 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8551 3.9248 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 -1.2588 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 -3.5557 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 -3.4502 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6997 -3.1372 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 0.0573 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 20 21 2 0 15 16 2 3 22 24 1 0 6 7 1 0 17 15 1 0 17 52 1 6 18 19 1 0 31 4 1 0 26 27 2 0 4 5 1 0 28 29 2 0 5 6 1 0 29 30 1 0 6 15 1 0 31 67 1 1 4 2 1 0 31 17 1 0 2 3 1 0 1 2 2 3 22 23 1 0 20 22 1 0 20 19 1 0 7 8 1 0 24 25 1 0 8 10 1 0 10 11 2 0 17 18 1 0 11 13 1 0 18 26 1 0 8 9 2 0 26 28 1 0 11 12 1 0 28 31 1 0 13 14 1 0 22 54 1 1 24 58 1 0 24 59 1 0 25 60 1 0 25 61 1 0 25 62 1 0 23 55 1 0 23 56 1 0 23 57 1 0 4 37 1 6 5 38 1 0 5 39 1 0 6 40 1 6 18 53 1 6 16 50 1 0 16 51 1 0 29 63 1 0 30 64 1 0 30 65 1 0 30 66 1 0 3 34 1 0 3 35 1 0 3 36 1 0 1 32 1 0 1 33 1 0 10 41 1 0 13 45 1 0 13 46 1 0 12 42 1 0 12 43 1 0 12 44 1 0 14 47 1 0 14 48 1 0 14 49 1 0 M END PDB for NP0043264 (songaricalarin 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 -0.996 -2.182 2.628 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.580 -2.653 1.440 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.151 -4.097 1.318 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.503 -1.830 0.145 0.00 0.00 C+0 HETATM 5 C UNK 0 0.984 -1.437 -0.064 0.00 0.00 C+0 HETATM 6 C UNK 0 1.234 -0.641 -1.349 0.00 0.00 C+0 HETATM 7 O UNK 0 0.877 -1.428 -2.499 0.00 0.00 O+0 HETATM 8 C UNK 0 1.828 -2.293 -2.934 0.00 0.00 C+0 HETATM 9 O UNK 0 2.921 -2.475 -2.429 0.00 0.00 O+0 HETATM 10 C UNK 0 1.276 -2.994 -4.119 0.00 0.00 C+0 HETATM 11 C UNK 0 1.961 -3.794 -4.962 0.00 0.00 C+0 HETATM 12 C UNK 0 3.443 -4.055 -4.890 0.00 0.00 C+0 HETATM 13 C UNK 0 1.240 -4.482 -6.104 0.00 0.00 C+0 HETATM 14 C UNK 0 1.176 -5.993 -5.927 0.00 0.00 C+0 HETATM 15 C UNK 0 0.359 0.597 -1.379 0.00 0.00 C+0 HETATM 16 C UNK 0 0.883 1.814 -1.605 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.113 0.303 -1.177 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.119 1.472 -1.050 0.00 0.00 C+0 HETATM 19 O UNK 0 -1.739 2.404 -0.032 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.156 3.684 -0.231 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.695 4.101 -1.246 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.815 4.534 0.979 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.616 5.410 0.632 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.019 5.385 1.408 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.173 4.539 1.932 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.323 0.725 -0.511 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.465 1.157 -0.457 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.902 -0.630 0.011 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.854 -1.560 0.183 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.710 -3.000 0.535 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.389 -0.557 0.088 0.00 0.00 C+0 HETATM 32 H UNK 0 -1.029 -2.821 3.507 0.00 0.00 H+0 HETATM 33 H UNK 0 -1.316 -1.158 2.782 0.00 0.00 H+0 HETATM 34 H UNK 0 -0.329 -4.658 2.242 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.708 -4.597 0.520 0.00 0.00 H+0 HETATM 36 H UNK 0 0.917 -4.168 1.093 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.811 -2.481 -0.684 0.00 0.00 H+0 HETATM 38 H UNK 0 1.599 -2.344 -0.091 0.00 0.00 H+0 HETATM 39 H UNK 0 1.333 -0.846 0.795 0.00 0.00 H+0 HETATM 40 H UNK 0 2.292 -0.353 -1.404 0.00 0.00 H+0 HETATM 41 H UNK 0 0.212 -2.840 -4.270 0.00 0.00 H+0 HETATM 42 H UNK 0 3.862 -4.156 -5.897 0.00 0.00 H+0 HETATM 43 H UNK 0 3.997 -3.241 -4.417 0.00 0.00 H+0 HETATM 44 H UNK 0 3.640 -4.982 -4.343 0.00 0.00 H+0 HETATM 45 H UNK 0 0.216 -4.101 -6.202 0.00 0.00 H+0 HETATM 46 H UNK 0 1.742 -4.241 -7.049 0.00 0.00 H+0 HETATM 47 H UNK 0 0.674 -6.260 -4.991 0.00 0.00 H+0 HETATM 48 H UNK 0 2.176 -6.439 -5.919 0.00 0.00 H+0 HETATM 49 H UNK 0 0.616 -6.445 -6.752 0.00 0.00 H+0 HETATM 50 H UNK 0 0.280 2.713 -1.671 0.00 0.00 H+0 HETATM 51 H UNK 0 1.951 1.949 -1.760 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.423 -0.283 -2.059 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.323 1.917 -2.030 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.538 3.875 1.812 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.846 6.095 -0.192 0.00 0.00 H+0 HETATM 56 H UNK 0 0.237 4.797 0.320 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.305 6.007 1.495 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.711 6.078 2.200 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.377 5.996 0.571 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.569 3.877 1.156 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.989 5.186 2.270 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.855 3.925 2.780 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.892 -1.259 0.025 0.00 0.00 H+0 HETATM 64 H UNK 0 -4.568 -3.556 0.140 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.826 -3.450 0.084 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.700 -3.137 1.619 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.136 0.057 0.965 0.00 0.00 H+0 CONECT 1 2 32 33 CONECT 2 4 3 1 CONECT 3 2 34 35 36 CONECT 4 31 5 2 37 CONECT 5 4 6 38 39 CONECT 6 7 5 15 40 CONECT 7 6 8 CONECT 8 7 10 9 CONECT 9 8 CONECT 10 8 11 41 CONECT 11 10 13 12 CONECT 12 11 42 43 44 CONECT 13 11 14 45 46 CONECT 14 13 47 48 49 CONECT 15 16 17 6 CONECT 16 15 50 51 CONECT 17 15 52 31 18 CONECT 18 19 17 26 53 CONECT 19 18 20 CONECT 20 21 22 19 CONECT 21 20 CONECT 22 24 23 20 54 CONECT 23 22 55 56 57 CONECT 24 22 25 58 59 CONECT 25 24 60 61 62 CONECT 26 27 18 28 CONECT 27 26 CONECT 28 29 26 31 CONECT 29 28 30 63 CONECT 30 29 64 65 66 CONECT 31 4 67 17 28 CONECT 32 1 CONECT 33 1 CONECT 34 3 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 5 CONECT 39 5 CONECT 40 6 CONECT 41 10 CONECT 42 12 CONECT 43 12 CONECT 44 12 CONECT 45 13 CONECT 46 13 CONECT 47 14 CONECT 48 14 CONECT 49 14 CONECT 50 16 CONECT 51 16 CONECT 52 17 CONECT 53 18 CONECT 54 22 CONECT 55 23 CONECT 56 23 CONECT 57 23 CONECT 58 24 CONECT 59 24 CONECT 60 25 CONECT 61 25 CONECT 62 25 CONECT 63 29 CONECT 64 30 CONECT 65 30 CONECT 66 30 CONECT 67 31 MASTER 0 0 0 0 0 0 0 0 67 0 136 0 END SMILES for NP0043264 (songaricalarin D)[H]C([H])=C(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=C([H])[H])[C@]2([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)\C(=C(/[H])C([H])([H])[H])[C@@]12[H] INCHI for NP0043264 (songaricalarin D)InChI=1S/C26H36O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,16,19-20,22-23,25H,4,8-10,13H2,1-3,5-7H3/b15-12+,18-11+/t16-,19-,20+,22-,23-,25-/m0/s1 3D Structure for NP0043264 (songaricalarin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H36O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 428.5690 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 428.25627 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1E,3S,3aR,5R,7R,7aS)-1-ethylidene-3-{[(2S)-2-methylbutanoyl]oxy}-4-methylidene-2-oxo-7-(prop-1-en-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1E,3S,3aR,5R,7R,7aS)-1-ethylidene-3-{[(2S)-2-methylbutanoyl]oxy}-4-methylidene-2-oxo-7-(prop-1-en-2-yl)-hexahydroinden-5-yl (2E)-3-methylpent-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C([H])=C(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=C([H])[H])[C@]2([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)\C(=C(/[H])C([H])([H])[H])[C@@]12[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H36O5/c1-9-15(6)12-21(27)30-20-13-19(14(4)5)23-18(11-3)24(28)25(22(23)17(20)8)31-26(29)16(7)10-2/h11-12,16,19-20,22-23,25H,4,8-10,13H2,1-3,5-7H3/b15-12+,18-11+/t16-,19-,20+,22-,23-,25-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KDKWABUYLAYHFO-KYUXBDNTSA-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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