Showing NP-Card for Eriojaposide A (NP0025745)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:47:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025745 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Eriojaposide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Eriojaposide A is found in Gentiana straminea and Eriobotrya japonica. It was first documented in 2001 (Ito, H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025745 (Eriojaposide A)Mrv1652306192119473D 73 75 0 0 0 0 999 V2000 -0.2605 3.0342 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 2.0614 -2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 2.5069 -3.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 1.5721 -4.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 2.0183 -5.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.0958 -4.3911 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8211 -0.3055 -2.9631 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0470 -0.1638 -2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -1.7970 -2.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 0.5799 -2.5138 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2161 0.3174 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 0.9458 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 0.6222 1.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4459 0.2436 2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 1.7966 2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 1.9481 1.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5112 0.9425 2.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 1.0347 1.8888 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6554 -0.1720 2.4638 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2561 -1.3748 1.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 -2.0854 2.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7927 -2.7518 3.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 -3.5271 4.3300 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2770 -4.6426 3.4565 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2936 -5.4101 4.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 -4.0211 2.2226 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1752 -5.0510 1.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 -3.1028 1.4883 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8855 -2.4572 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 2.3639 2.3981 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8354 2.5327 1.9977 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 3.5299 1.8459 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1154 4.7564 2.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 3.3352 2.1391 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4175 4.3859 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 2.6259 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 3.9854 -2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 3.2630 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 3.5529 -4.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -0.1315 -5.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -0.4575 -4.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 0.8819 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -0.6878 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -0.6023 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -1.9632 -3.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -2.1644 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -2.4195 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 0.2544 -3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -0.4865 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 1.7373 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -0.2132 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 1.0652 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 0.0342 3.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 -0.6429 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 1.8933 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 0.9777 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 -0.2610 3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7283 -0.0615 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 -1.3908 2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 -2.8800 4.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 -3.9590 5.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -5.3298 3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 -5.8615 4.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 -3.4642 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 -5.6801 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 -3.6942 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 -3.1949 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 2.3921 3.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0523 3.4639 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 3.6361 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 5.4297 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 3.4354 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 4.1329 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 30 31 1 0 0 0 0 12 13 1 0 0 0 0 32 33 1 0 0 0 0 13 14 1 0 0 0 0 34 35 1 0 0 0 0 2 1 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 7 8 1 1 0 0 0 13 51 1 6 0 0 0 13 15 1 0 0 0 0 34 16 1 0 0 0 0 19 20 1 0 0 0 0 34 32 1 0 0 0 0 30 32 1 0 0 0 0 30 18 1 0 0 0 0 18 17 1 0 0 0 0 6 7 1 0 0 0 0 4 3 1 0 0 0 0 3 2 2 0 0 0 0 2 10 1 0 0 0 0 10 7 1 0 0 0 0 28 21 1 0 0 0 0 28 26 1 0 0 0 0 24 26 1 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 22 21 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 17 16 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 6 0 0 0 18 19 1 0 0 0 0 16 15 1 0 0 0 0 21 20 1 0 0 0 0 16 55 1 6 0 0 0 30 68 1 1 0 0 0 31 69 1 0 0 0 0 32 70 1 6 0 0 0 33 71 1 0 0 0 0 34 72 1 1 0 0 0 35 73 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 18 56 1 6 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 3 39 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 21 59 1 1 0 0 0 24 62 1 6 0 0 0 25 63 1 0 0 0 0 26 64 1 1 0 0 0 27 65 1 0 0 0 0 28 66 1 6 0 0 0 29 67 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 M END 3D MOL for NP0025745 (Eriojaposide A)RDKit 3D 73 75 0 0 0 0 0 0 0 0999 V2000 -0.2605 3.0342 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 2.0614 -2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 2.5069 -3.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 1.5721 -4.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 2.0183 -5.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.0958 -4.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -0.3055 -2.9631 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0470 -0.1638 -2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -1.7970 -2.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 0.5799 -2.5138 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2161 0.3174 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 0.9458 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 0.6222 1.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4459 0.2436 2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 1.7966 2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 1.9481 1.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5112 0.9425 2.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 1.0347 1.8888 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6554 -0.1720 2.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 -1.3748 1.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 -2.0854 2.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7927 -2.7518 3.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 -3.5271 4.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -4.6426 3.4565 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2936 -5.4101 4.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 -4.0211 2.2226 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1752 -5.0510 1.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 -3.1028 1.4883 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8855 -2.4572 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 2.3639 2.3981 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8354 2.5327 1.9977 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 3.5299 1.8459 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1154 4.7564 2.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 3.3352 2.1391 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4175 4.3859 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 2.6259 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 3.9854 -2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 3.2630 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 3.5529 -4.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -0.1315 -5.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -0.4575 -4.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 0.8819 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -0.6878 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -0.6023 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -1.9632 -3.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -2.1644 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -2.4195 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 0.2544 -3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -0.4865 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 1.7373 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -0.2132 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 1.0652 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 0.0342 3.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 -0.6429 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 1.8933 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 0.9777 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 -0.2610 3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7283 -0.0615 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 -1.3908 2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 -2.8800 4.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 -3.9590 5.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -5.3298 3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 -5.8615 4.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 -3.4642 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 -5.6801 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 -3.6942 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 -3.1949 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 2.3921 3.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0523 3.4639 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 3.6361 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 5.4297 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 3.4354 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 4.1329 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 30 31 1 0 12 13 1 0 32 33 1 0 13 14 1 0 34 35 1 0 2 1 1 0 4 5 2 0 6 4 1 0 7 8 1 1 13 51 1 6 13 15 1 0 34 16 1 0 19 20 1 0 34 32 1 0 30 32 1 0 30 18 1 0 18 17 1 0 6 7 1 0 4 3 1 0 3 2 2 0 2 10 1 0 10 7 1 0 28 21 1 0 28 26 1 0 24 26 1 0 24 23 1 0 23 22 1 0 22 21 1 0 24 25 1 0 26 27 1 0 28 29 1 0 17 16 1 0 7 9 1 0 10 11 1 0 10 48 1 6 18 19 1 0 16 15 1 0 21 20 1 0 16 55 1 6 30 68 1 1 31 69 1 0 32 70 1 6 33 71 1 0 34 72 1 1 35 73 1 0 19 57 1 0 19 58 1 0 18 56 1 6 6 40 1 0 6 41 1 0 3 39 1 0 11 49 1 0 12 50 1 0 14 52 1 0 14 53 1 0 14 54 1 0 1 36 1 0 1 37 1 0 1 38 1 0 8 42 1 0 8 43 1 0 8 44 1 0 21 59 1 1 24 62 1 6 25 63 1 0 26 64 1 1 27 65 1 0 28 66 1 6 29 67 1 0 23 60 1 0 23 61 1 0 9 45 1 0 9 46 1 0 9 47 1 0 M END 3D SDF for NP0025745 (Eriojaposide A)Mrv1652306192119473D 73 75 0 0 0 0 999 V2000 -0.2605 3.0342 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 2.0614 -2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 2.5069 -3.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 1.5721 -4.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 2.0183 -5.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.0958 -4.3911 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8211 -0.3055 -2.9631 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0470 -0.1638 -2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -1.7970 -2.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 0.5799 -2.5138 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2161 0.3174 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 0.9458 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 0.6222 1.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4459 0.2436 2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 1.7966 2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 1.9481 1.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5112 0.9425 2.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 1.0347 1.8888 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6554 -0.1720 2.4638 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2561 -1.3748 1.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 -2.0854 2.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7927 -2.7518 3.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 -3.5271 4.3300 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2770 -4.6426 3.4565 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2936 -5.4101 4.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 -4.0211 2.2226 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1752 -5.0510 1.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 -3.1028 1.4883 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8855 -2.4572 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 2.3639 2.3981 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8354 2.5327 1.9977 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 3.5299 1.8459 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1154 4.7564 2.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 3.3352 2.1391 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4175 4.3859 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 2.6259 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 3.9854 -2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 3.2630 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 3.5529 -4.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -0.1315 -5.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -0.4575 -4.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 0.8819 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -0.6878 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -0.6023 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -1.9632 -3.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -2.1644 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -2.4195 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 0.2544 -3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -0.4865 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 1.7373 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -0.2132 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 1.0652 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 0.0342 3.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 -0.6429 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 1.8933 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 0.9777 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 -0.2610 3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7283 -0.0615 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 -1.3908 2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 -2.8800 4.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 -3.9590 5.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -5.3298 3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 -5.8615 4.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 -3.4642 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 -5.6801 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 -3.6942 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 -3.1949 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 2.3921 3.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0523 3.4639 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 3.6361 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 5.4297 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 3.4354 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 4.1329 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 30 31 1 0 0 0 0 12 13 1 0 0 0 0 32 33 1 0 0 0 0 13 14 1 0 0 0 0 34 35 1 0 0 0 0 2 1 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 7 8 1 1 0 0 0 13 51 1 6 0 0 0 13 15 1 0 0 0 0 34 16 1 0 0 0 0 19 20 1 0 0 0 0 34 32 1 0 0 0 0 30 32 1 0 0 0 0 30 18 1 0 0 0 0 18 17 1 0 0 0 0 6 7 1 0 0 0 0 4 3 1 0 0 0 0 3 2 2 0 0 0 0 2 10 1 0 0 0 0 10 7 1 0 0 0 0 28 21 1 0 0 0 0 28 26 1 0 0 0 0 24 26 1 0 0 0 0 24 23 1 0 0 0 0 23 22 1 0 0 0 0 22 21 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 17 16 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 6 0 0 0 18 19 1 0 0 0 0 16 15 1 0 0 0 0 21 20 1 0 0 0 0 16 55 1 6 0 0 0 30 68 1 1 0 0 0 31 69 1 0 0 0 0 32 70 1 6 0 0 0 33 71 1 0 0 0 0 34 72 1 1 0 0 0 35 73 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 18 56 1 6 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 3 39 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 21 59 1 1 0 0 0 24 62 1 6 0 0 0 25 63 1 0 0 0 0 26 64 1 1 0 0 0 27 65 1 0 0 0 0 28 66 1 6 0 0 0 29 67 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 M END > <DATABASE_ID> NP0025745 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])C([H])([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]3([H])C(=C([H])C(=O)C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C24H38O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-7,12,14-23,26-31H,8-10H2,1-4H3/b6-5+/t12-,14+,15+,16+,17-,18+,19-,20+,21+,22-,23+/m1/s1 > <INCHI_KEY> FFYPJOJFUJFYAT-OXSRBEHXSA-N > <FORMULA> C24H38O11 > <MOLECULAR_WEIGHT> 502.557 > <EXACT_MASS> 502.241412044 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 73 > <JCHEM_AVERAGE_POLARIZABILITY> 51.678934137450604 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4R)-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one > <ALOGPS_LOGP> -0.77 > <JCHEM_LOGP> -0.644852469333333 > <ALOGPS_LOGS> -2.37 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.461748038893102 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.927856523372695 > <JCHEM_PKA_STRONGEST_BASIC> -3.526580404084756 > <JCHEM_POLAR_SURFACE_AREA> 175.37 > <JCHEM_REFRACTIVITY> 122.57120000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.14e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (4R)-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025745 (Eriojaposide A)RDKit 3D 73 75 0 0 0 0 0 0 0 0999 V2000 -0.2605 3.0342 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 2.0614 -2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6658 2.5069 -3.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5399 1.5721 -4.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 2.0183 -5.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.0958 -4.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 -0.3055 -2.9631 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0470 -0.1638 -2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -1.7970 -2.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 0.5799 -2.5138 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2161 0.3174 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 0.9458 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2419 0.6222 1.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4459 0.2436 2.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 1.7966 2.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 1.9481 1.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5112 0.9425 2.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 1.0347 1.8888 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6554 -0.1720 2.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2561 -1.3748 1.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 -2.0854 2.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7927 -2.7518 3.6079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 -3.5271 4.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -4.6426 3.4565 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2936 -5.4101 4.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 -4.0211 2.2226 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1752 -5.0510 1.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 -3.1028 1.4883 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8855 -2.4572 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4747 2.3639 2.3981 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8354 2.5327 1.9977 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6468 3.5299 1.8459 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1154 4.7564 2.4299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1612 3.3352 2.1391 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4175 4.3859 1.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 2.6259 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2533 3.9854 -2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 3.2630 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 3.5529 -4.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -0.1315 -5.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -0.4575 -4.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 0.8819 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -0.6878 -2.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -0.6023 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 -1.9632 -3.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -2.1644 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 -2.4195 -3.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 0.2544 -3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -0.4865 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 1.7373 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4671 -0.2132 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 1.0652 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 0.0342 3.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 -0.6429 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 1.8933 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 0.9777 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 -0.2610 3.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7283 -0.0615 2.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 -1.3908 2.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0495 -2.8800 4.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 -3.9590 5.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -5.3298 3.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 -5.8615 4.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 -3.4642 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 -5.6801 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 -3.6942 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4768 -3.1949 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4529 2.3921 3.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0523 3.4639 2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 3.6361 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 5.4297 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 3.4354 3.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4783 4.1329 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 30 31 1 0 12 13 1 0 32 33 1 0 13 14 1 0 34 35 1 0 2 1 1 0 4 5 2 0 6 4 1 0 7 8 1 1 13 51 1 6 13 15 1 0 34 16 1 0 19 20 1 0 34 32 1 0 30 32 1 0 30 18 1 0 18 17 1 0 6 7 1 0 4 3 1 0 3 2 2 0 2 10 1 0 10 7 1 0 28 21 1 0 28 26 1 0 24 26 1 0 24 23 1 0 23 22 1 0 22 21 1 0 24 25 1 0 26 27 1 0 28 29 1 0 17 16 1 0 7 9 1 0 10 11 1 0 10 48 1 6 18 19 1 0 16 15 1 0 21 20 1 0 16 55 1 6 30 68 1 1 31 69 1 0 32 70 1 6 33 71 1 0 34 72 1 1 35 73 1 0 19 57 1 0 19 58 1 0 18 56 1 6 6 40 1 0 6 41 1 0 3 39 1 0 11 49 1 0 12 50 1 0 14 52 1 0 14 53 1 0 14 54 1 0 1 36 1 0 1 37 1 0 1 38 1 0 8 42 1 0 8 43 1 0 8 44 1 0 21 59 1 1 24 62 1 6 25 63 1 0 26 64 1 1 27 65 1 0 28 66 1 6 29 67 1 0 23 60 1 0 23 61 1 0 9 45 1 0 9 46 1 0 9 47 1 0 M END PDB for NP0025745 (Eriojaposide A)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 -0.261 3.034 -2.311 0.00 0.00 C+0 HETATM 2 C UNK 0 0.748 2.061 -2.871 0.00 0.00 C+0 HETATM 3 C UNK 0 1.666 2.507 -3.748 0.00 0.00 C+0 HETATM 4 C UNK 0 2.540 1.572 -4.491 0.00 0.00 C+0 HETATM 5 O UNK 0 3.421 2.018 -5.221 0.00 0.00 O+0 HETATM 6 C UNK 0 2.241 0.096 -4.391 0.00 0.00 C+0 HETATM 7 C UNK 0 1.821 -0.306 -2.963 0.00 0.00 C+0 HETATM 8 C UNK 0 3.047 -0.164 -2.028 0.00 0.00 C+0 HETATM 9 C UNK 0 1.419 -1.797 -2.986 0.00 0.00 C+0 HETATM 10 C UNK 0 0.601 0.580 -2.514 0.00 0.00 C+0 HETATM 11 C UNK 0 0.216 0.317 -1.067 0.00 0.00 C+0 HETATM 12 C UNK 0 0.682 0.946 0.027 0.00 0.00 C+0 HETATM 13 C UNK 0 0.242 0.622 1.428 0.00 0.00 C+0 HETATM 14 C UNK 0 1.446 0.244 2.284 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.341 1.797 2.000 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.720 1.948 1.643 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.511 0.943 2.270 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.897 1.035 1.889 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.655 -0.172 2.464 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.256 -1.375 1.793 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.219 -2.085 2.475 0.00 0.00 C+0 HETATM 22 O UNK 0 -3.793 -2.752 3.608 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.843 -3.527 4.330 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.277 -4.643 3.457 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.294 -5.410 4.155 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.626 -4.021 2.223 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.175 -5.051 1.326 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.603 -3.103 1.488 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.886 -2.457 0.419 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.475 2.364 2.398 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.835 2.533 1.998 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.647 3.530 1.846 0.00 0.00 C+0 HETATM 33 O UNK 0 -4.115 4.756 2.430 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.161 3.335 2.139 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.418 4.386 1.501 0.00 0.00 O+0 HETATM 36 H UNK 0 -1.273 2.626 -2.396 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.253 3.985 -2.855 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.059 3.263 -1.261 0.00 0.00 H+0 HETATM 39 H UNK 0 1.771 3.553 -4.014 0.00 0.00 H+0 HETATM 40 H UNK 0 1.450 -0.132 -5.116 0.00 0.00 H+0 HETATM 41 H UNK 0 3.138 -0.458 -4.697 0.00 0.00 H+0 HETATM 42 H UNK 0 3.335 0.882 -1.879 0.00 0.00 H+0 HETATM 43 H UNK 0 3.917 -0.688 -2.442 0.00 0.00 H+0 HETATM 44 H UNK 0 2.859 -0.602 -1.042 0.00 0.00 H+0 HETATM 45 H UNK 0 0.554 -1.963 -3.637 0.00 0.00 H+0 HETATM 46 H UNK 0 1.162 -2.164 -1.987 0.00 0.00 H+0 HETATM 47 H UNK 0 2.240 -2.420 -3.362 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.270 0.254 -3.105 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.509 -0.487 -0.930 0.00 0.00 H+0 HETATM 50 H UNK 0 1.421 1.737 -0.073 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.467 -0.213 1.450 0.00 0.00 H+0 HETATM 52 H UNK 0 2.169 1.065 2.343 0.00 0.00 H+0 HETATM 53 H UNK 0 1.128 0.034 3.311 0.00 0.00 H+0 HETATM 54 H UNK 0 1.954 -0.643 1.891 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.817 1.893 0.551 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.963 0.978 0.794 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.507 -0.261 3.547 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.728 -0.062 2.278 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.443 -1.391 2.814 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.050 -2.880 4.724 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.347 -3.959 5.201 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.071 -5.330 3.140 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.746 -5.862 4.891 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.723 -3.464 2.505 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.682 -5.680 1.891 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.397 -3.694 1.016 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.477 -3.195 -0.077 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.453 2.392 3.495 0.00 0.00 H+0 HETATM 69 H UNK 0 -6.052 3.464 2.209 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.814 3.636 0.767 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.453 5.430 2.173 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.977 3.435 3.216 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.478 4.133 1.610 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 1 3 10 CONECT 3 4 2 39 CONECT 4 5 6 3 CONECT 5 4 CONECT 6 4 7 40 41 CONECT 7 8 6 10 9 CONECT 8 7 42 43 44 CONECT 9 7 45 46 47 CONECT 10 2 7 11 48 CONECT 11 12 10 49 CONECT 12 11 13 50 CONECT 13 12 14 51 15 CONECT 14 13 52 53 54 CONECT 15 13 16 CONECT 16 34 17 15 55 CONECT 17 18 16 CONECT 18 30 17 19 56 CONECT 19 20 18 57 58 CONECT 20 19 21 CONECT 21 28 22 20 59 CONECT 22 23 21 CONECT 23 24 22 60 61 CONECT 24 26 23 25 62 CONECT 25 24 63 CONECT 26 28 24 27 64 CONECT 27 26 65 CONECT 28 21 26 29 66 CONECT 29 28 67 CONECT 30 31 32 18 68 CONECT 31 30 69 CONECT 32 33 34 30 70 CONECT 33 32 71 CONECT 34 35 16 32 72 CONECT 35 34 73 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 3 CONECT 40 6 CONECT 41 6 CONECT 42 8 CONECT 43 8 CONECT 44 8 CONECT 45 9 CONECT 46 9 CONECT 47 9 CONECT 48 10 CONECT 49 11 CONECT 50 12 CONECT 51 13 CONECT 52 14 CONECT 53 14 CONECT 54 14 CONECT 55 16 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 21 CONECT 60 23 CONECT 61 23 CONECT 62 24 CONECT 63 25 CONECT 64 26 CONECT 65 27 CONECT 66 28 CONECT 67 29 CONECT 68 30 CONECT 69 31 CONECT 70 32 CONECT 71 33 CONECT 72 34 CONECT 73 35 MASTER 0 0 0 0 0 0 0 0 73 0 150 0 END SMILES for NP0025745 (Eriojaposide A)[H]O[C@@]1([H])C([H])([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]3([H])C(=C([H])C(=O)C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0025745 (Eriojaposide A)InChI=1S/C24H38O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-7,12,14-23,26-31H,8-10H2,1-4H3/b6-5+/t12-,14+,15+,16+,17-,18+,19-,20+,21+,22-,23+/m1/s1 3D Structure for NP0025745 (Eriojaposide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C24H38O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 502.5570 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 502.24141 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4R)-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4R)-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])C([H])([H])O[C@]([H])(OC([H])([H])[C@]2([H])O[C@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]3([H])C(=C([H])C(=O)C([H])([H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H38O11/c1-11-7-13(25)8-24(3,4)14(11)6-5-12(2)34-23-21(31)19(29)18(28)16(35-23)10-33-22-20(30)17(27)15(26)9-32-22/h5-7,12,14-23,26-31H,8-10H2,1-4H3/b6-5+/t12-,14+,15+,16+,17-,18+,19-,20+,21+,22-,23+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FFYPJOJFUJFYAT-OXSRBEHXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|