Showing NP-Card for chaetoviridin D (NP0035961)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 19:15:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:07:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035961 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | chaetoviridin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | chaetoviridin D is found in Chaetomium globosum. chaetoviridin D was first documented in 2011 (Borges, W. S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035961 (chaetoviridin D)Mrv1652306202121153D 61 63 0 0 0 0 999 V2000 -3.5071 -5.4389 -3.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 -3.9880 -3.6248 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2683 -3.6804 -4.9076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -2.9454 -2.5796 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9804 -1.5865 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 -2.8180 -2.4689 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2484 -2.4118 -3.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -4.0770 -2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.8801 -1.3770 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1625 -4.5205 -2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -4.6291 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 -5.7034 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -4.0583 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 -5.1400 2.5216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -2.8019 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -2.2467 2.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2198 -1.0018 2.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -0.4064 3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 0.8335 3.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 1.4964 4.6294 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1463 2.3799 5.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 0.5611 5.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0259 -0.2279 4.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 1.3492 6.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -0.2004 1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -0.6947 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -1.9170 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -2.3706 -1.2204 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2479 -1.8304 -1.4340 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0494 -1.7863 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 -2.7278 0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -0.5316 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 -6.1060 -3.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -5.6856 -3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 -5.6742 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -3.9022 -3.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 -4.3417 -5.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -3.2753 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -0.8310 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 -1.2045 -3.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 -1.6760 -2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 -2.8608 -4.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -4.0983 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -5.5965 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -4.3863 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -2.8415 3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -1.0347 4.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 1.4695 2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 2.1763 4.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 3.0100 6.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 1.7728 5.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 3.0495 4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -0.1282 6.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 0.4486 4.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 -0.9029 4.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -0.8281 5.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 0.7392 7.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 0.0449 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -2.0167 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -0.8145 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 -0.6301 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 28 9 1 0 0 0 0 11 12 2 0 0 0 0 15 27 1 0 0 0 0 20 21 1 0 0 0 0 9 10 1 6 0 0 0 11 9 1 0 0 0 0 13 14 1 0 0 0 0 26 27 2 0 0 0 0 11 13 1 0 0 0 0 9 8 1 0 0 0 0 8 6 1 0 0 0 0 6 29 1 0 0 0 0 29 28 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 15 13 2 0 0 0 0 28 59 1 6 0 0 0 17 18 1 0 0 0 0 29 60 1 6 0 0 0 15 16 1 0 0 0 0 30 32 1 0 0 0 0 18 19 2 0 0 0 0 6 7 1 6 0 0 0 26 25 1 0 0 0 0 6 4 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 25 17 1 0 0 0 0 4 2 1 0 0 0 0 20 22 1 0 0 0 0 2 1 1 0 0 0 0 17 16 2 0 0 0 0 2 3 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 6 0 0 0 22 53 1 1 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 26 58 1 0 0 0 0 32 61 1 0 0 0 0 7 42 1 0 0 0 0 4 38 1 1 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 2 36 1 6 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 37 1 0 0 0 0 24 57 1 0 0 0 0 M END 3D MOL for NP0035961 (chaetoviridin D)RDKit 3D 61 63 0 0 0 0 0 0 0 0999 V2000 -3.5071 -5.4389 -3.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 -3.9880 -3.6248 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2683 -3.6804 -4.9076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -2.9454 -2.5796 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9804 -1.5865 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 -2.8180 -2.4689 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2484 -2.4118 -3.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -4.0770 -2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.8801 -1.3770 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1625 -4.5205 -2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -4.6291 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 -5.7034 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -4.0583 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 -5.1400 2.5216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -2.8019 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -2.2467 2.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2198 -1.0018 2.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -0.4064 3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 0.8335 3.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 1.4964 4.6294 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1463 2.3799 5.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 0.5611 5.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0259 -0.2279 4.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 1.3492 6.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -0.2004 1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -0.6947 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -1.9170 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -2.3706 -1.2204 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2479 -1.8304 -1.4340 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0494 -1.7863 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 -2.7278 0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -0.5316 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 -6.1060 -3.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -5.6856 -3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 -5.6742 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -3.9022 -3.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 -4.3417 -5.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -3.2753 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -0.8310 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 -1.2045 -3.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 -1.6760 -2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 -2.8608 -4.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -4.0983 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -5.5965 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -4.3863 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -2.8415 3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -1.0347 4.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 1.4695 2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 2.1763 4.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 3.0100 6.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 1.7728 5.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 3.0495 4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -0.1282 6.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 0.4486 4.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 -0.9029 4.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -0.8281 5.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 0.7392 7.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 0.0449 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -2.0167 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -0.8145 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 -0.6301 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 28 9 1 0 11 12 2 0 15 27 1 0 20 21 1 0 9 10 1 6 11 9 1 0 13 14 1 0 26 27 2 0 11 13 1 0 9 8 1 0 8 6 1 0 6 29 1 0 29 28 1 0 27 28 1 0 29 30 1 0 30 31 2 0 15 13 2 0 28 59 1 6 17 18 1 0 29 60 1 6 15 16 1 0 30 32 1 0 18 19 2 0 6 7 1 6 26 25 1 0 6 4 1 0 19 20 1 0 4 5 1 0 25 17 1 0 4 2 1 0 20 22 1 0 2 1 1 0 17 16 2 0 2 3 1 0 22 23 1 0 22 24 1 0 16 46 1 0 18 47 1 0 19 48 1 0 20 49 1 6 22 53 1 1 23 54 1 0 23 55 1 0 23 56 1 0 21 50 1 0 21 51 1 0 21 52 1 0 10 43 1 0 10 44 1 0 10 45 1 0 26 58 1 0 32 61 1 0 7 42 1 0 4 38 1 1 5 39 1 0 5 40 1 0 5 41 1 0 2 36 1 6 1 33 1 0 1 34 1 0 1 35 1 0 3 37 1 0 24 57 1 0 M END 3D SDF for NP0035961 (chaetoviridin D)Mrv1652306202121153D 61 63 0 0 0 0 999 V2000 -3.5071 -5.4389 -3.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 -3.9880 -3.6248 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2683 -3.6804 -4.9076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -2.9454 -2.5796 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9804 -1.5865 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 -2.8180 -2.4689 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2484 -2.4118 -3.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -4.0770 -2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.8801 -1.3770 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1625 -4.5205 -2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -4.6291 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 -5.7034 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -4.0583 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 -5.1400 2.5216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -2.8019 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -2.2467 2.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2198 -1.0018 2.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -0.4064 3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 0.8335 3.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 1.4964 4.6294 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1463 2.3799 5.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 0.5611 5.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0259 -0.2279 4.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 1.3492 6.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -0.2004 1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -0.6947 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -1.9170 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -2.3706 -1.2204 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2479 -1.8304 -1.4340 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0494 -1.7863 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 -2.7278 0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -0.5316 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 -6.1060 -3.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -5.6856 -3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 -5.6742 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -3.9022 -3.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 -4.3417 -5.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -3.2753 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -0.8310 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 -1.2045 -3.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 -1.6760 -2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 -2.8608 -4.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -4.0983 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -5.5965 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -4.3863 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -2.8415 3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -1.0347 4.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 1.4695 2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 2.1763 4.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 3.0100 6.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 1.7728 5.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 3.0495 4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -0.1282 6.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 0.4486 4.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 -0.9029 4.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -0.8281 5.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 0.7392 7.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 0.0449 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -2.0167 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -0.8145 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 -0.6301 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 28 9 1 0 0 0 0 11 12 2 0 0 0 0 15 27 1 0 0 0 0 20 21 1 0 0 0 0 9 10 1 6 0 0 0 11 9 1 0 0 0 0 13 14 1 0 0 0 0 26 27 2 0 0 0 0 11 13 1 0 0 0 0 9 8 1 0 0 0 0 8 6 1 0 0 0 0 6 29 1 0 0 0 0 29 28 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 15 13 2 0 0 0 0 28 59 1 6 0 0 0 17 18 1 0 0 0 0 29 60 1 6 0 0 0 15 16 1 0 0 0 0 30 32 1 0 0 0 0 18 19 2 0 0 0 0 6 7 1 6 0 0 0 26 25 1 0 0 0 0 6 4 1 0 0 0 0 19 20 1 0 0 0 0 4 5 1 0 0 0 0 25 17 1 0 0 0 0 4 2 1 0 0 0 0 20 22 1 0 0 0 0 2 1 1 0 0 0 0 17 16 2 0 0 0 0 2 3 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 16 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 6 0 0 0 22 53 1 1 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 26 58 1 0 0 0 0 32 61 1 0 0 0 0 7 42 1 0 0 0 0 4 38 1 1 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 2 36 1 6 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 3 37 1 0 0 0 0 24 57 1 0 0 0 0 M END > <DATABASE_ID> NP0035961 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]1([H])[C@@]2([H])C3=C([H])OC(\C([H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C([H])C3=C(Cl)C(=O)[C@]2(O[C@@]1(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C23H29ClO8/c1-10(12(3)25)6-7-14-8-15-16(9-31-14)17-18(21(28)29)23(30,11(2)13(4)26)32-22(17,5)20(27)19(15)24/h6-13,17-18,25-26,30H,1-5H3,(H,28,29)/b7-6+/t10-,11+,12-,13+,17-,18-,22+,23+/m1/s1 > <INCHI_KEY> XRAUZMCPLQFGLF-GOWFEXQQSA-N > <FORMULA> C23H29ClO8 > <MOLECULAR_WEIGHT> 468.93 > <EXACT_MASS> 468.1550956 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 61 > <JCHEM_AVERAGE_POLARIZABILITY> 48.15329384113265 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (6aS,8S,9S,9aS)-5-chloro-8-hydroxy-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-8-[(2S,3S)-3-hydroxybutan-2-yl]-6a-methyl-6-oxo-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-9-carboxylic acid > <ALOGPS_LOGP> 2.46 > <JCHEM_LOGP> 1.4573492636666674 > <ALOGPS_LOGS> -3.54 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.55227994097156 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.109767798782849 > <JCHEM_PKA_STRONGEST_BASIC> -1.3676491012887904 > <JCHEM_POLAR_SURFACE_AREA> 133.51999999999998 > <JCHEM_REFRACTIVITY> 119.8635 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.34e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (6aS,8S,9S,9aS)-5-chloro-8-hydroxy-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-8-[(2S,3S)-3-hydroxybutan-2-yl]-6a-methyl-6-oxo-9H,9aH-furo[2,3-h]isochromene-9-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035961 (chaetoviridin D)RDKit 3D 61 63 0 0 0 0 0 0 0 0999 V2000 -3.5071 -5.4389 -3.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 -3.9880 -3.6248 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2683 -3.6804 -4.9076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 -2.9454 -2.5796 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9804 -1.5865 -2.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 -2.8180 -2.4689 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2484 -2.4118 -3.7285 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -4.0770 -2.1542 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -3.8801 -1.3770 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1625 -4.5205 -2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -4.6291 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 -5.7034 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5315 -4.0583 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 -5.1400 2.5216 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 -2.8019 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7096 -2.2467 2.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2198 -1.0018 2.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -0.4064 3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4279 0.8335 3.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1496 1.4964 4.6294 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1463 2.3799 5.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 0.5611 5.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0259 -0.2279 4.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 1.3492 6.6322 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -0.2004 1.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -0.6947 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 -1.9170 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -2.3706 -1.2204 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2479 -1.8304 -1.4340 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0494 -1.7863 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3628 -2.7278 0.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -0.5316 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0814 -6.1060 -3.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -5.6856 -3.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7676 -5.6742 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 -3.9022 -3.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 -4.3417 -5.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -3.2753 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7572 -0.8310 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6338 -1.2045 -3.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 -1.6760 -2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7952 -2.8608 -4.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -4.0983 -3.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9981 -5.5965 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -4.3863 -1.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -2.8415 3.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9857 -1.0347 4.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 1.4695 2.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 2.1763 4.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 3.0100 6.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 1.7728 5.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 3.0495 4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -0.1282 6.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7553 0.4486 4.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6429 -0.9029 4.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -0.8281 5.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 0.7392 7.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 0.0449 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7617 -2.0167 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2032 -0.8145 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 -0.6301 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 28 9 1 0 11 12 2 0 15 27 1 0 20 21 1 0 9 10 1 6 11 9 1 0 13 14 1 0 26 27 2 0 11 13 1 0 9 8 1 0 8 6 1 0 6 29 1 0 29 28 1 0 27 28 1 0 29 30 1 0 30 31 2 0 15 13 2 0 28 59 1 6 17 18 1 0 29 60 1 6 15 16 1 0 30 32 1 0 18 19 2 0 6 7 1 6 26 25 1 0 6 4 1 0 19 20 1 0 4 5 1 0 25 17 1 0 4 2 1 0 20 22 1 0 2 1 1 0 17 16 2 0 2 3 1 0 22 23 1 0 22 24 1 0 16 46 1 0 18 47 1 0 19 48 1 0 20 49 1 6 22 53 1 1 23 54 1 0 23 55 1 0 23 56 1 0 21 50 1 0 21 51 1 0 21 52 1 0 10 43 1 0 10 44 1 0 10 45 1 0 26 58 1 0 32 61 1 0 7 42 1 0 4 38 1 1 5 39 1 0 5 40 1 0 5 41 1 0 2 36 1 6 1 33 1 0 1 34 1 0 1 35 1 0 3 37 1 0 24 57 1 0 M END PDB for NP0035961 (chaetoviridin D)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -3.507 -5.439 -3.281 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.824 -3.988 -3.625 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.268 -3.680 -4.908 0.00 0.00 O+0 HETATM 4 C UNK 0 -3.341 -2.945 -2.580 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.980 -1.587 -2.921 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.796 -2.818 -2.469 0.00 0.00 C+0 HETATM 7 O UNK 0 -1.248 -2.412 -3.728 0.00 0.00 O+0 HETATM 8 O UNK 0 -1.199 -4.077 -2.154 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.004 -3.880 -1.377 0.00 0.00 C+0 HETATM 10 C UNK 0 1.163 -4.521 -2.134 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.148 -4.629 -0.044 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.752 -5.703 0.026 0.00 0.00 O+0 HETATM 13 C UNK 0 0.532 -4.058 1.164 0.00 0.00 C+0 HETATM 14 Cl UNK 0 0.634 -5.140 2.522 0.00 0.00 Cl+0 HETATM 15 C UNK 0 1.027 -2.802 1.176 0.00 0.00 C+0 HETATM 16 C UNK 0 1.710 -2.247 2.353 0.00 0.00 C+0 HETATM 17 C UNK 0 2.220 -1.002 2.313 0.00 0.00 C+0 HETATM 18 C UNK 0 2.909 -0.406 3.444 0.00 0.00 C+0 HETATM 19 C UNK 0 3.428 0.834 3.471 0.00 0.00 C+0 HETATM 20 C UNK 0 4.150 1.496 4.629 0.00 0.00 C+0 HETATM 21 C UNK 0 3.146 2.380 5.384 0.00 0.00 C+0 HETATM 22 C UNK 0 4.914 0.561 5.602 0.00 0.00 C+0 HETATM 23 C UNK 0 6.026 -0.228 4.913 0.00 0.00 C+0 HETATM 24 O UNK 0 5.520 1.349 6.632 0.00 0.00 O+0 HETATM 25 O UNK 0 2.122 -0.200 1.180 0.00 0.00 O+0 HETATM 26 C UNK 0 1.450 -0.695 0.082 0.00 0.00 C+0 HETATM 27 C UNK 0 0.893 -1.917 0.013 0.00 0.00 C+0 HETATM 28 C UNK 0 0.169 -2.371 -1.220 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.248 -1.830 -1.434 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.049 -1.786 -0.161 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.363 -2.728 0.545 0.00 0.00 O+0 HETATM 32 O UNK 0 -2.388 -0.532 0.194 0.00 0.00 O+0 HETATM 33 H UNK 0 -4.081 -6.106 -3.934 0.00 0.00 H+0 HETATM 34 H UNK 0 -2.457 -5.686 -3.462 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.768 -5.674 -2.245 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.914 -3.902 -3.719 0.00 0.00 H+0 HETATM 37 H UNK 0 -3.618 -4.342 -5.534 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.742 -3.275 -1.614 0.00 0.00 H+0 HETATM 39 H UNK 0 -3.757 -0.831 -2.163 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.634 -1.204 -3.886 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.071 -1.676 -2.969 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.795 -2.861 -4.410 0.00 0.00 H+0 HETATM 43 H UNK 0 1.257 -4.098 -3.141 0.00 0.00 H+0 HETATM 44 H UNK 0 0.998 -5.596 -2.266 0.00 0.00 H+0 HETATM 45 H UNK 0 2.113 -4.386 -1.607 0.00 0.00 H+0 HETATM 46 H UNK 0 1.803 -2.841 3.255 0.00 0.00 H+0 HETATM 47 H UNK 0 2.986 -1.035 4.328 0.00 0.00 H+0 HETATM 48 H UNK 0 3.325 1.470 2.591 0.00 0.00 H+0 HETATM 49 H UNK 0 4.894 2.176 4.191 0.00 0.00 H+0 HETATM 50 H UNK 0 3.650 3.010 6.125 0.00 0.00 H+0 HETATM 51 H UNK 0 2.400 1.773 5.908 0.00 0.00 H+0 HETATM 52 H UNK 0 2.615 3.050 4.698 0.00 0.00 H+0 HETATM 53 H UNK 0 4.219 -0.128 6.094 0.00 0.00 H+0 HETATM 54 H UNK 0 6.755 0.449 4.454 0.00 0.00 H+0 HETATM 55 H UNK 0 5.643 -0.903 4.144 0.00 0.00 H+0 HETATM 56 H UNK 0 6.577 -0.828 5.646 0.00 0.00 H+0 HETATM 57 H UNK 0 5.964 0.739 7.246 0.00 0.00 H+0 HETATM 58 H UNK 0 1.428 0.045 -0.708 0.00 0.00 H+0 HETATM 59 H UNK 0 0.762 -2.017 -2.080 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.203 -0.815 -1.849 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.863 -0.630 1.047 0.00 0.00 H+0 CONECT 1 2 33 34 35 CONECT 2 4 1 3 36 CONECT 3 2 37 CONECT 4 6 5 2 38 CONECT 5 4 39 40 41 CONECT 6 8 29 7 4 CONECT 7 6 42 CONECT 8 9 6 CONECT 9 28 10 11 8 CONECT 10 9 43 44 45 CONECT 11 12 9 13 CONECT 12 11 CONECT 13 14 11 15 CONECT 14 13 CONECT 15 27 13 16 CONECT 16 15 17 46 CONECT 17 18 25 16 CONECT 18 17 19 47 CONECT 19 18 20 48 CONECT 20 21 19 22 49 CONECT 21 20 50 51 52 CONECT 22 20 23 24 53 CONECT 23 22 54 55 56 CONECT 24 22 57 CONECT 25 26 17 CONECT 26 27 25 58 CONECT 27 15 26 28 CONECT 28 9 29 27 59 CONECT 29 6 28 30 60 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 61 CONECT 33 1 CONECT 34 1 CONECT 35 1 CONECT 36 2 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 5 CONECT 42 7 CONECT 43 10 CONECT 44 10 CONECT 45 10 CONECT 46 16 CONECT 47 18 CONECT 48 19 CONECT 49 20 CONECT 50 21 CONECT 51 21 CONECT 52 21 CONECT 53 22 CONECT 54 23 CONECT 55 23 CONECT 56 23 CONECT 57 24 CONECT 58 26 CONECT 59 28 CONECT 60 29 CONECT 61 32 MASTER 0 0 0 0 0 0 0 0 61 0 126 0 END SMILES for NP0035961 (chaetoviridin D)[H]OC(=O)[C@@]1([H])[C@@]2([H])C3=C([H])OC(\C([H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C([H])C3=C(Cl)C(=O)[C@]2(O[C@@]1(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0035961 (chaetoviridin D)InChI=1S/C23H29ClO8/c1-10(12(3)25)6-7-14-8-15-16(9-31-14)17-18(21(28)29)23(30,11(2)13(4)26)32-22(17,5)20(27)19(15)24/h6-13,17-18,25-26,30H,1-5H3,(H,28,29)/b7-6+/t10-,11+,12-,13+,17-,18-,22+,23+/m1/s1 3D Structure for NP0035961 (chaetoviridin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C23H29ClO8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 468.9300 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 468.15510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (6aS,8S,9S,9aS)-5-chloro-8-hydroxy-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-8-[(2S,3S)-3-hydroxybutan-2-yl]-6a-methyl-6-oxo-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-9-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (6aS,8S,9S,9aS)-5-chloro-8-hydroxy-3-[(1E,3R,4R)-4-hydroxy-3-methylpent-1-en-1-yl]-8-[(2S,3S)-3-hydroxybutan-2-yl]-6a-methyl-6-oxo-9H,9aH-furo[2,3-h]isochromene-9-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@@]1([H])[C@@]2([H])C3=C([H])OC(\C([H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])=C([H])C3=C(Cl)C(=O)[C@]2(O[C@@]1(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H29ClO8/c1-10(12(3)25)6-7-14-8-15-16(9-31-14)17-18(21(28)29)23(30,11(2)13(4)26)32-22(17,5)20(27)19(15)24/h6-13,17-18,25-26,30H,1-5H3,(H,28,29)/b7-6+/t10-,11+,12-,13+,17-,18-,22+,23+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XRAUZMCPLQFGLF-GOWFEXQQSA-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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