Showing NP-Card for caseabalansin E (NP0043602)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:57:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043602 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | caseabalansin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | caseabalansin E is found in Casearia balansae. It was first documented in 2013 (Wang, B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043602 (caseabalansin E)Mrv1652306212102573D 75 77 0 0 0 0 999 V2000 0.1341 3.8932 4.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 4.1278 3.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 3.1370 3.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 3.5405 2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 1.6606 3.3918 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9038 1.2669 2.2443 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3035 -0.1956 2.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4918 -1.1582 2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -0.2962 3.4358 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0537 -1.7106 3.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 0.4314 3.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6911 0.0130 1.7768 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9124 0.7488 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 0.1417 2.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 0.2622 0.5795 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3612 -0.1945 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 -1.2970 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -2.2491 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1622 -2.0292 -1.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 -3.0599 -1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 -4.1497 -1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -2.6657 -2.8739 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8346 -1.3579 -2.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 -3.8029 -3.0387 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1035 -4.0482 -1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5277 -1.9973 0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3484 -0.4814 0.8408 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2355 0.9206 -1.2223 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1086 1.0064 -2.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 1.9902 -3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 2.1091 -0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 1.7626 0.2004 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4558 2.0832 -0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 2.8994 4.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 4.7213 4.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 5.1686 3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 4.5863 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 2.8307 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 1.3985 4.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 1.0784 3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 1.9939 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 1.3996 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -1.0390 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 -2.2102 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -0.9783 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 0.2163 4.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -2.2000 4.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -1.6609 4.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -2.3574 3.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 0.2726 3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 1.5157 3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -1.0556 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9104 0.7721 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 0.0587 3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 -0.8454 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -1.4881 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -3.2725 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -2.5080 -3.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -1.1257 -3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 -0.5196 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 -1.3996 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -4.7355 -3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 -3.5751 -3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -4.2499 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7556 -3.1917 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7474 -4.9149 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 -2.4461 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 -2.5331 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -0.1293 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2815 0.7556 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 1.9841 -4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 1.7597 -2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 2.9873 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 2.4218 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 1.5867 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 12 11 1 0 0 0 0 5 3 1 0 0 0 0 17 18 1 0 0 0 0 3 2 1 0 0 0 0 18 26 1 0 0 0 0 2 1 2 3 0 0 0 26 27 1 0 0 0 0 3 4 2 3 0 0 0 15 16 1 0 0 0 0 27 69 1 6 0 0 0 16 17 2 0 0 0 0 9 10 1 0 0 0 0 11 9 1 0 0 0 0 28 29 1 0 0 0 0 12 13 1 0 0 0 0 29 30 1 0 0 0 0 9 7 1 0 0 0 0 18 19 1 0 0 0 0 16 28 1 0 0 0 0 19 20 1 0 0 0 0 7 27 1 0 0 0 0 20 22 1 0 0 0 0 15 32 1 6 0 0 0 20 21 2 0 0 0 0 32 33 1 0 0 0 0 28 31 1 0 0 0 0 7 8 1 1 0 0 0 32 31 1 0 0 0 0 22 24 1 0 0 0 0 27 15 1 0 0 0 0 24 25 1 0 0 0 0 7 6 1 0 0 0 0 22 23 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 12 52 1 1 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 9 46 1 1 0 0 0 17 56 1 0 0 0 0 18 57 1 1 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 28 70 1 6 0 0 0 32 74 1 1 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 2 36 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 22 58 1 6 0 0 0 33 75 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 M END 3D MOL for NP0043602 (caseabalansin E)RDKit 3D 75 77 0 0 0 0 0 0 0 0999 V2000 0.1341 3.8932 4.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 4.1278 3.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 3.1370 3.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 3.5405 2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 1.6606 3.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 1.2669 2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 -0.1956 2.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4918 -1.1582 2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -0.2962 3.4358 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0537 -1.7106 3.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 0.4314 3.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 0.0130 1.7768 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9124 0.7488 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 0.1417 2.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 0.2622 0.5795 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3612 -0.1945 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 -1.2970 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -2.2491 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1622 -2.0292 -1.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 -3.0599 -1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 -4.1497 -1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -2.6657 -2.8739 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8346 -1.3579 -2.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 -3.8029 -3.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 -4.0482 -1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5277 -1.9973 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 -0.4814 0.8408 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2355 0.9206 -1.2223 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1086 1.0064 -2.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 1.9902 -3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 2.1091 -0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 1.7626 0.2004 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4558 2.0832 -0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 2.8994 4.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 4.7213 4.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 5.1686 3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 4.5863 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 2.8307 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 1.3985 4.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 1.0784 3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 1.9939 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 1.3996 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -1.0390 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 -2.2102 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -0.9783 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 0.2163 4.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -2.2000 4.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -1.6609 4.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -2.3574 3.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 0.2726 3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 1.5157 3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -1.0556 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9104 0.7721 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 0.0587 3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 -0.8454 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -1.4881 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -3.2725 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -2.5080 -3.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -1.1257 -3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 -0.5196 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 -1.3996 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -4.7355 -3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 -3.5751 -3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -4.2499 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7556 -3.1917 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7474 -4.9149 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 -2.4461 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 -2.5331 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -0.1293 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2815 0.7556 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 1.9841 -4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 1.7597 -2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 2.9873 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 2.4218 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 1.5867 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 12 11 1 0 5 3 1 0 17 18 1 0 3 2 1 0 18 26 1 0 2 1 2 3 26 27 1 0 3 4 2 3 15 16 1 0 27 69 1 6 16 17 2 0 9 10 1 0 11 9 1 0 28 29 1 0 12 13 1 0 29 30 1 0 9 7 1 0 18 19 1 0 16 28 1 0 19 20 1 0 7 27 1 0 20 22 1 0 15 32 1 6 20 21 2 0 32 33 1 0 28 31 1 0 7 8 1 1 32 31 1 0 22 24 1 0 27 15 1 0 24 25 1 0 7 6 1 0 22 23 1 0 12 15 1 0 13 14 1 0 12 52 1 1 11 50 1 0 11 51 1 0 9 46 1 1 17 56 1 0 18 57 1 1 26 67 1 0 26 68 1 0 28 70 1 6 32 74 1 1 6 41 1 0 6 42 1 0 5 39 1 0 5 40 1 0 2 36 1 0 1 34 1 0 1 35 1 0 4 37 1 0 4 38 1 0 10 47 1 0 10 48 1 0 10 49 1 0 30 71 1 0 30 72 1 0 30 73 1 0 22 58 1 6 33 75 1 0 8 43 1 0 8 44 1 0 8 45 1 0 24 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 25 66 1 0 23 59 1 0 23 60 1 0 23 61 1 0 14 53 1 0 14 54 1 0 14 55 1 0 M END 3D SDF for NP0043602 (caseabalansin E)Mrv1652306212102573D 75 77 0 0 0 0 999 V2000 0.1341 3.8932 4.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 4.1278 3.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 3.1370 3.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 3.5405 2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 1.6606 3.3918 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9038 1.2669 2.2443 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3035 -0.1956 2.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4918 -1.1582 2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -0.2962 3.4358 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0537 -1.7106 3.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 0.4314 3.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6911 0.0130 1.7768 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9124 0.7488 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 0.1417 2.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 0.2622 0.5795 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3612 -0.1945 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 -1.2970 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -2.2491 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1622 -2.0292 -1.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 -3.0599 -1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 -4.1497 -1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -2.6657 -2.8739 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8346 -1.3579 -2.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 -3.8029 -3.0387 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1035 -4.0482 -1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5277 -1.9973 0.5108 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3484 -0.4814 0.8408 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2355 0.9206 -1.2223 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1086 1.0064 -2.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 1.9902 -3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 2.1091 -0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 1.7626 0.2004 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4558 2.0832 -0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 2.8994 4.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 4.7213 4.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 5.1686 3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 4.5863 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 2.8307 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 1.3985 4.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 1.0784 3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 1.9939 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 1.3996 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -1.0390 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 -2.2102 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -0.9783 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 0.2163 4.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -2.2000 4.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -1.6609 4.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -2.3574 3.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 0.2726 3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 1.5157 3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -1.0556 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9104 0.7721 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 0.0587 3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 -0.8454 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -1.4881 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -3.2725 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -2.5080 -3.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -1.1257 -3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 -0.5196 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 -1.3996 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -4.7355 -3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 -3.5751 -3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -4.2499 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7556 -3.1917 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7474 -4.9149 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 -2.4461 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 -2.5331 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -0.1293 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2815 0.7556 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 1.9841 -4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 1.7597 -2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 2.9873 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 2.4218 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 1.5867 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 12 11 1 0 0 0 0 5 3 1 0 0 0 0 17 18 1 0 0 0 0 3 2 1 0 0 0 0 18 26 1 0 0 0 0 2 1 2 3 0 0 0 26 27 1 0 0 0 0 3 4 2 3 0 0 0 15 16 1 0 0 0 0 27 69 1 6 0 0 0 16 17 2 0 0 0 0 9 10 1 0 0 0 0 11 9 1 0 0 0 0 28 29 1 0 0 0 0 12 13 1 0 0 0 0 29 30 1 0 0 0 0 9 7 1 0 0 0 0 18 19 1 0 0 0 0 16 28 1 0 0 0 0 19 20 1 0 0 0 0 7 27 1 0 0 0 0 20 22 1 0 0 0 0 15 32 1 6 0 0 0 20 21 2 0 0 0 0 32 33 1 0 0 0 0 28 31 1 0 0 0 0 7 8 1 1 0 0 0 32 31 1 0 0 0 0 22 24 1 0 0 0 0 27 15 1 0 0 0 0 24 25 1 0 0 0 0 7 6 1 0 0 0 0 22 23 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 12 52 1 1 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 9 46 1 1 0 0 0 17 56 1 0 0 0 0 18 57 1 1 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 28 70 1 6 0 0 0 32 74 1 1 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 2 36 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 22 58 1 6 0 0 0 33 75 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 M END > <DATABASE_ID> NP0043602 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])O[C@@]([H])(OC([H])([H])[H])C2=C([H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]3([H])[C@@]12[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H42O6/c1-9-16(3)11-12-26(6)18(5)13-22(30-7)27-20(24(31-8)33-25(27)29)14-19(15-21(26)27)32-23(28)17(4)10-2/h9,14,17-19,21-22,24-25,29H,1,3,10-13,15H2,2,4-8H3/t17-,18+,19+,21+,22+,24+,25-,26-,27-/m0/s1 > <INCHI_KEY> MMFMSRQVRZJFCQ-FGPBKKKKSA-N > <FORMULA> C27H42O6 > <MOLECULAR_WEIGHT> 462.627 > <EXACT_MASS> 462.298139072 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 52.12958092997985 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3R,5S,6aR,7S,8R,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl (2S)-2-methylbutanoate > <ALOGPS_LOGP> 4.25 > <JCHEM_LOGP> 4.961654066333334 > <ALOGPS_LOGS> -5.08 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.732236743086604 > <JCHEM_PKA_STRONGEST_BASIC> -3.8229969416794645 > <JCHEM_POLAR_SURFACE_AREA> 74.22000000000001 > <JCHEM_REFRACTIVITY> 127.90959999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.81e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3R,5S,6aR,7S,8R,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl (2S)-2-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043602 (caseabalansin E)RDKit 3D 75 77 0 0 0 0 0 0 0 0999 V2000 0.1341 3.8932 4.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 4.1278 3.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2097 3.1370 3.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 3.5405 2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 1.6606 3.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 1.2669 2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 -0.1956 2.2719 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4918 -1.1582 2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -0.2962 3.4358 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0537 -1.7106 3.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0586 0.4314 3.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6911 0.0130 1.7768 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9124 0.7488 1.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 0.1417 2.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 0.2622 0.5795 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3612 -0.1945 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 -1.2970 -1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9539 -2.2491 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1622 -2.0292 -1.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 -3.0599 -1.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 -4.1497 -1.4046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -2.6657 -2.8739 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8346 -1.3579 -2.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 -3.8029 -3.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 -4.0482 -1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5277 -1.9973 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 -0.4814 0.8408 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2355 0.9206 -1.2223 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1086 1.0064 -2.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 1.9902 -3.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 2.1091 -0.5969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 1.7626 0.2004 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4558 2.0832 -0.5524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2727 2.8994 4.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 4.7213 4.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 5.1686 3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 4.5863 2.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 2.8307 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 1.3985 4.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 1.0784 3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 1.9939 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 1.3996 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -1.0390 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 -2.2102 2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -0.9783 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 0.2163 4.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -2.2000 4.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -1.6609 4.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 -2.3574 3.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 0.2726 3.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8986 1.5157 3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -1.0556 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9104 0.7721 2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 0.0587 3.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 -0.8454 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -1.4881 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3331 -3.2725 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 -2.5080 -3.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -1.1257 -3.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 -0.5196 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 -1.3996 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -4.7355 -3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 -3.5751 -3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -4.2499 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7556 -3.1917 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7474 -4.9149 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 -2.4461 1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 -2.5331 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -0.1293 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2815 0.7556 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 1.9841 -4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 1.7597 -2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 2.9873 -2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6304 2.4218 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 1.5867 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 12 11 1 0 5 3 1 0 17 18 1 0 3 2 1 0 18 26 1 0 2 1 2 3 26 27 1 0 3 4 2 3 15 16 1 0 27 69 1 6 16 17 2 0 9 10 1 0 11 9 1 0 28 29 1 0 12 13 1 0 29 30 1 0 9 7 1 0 18 19 1 0 16 28 1 0 19 20 1 0 7 27 1 0 20 22 1 0 15 32 1 6 20 21 2 0 32 33 1 0 28 31 1 0 7 8 1 1 32 31 1 0 22 24 1 0 27 15 1 0 24 25 1 0 7 6 1 0 22 23 1 0 12 15 1 0 13 14 1 0 12 52 1 1 11 50 1 0 11 51 1 0 9 46 1 1 17 56 1 0 18 57 1 1 26 67 1 0 26 68 1 0 28 70 1 6 32 74 1 1 6 41 1 0 6 42 1 0 5 39 1 0 5 40 1 0 2 36 1 0 1 34 1 0 1 35 1 0 4 37 1 0 4 38 1 0 10 47 1 0 10 48 1 0 10 49 1 0 30 71 1 0 30 72 1 0 30 73 1 0 22 58 1 6 33 75 1 0 8 43 1 0 8 44 1 0 8 45 1 0 24 62 1 0 24 63 1 0 25 64 1 0 25 65 1 0 25 66 1 0 23 59 1 0 23 60 1 0 23 61 1 0 14 53 1 0 14 54 1 0 14 55 1 0 M END PDB for NP0043602 (caseabalansin E)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 0.134 3.893 4.532 0.00 0.00 C+0 HETATM 2 C UNK 0 1.304 4.128 3.925 0.00 0.00 C+0 HETATM 3 C UNK 0 2.210 3.137 3.361 0.00 0.00 C+0 HETATM 4 C UNK 0 3.376 3.541 2.828 0.00 0.00 C+0 HETATM 5 C UNK 0 1.858 1.661 3.392 0.00 0.00 C+0 HETATM 6 C UNK 0 0.904 1.267 2.244 0.00 0.00 C+0 HETATM 7 C UNK 0 0.304 -0.196 2.272 0.00 0.00 C+0 HETATM 8 C UNK 0 1.492 -1.158 2.529 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.747 -0.296 3.436 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.054 -1.711 3.954 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.059 0.431 3.110 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.691 0.013 1.777 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.912 0.749 1.612 0.00 0.00 O+0 HETATM 14 C UNK 0 -5.037 0.142 2.237 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.714 0.262 0.580 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.361 -0.195 -0.718 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.011 -1.297 -1.400 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.954 -2.249 -0.946 0.00 0.00 C+0 HETATM 19 O UNK 0 0.162 -2.029 -1.825 0.00 0.00 O+0 HETATM 20 C UNK 0 1.044 -3.060 -1.945 0.00 0.00 C+0 HETATM 21 O UNK 0 0.915 -4.150 -1.405 0.00 0.00 O+0 HETATM 22 C UNK 0 2.185 -2.666 -2.874 0.00 0.00 C+0 HETATM 23 C UNK 0 2.835 -1.358 -2.422 0.00 0.00 C+0 HETATM 24 C UNK 0 3.211 -3.803 -3.039 0.00 0.00 C+0 HETATM 25 C UNK 0 4.104 -4.048 -1.828 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.528 -1.997 0.511 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.348 -0.481 0.841 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.236 0.921 -1.222 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.109 1.006 -2.638 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.978 1.990 -3.180 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.753 2.109 -0.597 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.619 1.763 0.200 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.456 2.083 -0.552 0.00 0.00 O+0 HETATM 34 H UNK 0 -0.273 2.899 4.672 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.457 4.721 4.911 0.00 0.00 H+0 HETATM 36 H UNK 0 1.617 5.169 3.839 0.00 0.00 H+0 HETATM 37 H UNK 0 3.666 4.586 2.792 0.00 0.00 H+0 HETATM 38 H UNK 0 4.078 2.831 2.400 0.00 0.00 H+0 HETATM 39 H UNK 0 1.451 1.399 4.373 0.00 0.00 H+0 HETATM 40 H UNK 0 2.784 1.078 3.299 0.00 0.00 H+0 HETATM 41 H UNK 0 0.092 1.994 2.218 0.00 0.00 H+0 HETATM 42 H UNK 0 1.461 1.400 1.307 0.00 0.00 H+0 HETATM 43 H UNK 0 2.264 -1.039 1.761 0.00 0.00 H+0 HETATM 44 H UNK 0 1.196 -2.210 2.539 0.00 0.00 H+0 HETATM 45 H UNK 0 1.954 -0.978 3.506 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.329 0.216 4.311 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.156 -2.200 4.343 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.762 -1.661 4.790 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.500 -2.357 3.199 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.772 0.273 3.928 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.899 1.516 3.115 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.938 -1.056 1.810 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.910 0.772 2.051 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.895 0.059 3.317 0.00 0.00 H+0 HETATM 55 H UNK 0 -5.225 -0.845 1.804 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.451 -1.488 -2.377 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.333 -3.272 -1.057 0.00 0.00 H+0 HETATM 58 H UNK 0 1.729 -2.508 -3.860 0.00 0.00 H+0 HETATM 59 H UNK 0 3.716 -1.126 -3.029 0.00 0.00 H+0 HETATM 60 H UNK 0 2.136 -0.520 -2.522 0.00 0.00 H+0 HETATM 61 H UNK 0 3.135 -1.400 -1.369 0.00 0.00 H+0 HETATM 62 H UNK 0 2.688 -4.736 -3.284 0.00 0.00 H+0 HETATM 63 H UNK 0 3.855 -3.575 -3.897 0.00 0.00 H+0 HETATM 64 H UNK 0 3.519 -4.250 -0.926 0.00 0.00 H+0 HETATM 65 H UNK 0 4.756 -3.192 -1.632 0.00 0.00 H+0 HETATM 66 H UNK 0 4.747 -4.915 -2.011 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.279 -2.446 1.163 0.00 0.00 H+0 HETATM 68 H UNK 0 0.410 -2.533 0.675 0.00 0.00 H+0 HETATM 69 H UNK 0 0.383 -0.129 0.099 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.282 0.756 -0.941 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.866 1.984 -4.267 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.021 1.760 -2.938 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.717 2.987 -2.813 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.630 2.422 1.070 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.544 1.587 -1.385 0.00 0.00 H+0 CONECT 1 2 34 35 CONECT 2 3 1 36 CONECT 3 5 2 4 CONECT 4 3 37 38 CONECT 5 6 3 39 40 CONECT 6 5 7 41 42 CONECT 7 9 27 8 6 CONECT 8 7 43 44 45 CONECT 9 10 11 7 46 CONECT 10 9 47 48 49 CONECT 11 12 9 50 51 CONECT 12 11 13 15 52 CONECT 13 12 14 CONECT 14 13 53 54 55 CONECT 15 16 32 27 12 CONECT 16 15 17 28 CONECT 17 18 16 56 CONECT 18 17 26 19 57 CONECT 19 18 20 CONECT 20 19 22 21 CONECT 21 20 CONECT 22 20 24 23 58 CONECT 23 22 59 60 61 CONECT 24 22 25 62 63 CONECT 25 24 64 65 66 CONECT 26 18 27 67 68 CONECT 27 26 69 7 15 CONECT 28 29 16 31 70 CONECT 29 28 30 CONECT 30 29 71 72 73 CONECT 31 28 32 CONECT 32 15 33 31 74 CONECT 33 32 75 CONECT 34 1 CONECT 35 1 CONECT 36 2 CONECT 37 4 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 8 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 10 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 11 CONECT 52 12 CONECT 53 14 CONECT 54 14 CONECT 55 14 CONECT 56 17 CONECT 57 18 CONECT 58 22 CONECT 59 23 CONECT 60 23 CONECT 61 23 CONECT 62 24 CONECT 63 24 CONECT 64 25 CONECT 65 25 CONECT 66 25 CONECT 67 26 CONECT 68 26 CONECT 69 27 CONECT 70 28 CONECT 71 30 CONECT 72 30 CONECT 73 30 CONECT 74 32 CONECT 75 33 MASTER 0 0 0 0 0 0 0 0 75 0 154 0 END SMILES for NP0043602 (caseabalansin E)[H]O[C@@]1([H])O[C@@]([H])(OC([H])([H])[H])C2=C([H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]3([H])[C@@]12[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H] INCHI for NP0043602 (caseabalansin E)InChI=1S/C27H42O6/c1-9-16(3)11-12-26(6)18(5)13-22(30-7)27-20(24(31-8)33-25(27)29)14-19(15-21(26)27)32-23(28)17(4)10-2/h9,14,17-19,21-22,24-25,29H,1,3,10-13,15H2,2,4-8H3/t17-,18+,19+,21+,22+,24+,25-,26-,27-/m0/s1 3D Structure for NP0043602 (caseabalansin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H42O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 462.6270 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 462.29814 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3R,5S,6aR,7S,8R,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,7H,8H,9H,10H-naphtho[1,8a-c]furan-5-yl (2S)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3R,5S,6aR,7S,8R,10R,10aR)-1-hydroxy-3,10-dimethoxy-7,8-dimethyl-7-(3-methylidenepent-4-en-1-yl)-1H,3H,5H,6H,6aH,8H,9H,10H-naphtho[1,8a-c]furan-5-yl (2S)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])O[C@@]([H])(OC([H])([H])[H])C2=C([H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]3([H])[C@@]12[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])=C([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H42O6/c1-9-16(3)11-12-26(6)18(5)13-22(30-7)27-20(24(31-8)33-25(27)29)14-19(15-21(26)27)32-23(28)17(4)10-2/h9,14,17-19,21-22,24-25,29H,1,3,10-13,15H2,2,4-8H3/t17-,18+,19+,21+,22+,24+,25-,26-,27-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MMFMSRQVRZJFCQ-FGPBKKKKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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