Showing NP-Card for 7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid (NP0027412)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 19:34:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:53:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0027412 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid is found in Ganoderma applanatum. It was first documented in 2004 (Shim, S. H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0027412 (7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)Mrv1652306192121343D 79 82 0 0 0 0 999 V2000 3.2185 -1.9472 2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -0.8958 2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 0.2261 3.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 0.6629 3.9619 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0054 0.7439 5.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 2.0489 3.4081 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2108 2.1964 1.8832 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6210 3.6003 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 1.1866 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 0.6094 1.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 0.9589 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -1.2417 2.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3532 -0.3592 3.2326 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5456 -0.5959 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -0.1570 2.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -1.4938 1.1363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6476 -2.9053 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -1.2938 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 -1.8832 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -2.5418 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -3.2421 -1.9683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 -2.3458 0.2196 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3500 -1.2458 1.0844 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7327 0.1328 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -1.9054 -2.7508 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8902 -0.9337 -3.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 -3.3322 -3.3860 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7742 -3.6858 -4.3787 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3598 -2.4628 -5.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 -2.3636 -6.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -1.4154 -4.1011 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4656 -1.7819 -3.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 -0.0258 -4.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 -1.5034 -2.7034 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4735 -0.2571 -1.8405 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0298 -0.4931 -0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8219 0.8020 0.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 -1.7261 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 -2.9419 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 -2.0231 3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.9480 3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7334 -0.0581 3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 -0.1548 5.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 2.2836 3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 2.8086 3.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 2.0325 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 3.7232 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 4.3592 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 3.8014 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 0.3229 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -2.2539 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 0.7115 3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -0.6832 4.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 -2.9598 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -3.1486 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -3.7091 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -2.1017 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -3.3084 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 0.9771 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.2095 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 0.2877 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 0.1039 -3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 -0.9813 -4.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -1.1741 -3.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -3.4561 -3.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -4.1010 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -4.2177 -3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -4.3623 -5.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9709 -1.7867 -4.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9922 -1.0710 -3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -2.7826 -3.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 0.3204 -4.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -0.0355 -5.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4334 0.7308 -4.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 -2.3225 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 0.6054 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 0.0366 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 -0.9927 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 0.7629 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 25 34 1 0 0 0 0 19 20 1 0 0 0 0 18 16 1 0 0 0 0 23 22 1 0 0 0 0 22 20 1 0 0 0 0 28 29 1 0 0 0 0 28 27 1 0 0 0 0 25 26 1 6 0 0 0 29 31 1 0 0 0 0 31 32 1 1 0 0 0 25 19 1 0 0 0 0 29 30 2 0 0 0 0 34 35 1 0 0 0 0 31 33 1 0 0 0 0 35 36 1 0 0 0 0 7 8 1 0 0 0 0 34 75 1 1 0 0 0 23 16 1 0 0 0 0 9 11 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 1 2 1 0 0 0 0 16 14 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 12 23 1 0 0 0 0 2 3 2 0 0 0 0 20 21 2 0 0 0 0 12 2 1 0 0 0 0 9 10 2 0 0 0 0 14 15 2 0 0 0 0 36 18 1 0 0 0 0 23 24 1 6 0 0 0 16 17 1 1 0 0 0 36 37 1 0 0 0 0 19 18 2 0 0 0 0 12 51 1 1 0 0 0 31 34 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 25 27 1 0 0 0 0 4 5 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 6 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 11 50 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 1 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 37 79 1 0 0 0 0 4 42 1 6 0 0 0 5 43 1 0 0 0 0 M END 3D MOL for NP0027412 (7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 3.2185 -1.9472 2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -0.8958 2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 0.2261 3.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 0.6629 3.9619 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0054 0.7439 5.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 2.0489 3.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 2.1964 1.8832 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6210 3.6003 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 1.1866 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 0.6094 1.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 0.9589 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -1.2417 2.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3532 -0.3592 3.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -0.5959 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -0.1570 2.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -1.4938 1.1363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6476 -2.9053 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -1.2938 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 -1.8832 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -2.5418 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -3.2421 -1.9683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 -2.3458 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -1.2458 1.0844 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7327 0.1328 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -1.9054 -2.7508 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8902 -0.9337 -3.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 -3.3322 -3.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 -3.6858 -4.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 -2.4628 -5.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 -2.3636 -6.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -1.4154 -4.1011 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4656 -1.7819 -3.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 -0.0258 -4.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 -1.5034 -2.7034 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4735 -0.2571 -1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -0.4931 -0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8219 0.8020 0.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 -1.7261 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 -2.9419 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 -2.0231 3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.9480 3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7334 -0.0581 3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 -0.1548 5.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 2.2836 3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 2.8086 3.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 2.0325 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 3.7232 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 4.3592 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 3.8014 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 0.3229 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -2.2539 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 0.7115 3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -0.6832 4.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 -2.9598 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -3.1486 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -3.7091 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -2.1017 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -3.3084 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 0.9771 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.2095 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 0.2877 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 0.1039 -3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 -0.9813 -4.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -1.1741 -3.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -3.4561 -3.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -4.1010 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -4.2177 -3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -4.3623 -5.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9709 -1.7867 -4.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9922 -1.0710 -3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -2.7826 -3.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 0.3204 -4.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -0.0355 -5.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4334 0.7308 -4.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 -2.3225 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 0.6054 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 0.0366 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 -0.9927 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 0.7629 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 25 34 1 0 19 20 1 0 18 16 1 0 23 22 1 0 22 20 1 0 28 29 1 0 28 27 1 0 25 26 1 6 29 31 1 0 31 32 1 1 25 19 1 0 29 30 2 0 34 35 1 0 31 33 1 0 35 36 1 0 7 8 1 0 34 75 1 1 23 16 1 0 9 11 1 0 6 7 1 0 7 9 1 0 1 2 1 0 16 14 1 0 14 13 1 0 13 12 1 0 12 23 1 0 2 3 2 0 20 21 2 0 12 2 1 0 9 10 2 0 14 15 2 0 36 18 1 0 23 24 1 6 16 17 1 1 36 37 1 0 19 18 2 0 12 51 1 1 31 34 1 0 3 4 1 0 4 6 1 0 25 27 1 0 4 5 1 0 6 44 1 0 6 45 1 0 7 46 1 6 8 47 1 0 8 48 1 0 8 49 1 0 11 50 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 0 28 67 1 0 28 68 1 0 27 65 1 0 27 66 1 0 35 76 1 0 35 77 1 0 36 78 1 1 22 57 1 0 22 58 1 0 26 62 1 0 26 63 1 0 26 64 1 0 32 69 1 0 32 70 1 0 32 71 1 0 33 72 1 0 33 73 1 0 33 74 1 0 17 54 1 0 17 55 1 0 17 56 1 0 13 52 1 0 13 53 1 0 24 59 1 0 24 60 1 0 24 61 1 0 37 79 1 0 4 42 1 6 5 43 1 0 M END 3D SDF for NP0027412 (7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)Mrv1652306192121343D 79 82 0 0 0 0 999 V2000 3.2185 -1.9472 2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -0.8958 2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 0.2261 3.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 0.6629 3.9619 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0054 0.7439 5.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 2.0489 3.4081 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2108 2.1964 1.8832 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6210 3.6003 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 1.1866 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 0.6094 1.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 0.9589 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -1.2417 2.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3532 -0.3592 3.2326 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5456 -0.5959 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -0.1570 2.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -1.4938 1.1363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6476 -2.9053 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -1.2938 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 -1.8832 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -2.5418 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -3.2421 -1.9683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 -2.3458 0.2196 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3500 -1.2458 1.0844 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7327 0.1328 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -1.9054 -2.7508 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8902 -0.9337 -3.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 -3.3322 -3.3860 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7742 -3.6858 -4.3787 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3598 -2.4628 -5.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 -2.3636 -6.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -1.4154 -4.1011 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4656 -1.7819 -3.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 -0.0258 -4.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 -1.5034 -2.7034 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4735 -0.2571 -1.8405 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0298 -0.4931 -0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8219 0.8020 0.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 -1.7261 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 -2.9419 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 -2.0231 3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.9480 3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7334 -0.0581 3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 -0.1548 5.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 2.2836 3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 2.8086 3.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 2.0325 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 3.7232 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 4.3592 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 3.8014 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 0.3229 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -2.2539 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 0.7115 3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -0.6832 4.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 -2.9598 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -3.1486 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -3.7091 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -2.1017 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -3.3084 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 0.9771 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.2095 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 0.2877 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 0.1039 -3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 -0.9813 -4.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -1.1741 -3.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -3.4561 -3.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -4.1010 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -4.2177 -3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -4.3623 -5.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9709 -1.7867 -4.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9922 -1.0710 -3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -2.7826 -3.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 0.3204 -4.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -0.0355 -5.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4334 0.7308 -4.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 -2.3225 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 0.6054 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 0.0366 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 -0.9927 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 0.7629 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 25 34 1 0 0 0 0 19 20 1 0 0 0 0 18 16 1 0 0 0 0 23 22 1 0 0 0 0 22 20 1 0 0 0 0 28 29 1 0 0 0 0 28 27 1 0 0 0 0 25 26 1 6 0 0 0 29 31 1 0 0 0 0 31 32 1 1 0 0 0 25 19 1 0 0 0 0 29 30 2 0 0 0 0 34 35 1 0 0 0 0 31 33 1 0 0 0 0 35 36 1 0 0 0 0 7 8 1 0 0 0 0 34 75 1 1 0 0 0 23 16 1 0 0 0 0 9 11 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 1 2 1 0 0 0 0 16 14 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 12 23 1 0 0 0 0 2 3 2 0 0 0 0 20 21 2 0 0 0 0 12 2 1 0 0 0 0 9 10 2 0 0 0 0 14 15 2 0 0 0 0 36 18 1 0 0 0 0 23 24 1 6 0 0 0 16 17 1 1 0 0 0 36 37 1 0 0 0 0 19 18 2 0 0 0 0 12 51 1 1 0 0 0 31 34 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 25 27 1 0 0 0 0 4 5 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 6 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 11 50 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 3 41 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 1 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 37 79 1 0 0 0 0 4 42 1 6 0 0 0 5 43 1 0 0 0 0 M END > <DATABASE_ID> NP0027412 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16-19,21,31-32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16-,17+,18-,19+,21+,28+,29-,30+/m1/s1 > <INCHI_KEY> GYRZOSZQWPIJBT-OJTLTWHHSA-N > <FORMULA> C30H42O7 > <MOLECULAR_WEIGHT> 514.659 > <EXACT_MASS> 514.293053692 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 56.1043256095232 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,4R,5E)-4-hydroxy-6-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid > <ALOGPS_LOGP> 3.61 > <JCHEM_LOGP> 3.4097367870000013 > <ALOGPS_LOGS> -4.55 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.361467879360216 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.373626403637205 > <JCHEM_PKA_STRONGEST_BASIC> -2.8596771149586377 > <JCHEM_POLAR_SURFACE_AREA> 128.96999999999997 > <JCHEM_REFRACTIVITY> 139.8311 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.46e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,4R,5E)-4-hydroxy-6-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0027412 (7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)RDKit 3D 79 82 0 0 0 0 0 0 0 0999 V2000 3.2185 -1.9472 2.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 -0.8958 2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 0.2261 3.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 0.6629 3.9619 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0054 0.7439 5.3849 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 2.0489 3.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 2.1964 1.8832 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6210 3.6003 1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 1.1866 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 0.6094 1.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 0.9589 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -1.2417 2.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3532 -0.3592 3.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 -0.5959 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 -0.1570 2.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -1.4938 1.1363 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6476 -2.9053 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -1.2938 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 -1.8832 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -2.5418 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -3.2421 -1.9683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 -2.3458 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -1.2458 1.0844 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7327 0.1328 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -1.9054 -2.7508 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8902 -0.9337 -3.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6696 -3.3322 -3.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 -3.6858 -4.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 -2.4628 -5.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 -2.3636 -6.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -1.4154 -4.1011 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4656 -1.7819 -3.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 -0.0258 -4.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 -1.5034 -2.7034 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4735 -0.2571 -1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 -0.4931 -0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8219 0.8020 0.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 -1.7261 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 -2.9419 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 -2.0231 3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 0.9480 3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7334 -0.0581 3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 -0.1548 5.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 2.2836 3.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 2.8086 3.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1649 2.0325 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 3.7232 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0044 4.3592 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 3.8014 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 0.3229 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -2.2539 2.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 0.7115 3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -0.6832 4.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 -2.9598 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -3.1486 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -3.7091 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0007 -2.1017 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -3.3084 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 0.9771 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4542 0.2095 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 0.2877 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 0.1039 -3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 -0.9813 -4.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 -1.1741 -3.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -3.4561 -3.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -4.1010 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 -4.2177 -3.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -4.3623 -5.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9709 -1.7867 -4.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9922 -1.0710 -3.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5942 -2.7826 -3.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 0.3204 -4.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -0.0355 -5.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4334 0.7308 -4.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 -2.3225 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 0.6054 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 0.0366 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 -0.9927 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 0.7629 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 25 34 1 0 19 20 1 0 18 16 1 0 23 22 1 0 22 20 1 0 28 29 1 0 28 27 1 0 25 26 1 6 29 31 1 0 31 32 1 1 25 19 1 0 29 30 2 0 34 35 1 0 31 33 1 0 35 36 1 0 7 8 1 0 34 75 1 1 23 16 1 0 9 11 1 0 6 7 1 0 7 9 1 0 1 2 1 0 16 14 1 0 14 13 1 0 13 12 1 0 12 23 1 0 2 3 2 0 20 21 2 0 12 2 1 0 9 10 2 0 14 15 2 0 36 18 1 0 23 24 1 6 16 17 1 1 36 37 1 0 19 18 2 0 12 51 1 1 31 34 1 0 3 4 1 0 4 6 1 0 25 27 1 0 4 5 1 0 6 44 1 0 6 45 1 0 7 46 1 6 8 47 1 0 8 48 1 0 8 49 1 0 11 50 1 0 1 38 1 0 1 39 1 0 1 40 1 0 3 41 1 0 28 67 1 0 28 68 1 0 27 65 1 0 27 66 1 0 35 76 1 0 35 77 1 0 36 78 1 1 22 57 1 0 22 58 1 0 26 62 1 0 26 63 1 0 26 64 1 0 32 69 1 0 32 70 1 0 32 71 1 0 33 72 1 0 33 73 1 0 33 74 1 0 17 54 1 0 17 55 1 0 17 56 1 0 13 52 1 0 13 53 1 0 24 59 1 0 24 60 1 0 24 61 1 0 37 79 1 0 4 42 1 6 5 43 1 0 M END PDB for NP0027412 (7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)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 3.219 -1.947 2.545 0.00 0.00 C+0 HETATM 2 C UNK 0 2.205 -0.896 2.938 0.00 0.00 C+0 HETATM 3 C UNK 0 2.576 0.226 3.594 0.00 0.00 C+0 HETATM 4 C UNK 0 3.970 0.663 3.962 0.00 0.00 C+0 HETATM 5 O UNK 0 4.005 0.744 5.385 0.00 0.00 O+0 HETATM 6 C UNK 0 4.335 2.049 3.408 0.00 0.00 C+0 HETATM 7 C UNK 0 4.211 2.196 1.883 0.00 0.00 C+0 HETATM 8 C UNK 0 4.621 3.600 1.445 0.00 0.00 C+0 HETATM 9 C UNK 0 5.061 1.187 1.147 0.00 0.00 C+0 HETATM 10 O UNK 0 6.049 0.609 1.567 0.00 0.00 O+0 HETATM 11 O UNK 0 4.617 0.959 -0.104 0.00 0.00 O+0 HETATM 12 C UNK 0 0.752 -1.242 2.596 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.353 -0.359 3.233 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.546 -0.596 2.329 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.667 -0.157 2.566 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.193 -1.494 1.136 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.648 -2.905 1.606 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.758 -1.294 -0.260 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.145 -1.883 -1.322 0.00 0.00 C+0 HETATM 20 C UNK 0 0.214 -2.542 -1.098 0.00 0.00 C+0 HETATM 21 O UNK 0 0.730 -3.242 -1.968 0.00 0.00 O+0 HETATM 22 C UNK 0 0.963 -2.346 0.220 0.00 0.00 C+0 HETATM 23 C UNK 0 0.350 -1.246 1.084 0.00 0.00 C+0 HETATM 24 C UNK 0 0.733 0.133 0.451 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.743 -1.905 -2.751 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.890 -0.934 -3.600 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.670 -3.332 -3.386 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.774 -3.686 -4.379 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.360 -2.463 -5.036 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.402 -2.364 -6.262 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.973 -1.415 -4.101 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.466 -1.782 -3.951 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.906 -0.026 -4.763 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.266 -1.503 -2.703 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.474 -0.257 -1.841 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.030 -0.493 -0.398 0.00 0.00 C+0 HETATM 37 O UNK 0 -2.822 0.802 0.153 0.00 0.00 O+0 HETATM 38 H UNK 0 3.636 -1.726 1.559 0.00 0.00 H+0 HETATM 39 H UNK 0 2.762 -2.942 2.515 0.00 0.00 H+0 HETATM 40 H UNK 0 4.039 -2.023 3.264 0.00 0.00 H+0 HETATM 41 H UNK 0 1.827 0.948 3.909 0.00 0.00 H+0 HETATM 42 H UNK 0 4.733 -0.058 3.665 0.00 0.00 H+0 HETATM 43 H UNK 0 3.840 -0.155 5.718 0.00 0.00 H+0 HETATM 44 H UNK 0 5.360 2.284 3.726 0.00 0.00 H+0 HETATM 45 H UNK 0 3.707 2.809 3.895 0.00 0.00 H+0 HETATM 46 H UNK 0 3.165 2.033 1.599 0.00 0.00 H+0 HETATM 47 H UNK 0 4.505 3.723 0.363 0.00 0.00 H+0 HETATM 48 H UNK 0 4.004 4.359 1.938 0.00 0.00 H+0 HETATM 49 H UNK 0 5.671 3.801 1.687 0.00 0.00 H+0 HETATM 50 H UNK 0 5.262 0.323 -0.480 0.00 0.00 H+0 HETATM 51 H UNK 0 0.605 -2.254 2.999 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.138 0.712 3.211 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.579 -0.683 4.252 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.744 -2.960 1.635 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.308 -3.149 2.618 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.308 -3.709 0.945 0.00 0.00 H+0 HETATM 57 H UNK 0 2.001 -2.102 -0.035 0.00 0.00 H+0 HETATM 58 H UNK 0 0.968 -3.308 0.743 0.00 0.00 H+0 HETATM 59 H UNK 0 0.261 0.977 0.962 0.00 0.00 H+0 HETATM 60 H UNK 0 0.454 0.210 -0.605 0.00 0.00 H+0 HETATM 61 H UNK 0 1.816 0.288 0.487 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.997 0.104 -3.268 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.144 -0.981 -4.663 0.00 0.00 H+0 HETATM 64 H UNK 0 0.178 -1.174 -3.540 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.712 -3.456 -3.908 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.688 -4.101 -2.602 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.588 -4.218 -3.874 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.385 -4.362 -5.148 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.971 -1.787 -4.925 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.992 -1.071 -3.306 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.594 -2.783 -3.523 0.00 0.00 H+0 HETATM 72 H UNK 0 -2.881 0.320 -4.912 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.379 -0.036 -5.752 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.433 0.731 -4.172 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.767 -2.322 -2.159 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.942 0.605 -2.261 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.531 0.037 -1.825 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.839 -0.993 0.149 0.00 0.00 H+0 HETATM 79 H UNK 0 -3.137 0.763 1.082 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 1 3 12 CONECT 3 2 4 41 CONECT 4 3 6 5 42 CONECT 5 4 43 CONECT 6 7 4 44 45 CONECT 7 8 6 9 46 CONECT 8 7 47 48 49 CONECT 9 11 7 10 CONECT 10 9 CONECT 11 9 50 CONECT 12 13 23 2 51 CONECT 13 14 12 52 53 CONECT 14 16 13 15 CONECT 15 14 CONECT 16 18 23 14 17 CONECT 17 16 54 55 56 CONECT 18 16 36 19 CONECT 19 20 25 18 CONECT 20 19 22 21 CONECT 21 20 CONECT 22 23 20 57 58 CONECT 23 22 16 12 24 CONECT 24 23 59 60 61 CONECT 25 34 26 19 27 CONECT 26 25 62 63 64 CONECT 27 28 25 65 66 CONECT 28 29 27 67 68 CONECT 29 28 31 30 CONECT 30 29 CONECT 31 29 32 33 34 CONECT 32 31 69 70 71 CONECT 33 31 72 73 74 CONECT 34 25 35 75 31 CONECT 35 34 36 76 77 CONECT 36 35 18 37 78 CONECT 37 36 79 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 3 CONECT 42 4 CONECT 43 5 CONECT 44 6 CONECT 45 6 CONECT 46 7 CONECT 47 8 CONECT 48 8 CONECT 49 8 CONECT 50 11 CONECT 51 12 CONECT 52 13 CONECT 53 13 CONECT 54 17 CONECT 55 17 CONECT 56 17 CONECT 57 22 CONECT 58 22 CONECT 59 24 CONECT 60 24 CONECT 61 24 CONECT 62 26 CONECT 63 26 CONECT 64 26 CONECT 65 27 CONECT 66 27 CONECT 67 28 CONECT 68 28 CONECT 69 32 CONECT 70 32 CONECT 71 32 CONECT 72 33 CONECT 73 33 CONECT 74 33 CONECT 75 34 CONECT 76 35 CONECT 77 35 CONECT 78 36 CONECT 79 37 MASTER 0 0 0 0 0 0 0 0 79 0 164 0 END 3D PDB for NP0027412 (7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)SMILES for NP0027412 (7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)[H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H] INCHI for NP0027412 (7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16-19,21,31-32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16-,17+,18-,19+,21+,28+,29-,30+/m1/s1 Structure for NP0027412 (7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid)3D Structure for NP0027412 (7beta,23xi-dihydroxy-3,11,15-trioxolanosta-8,20E(22)-dien-26-oic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H42O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 514.6590 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 514.29305 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,4R,5E)-4-hydroxy-6-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,4R,5E)-4-hydroxy-6-[(2S,7R,9S,11R,14R,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/C([H])([H])[H])[C@@]1([H])C([H])([H])C(=O)[C@]2(C3=C(C(=O)C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]3([H])O[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H42O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h10,16-19,21,31-32H,8-9,11-14H2,1-7H3,(H,36,37)/b15-10+/t16-,17+,18-,19+,21+,28+,29-,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GYRZOSZQWPIJBT-OJTLTWHHSA-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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