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Showing NP-Card for Splenocin H (NP0008390)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 05:59:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:00:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0008390 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Splenocin H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Splenocin H is found in Streptomyces sp. It was first documented in 2009 (PMID: 19323483). Based on a literature review very few articles have been published on N-[(2R,3S,6S,7R,8R)-7-(benzoyloxy)-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0008390 (Splenocin H)Mrv1652307012119553D 80 82 0 0 0 0 999 V2000 -3.4711 -4.6354 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -4.8059 -0.8151 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0848 -3.5960 -0.1237 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2404 -2.3473 -0.4336 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8105 -1.1464 0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8432 -1.3504 1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 0.1635 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7711 0.3557 0.1629 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8456 -0.5747 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -0.7053 -1.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -1.1836 0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -0.9019 0.6540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4469 -0.5908 2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 0.0949 -0.0751 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6085 -0.3303 0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 -0.7432 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 -0.7241 -2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 -1.1844 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3464 -1.5609 -2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 -1.9834 -2.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4050 -2.0484 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8673 -1.6895 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6504 -1.7588 1.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9845 -2.1687 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7191 -2.5516 0.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 -1.2598 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -0.8977 1.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 1.4977 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 2.0462 0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 2.1937 0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 2.1882 0.8332 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5642 3.6125 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 1.8058 -0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5127 2.6037 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 3.3818 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 3.3426 -2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 4.2248 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8428 4.3041 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9370 5.1033 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4818 5.8455 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9347 5.7871 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8404 4.9746 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 -5.6629 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -4.0015 -2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 -4.2127 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 -5.6579 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 -5.0773 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 -3.4665 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 -3.7792 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 -2.2719 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 -2.5537 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8976 -1.0955 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -1.8523 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 -1.9141 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 -0.3317 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 0.3254 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 0.9524 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.2844 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 -1.8911 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 0.4892 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.2197 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -0.7530 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -0.0064 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -0.2759 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 -1.4974 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0894 -2.2681 -3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4344 -2.3957 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1816 -1.4625 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4238 -2.1507 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4126 -0.9045 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 1.5623 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 4.3117 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 3.9322 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 3.5613 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 1.8430 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 3.7263 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3758 5.1545 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3538 6.4939 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3468 6.3636 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3957 4.9147 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 22 26 2 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 33 8 1 0 0 0 0 42 37 1 0 0 0 0 26 18 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 6 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 1 0 0 0 12 59 1 1 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 6 0 0 0 15 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 27 70 1 0 0 0 0 31 71 1 1 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 6 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 M END 3D MOL for NP0008390 (Splenocin H)RDKit 3D 80 82 0 0 0 0 0 0 0 0999 V2000 -3.4711 -4.6354 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -4.8059 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 -3.5960 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 -2.3473 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 -1.1464 0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8432 -1.3504 1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 0.1635 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 0.3557 0.1629 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8456 -0.5747 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -0.7053 -1.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -1.1836 0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -0.9019 0.6540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4469 -0.5908 2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 0.0949 -0.0751 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6085 -0.3303 0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 -0.7432 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 -0.7241 -2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 -1.1844 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3464 -1.5609 -2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 -1.9834 -2.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4050 -2.0484 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8673 -1.6895 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6504 -1.7588 1.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9845 -2.1687 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7191 -2.5516 0.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 -1.2598 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -0.8977 1.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 1.4977 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 2.0462 0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 2.1937 0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 2.1882 0.8332 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5642 3.6125 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 1.8058 -0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5127 2.6037 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 3.3818 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 3.3426 -2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 4.2248 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8428 4.3041 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9370 5.1033 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4818 5.8455 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9347 5.7871 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8404 4.9746 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 -5.6629 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -4.0015 -2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 -4.2127 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 -5.6579 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 -5.0773 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 -3.4665 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 -3.7792 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 -2.2719 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 -2.5537 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8976 -1.0955 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -1.8523 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 -1.9141 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 -0.3317 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 0.3254 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 0.9524 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.2844 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 -1.8911 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 0.4892 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.2197 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -0.7530 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -0.0064 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -0.2759 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 -1.4974 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0894 -2.2681 -3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4344 -2.3957 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1816 -1.4625 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4238 -2.1507 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4126 -0.9045 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 1.5623 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 4.3117 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 3.9322 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 3.5613 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 1.8430 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 3.7263 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3758 5.1545 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3538 6.4939 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3468 6.3636 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3957 4.9147 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 22 26 2 0 26 27 1 0 14 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 33 8 1 0 42 37 1 0 26 18 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 6 6 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 1 12 59 1 1 13 60 1 0 13 61 1 0 13 62 1 0 14 63 1 6 15 64 1 0 19 65 1 0 20 66 1 0 21 67 1 0 23 68 1 0 24 69 1 0 27 70 1 0 31 71 1 1 32 72 1 0 32 73 1 0 32 74 1 0 33 75 1 6 38 76 1 0 39 77 1 0 40 78 1 0 41 79 1 0 42 80 1 0 M END 3D SDF for NP0008390 (Splenocin H)Mrv1652307012119553D 80 82 0 0 0 0 999 V2000 -3.4711 -4.6354 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -4.8059 -0.8151 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0848 -3.5960 -0.1237 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2404 -2.3473 -0.4336 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8105 -1.1464 0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8432 -1.3504 1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 0.1635 -0.1147 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7711 0.3557 0.1629 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8456 -0.5747 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -0.7053 -1.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -1.1836 0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -0.9019 0.6540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4469 -0.5908 2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 0.0949 -0.0751 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6085 -0.3303 0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 -0.7432 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 -0.7241 -2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 -1.1844 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3464 -1.5609 -2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 -1.9834 -2.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4050 -2.0484 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8673 -1.6895 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6504 -1.7588 1.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9845 -2.1687 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7191 -2.5516 0.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 -1.2598 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -0.8977 1.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 1.4977 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 2.0462 0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 2.1937 0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 2.1882 0.8332 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5642 3.6125 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 1.8058 -0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5127 2.6037 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 3.3818 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 3.3426 -2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 4.2248 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8428 4.3041 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9370 5.1033 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4818 5.8455 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9347 5.7871 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8404 4.9746 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 -5.6629 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -4.0015 -2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 -4.2127 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 -5.6579 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 -5.0773 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 -3.4665 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 -3.7792 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 -2.2719 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 -2.5537 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8976 -1.0955 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -1.8523 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 -1.9141 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 -0.3317 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 0.3254 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 0.9524 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.2844 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 -1.8911 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 0.4892 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.2197 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -0.7530 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -0.0064 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -0.2759 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 -1.4974 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0894 -2.2681 -3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4344 -2.3957 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1816 -1.4625 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4238 -2.1507 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4126 -0.9045 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 1.5623 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 4.3117 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 3.9322 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 3.5613 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 1.8430 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 3.7263 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3758 5.1545 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3538 6.4939 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3468 6.3636 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3957 4.9147 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 22 26 2 0 0 0 0 26 27 1 0 0 0 0 14 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 33 8 1 0 0 0 0 42 37 1 0 0 0 0 26 18 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 52 1 6 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 6 55 1 0 0 0 0 7 56 1 0 0 0 0 7 57 1 0 0 0 0 8 58 1 1 0 0 0 12 59 1 1 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 13 62 1 0 0 0 0 14 63 1 6 0 0 0 15 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 21 67 1 0 0 0 0 23 68 1 0 0 0 0 24 69 1 0 0 0 0 27 70 1 0 0 0 0 31 71 1 1 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 6 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 M END > <DATABASE_ID> NP0008390 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C31H38N2O9/c1-5-6-11-18(2)16-23-27(42-29(37)21-12-8-7-9-13-21)20(4)41-31(39)25(19(3)40-30(23)38)33-28(36)22-14-10-15-24(26(22)35)32-17-34/h7-10,12-15,17-20,23,25,27,35H,5-6,11,16H2,1-4H3,(H,32,34)(H,33,36)/t18-,19-,20+,23-,25+,27+/m1/s1 > <INCHI_KEY> BFQCYIGAEVFXRO-RTNNLQPISA-N > <FORMULA> C31H38N2O9 > <MOLECULAR_WEIGHT> 582.65 > <EXACT_MASS> 582.257730812 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 62.33473077991958 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-[(2R)-2-methylhexyl]-4,9-dioxo-1,5-dioxonan-7-yl benzoate > <ALOGPS_LOGP> 4.31 > <JCHEM_LOGP> 5.859170978666667 > <ALOGPS_LOGS> -5.06 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.422264782291968 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.51031186076111 > <JCHEM_PKA_STRONGEST_BASIC> -1.8657007997214095 > <JCHEM_POLAR_SURFACE_AREA> 157.32999999999998 > <JCHEM_REFRACTIVITY> 153.31979999999993 > <JCHEM_ROTATABLE_BOND_COUNT> 11 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.07e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-[(2R)-2-methylhexyl]-4,9-dioxo-1,5-dioxonan-7-yl benzoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0008390 (Splenocin H)RDKit 3D 80 82 0 0 0 0 0 0 0 0999 V2000 -3.4711 -4.6354 -2.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -4.8059 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0848 -3.5960 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 -2.3473 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 -1.1464 0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8432 -1.3504 1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 0.1635 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7711 0.3557 0.1629 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8456 -0.5747 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -0.7053 -1.7805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -1.1836 0.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -0.9019 0.6540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4469 -0.5908 2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1926 0.0949 -0.0751 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6085 -0.3303 0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3873 -0.7432 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 -0.7241 -2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7538 -1.1844 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3464 -1.5609 -2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 -1.9834 -2.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4050 -2.0484 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8673 -1.6895 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6504 -1.7588 1.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9845 -2.1687 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7191 -2.5516 0.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 -1.2598 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -0.8977 1.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 1.4977 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 2.0462 0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 2.1937 0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 2.1882 0.8332 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5642 3.6125 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 1.8058 -0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5127 2.6037 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1189 3.3818 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 3.3426 -2.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 4.2248 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8428 4.3041 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9370 5.1033 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4818 5.8455 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9347 5.7871 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8404 4.9746 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 -5.6629 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -4.0015 -2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4291 -4.2127 -2.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1742 -5.6579 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 -5.0773 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 -3.4665 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 -3.7792 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 -2.2719 -1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 -2.5537 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8976 -1.0955 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9162 -1.8523 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7574 -1.9141 2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 -0.3317 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3836 0.3254 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8403 0.9524 0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.2844 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 -1.8911 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 0.4892 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1454 -1.2197 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4254 -0.7530 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9967 -0.0064 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -0.2759 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 -1.4974 -3.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0894 -2.2681 -3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4344 -2.3957 -1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1816 -1.4625 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4238 -2.1507 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4126 -0.9045 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 1.5623 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 4.3117 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 3.9322 1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 3.5613 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0588 1.8430 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 3.7263 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3758 5.1545 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3538 6.4939 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3468 6.3636 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3957 4.9147 -2.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 22 26 2 0 26 27 1 0 14 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 33 8 1 0 42 37 1 0 26 18 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 6 6 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 1 12 59 1 1 13 60 1 0 13 61 1 0 13 62 1 0 14 63 1 6 15 64 1 0 19 65 1 0 20 66 1 0 21 67 1 0 23 68 1 0 24 69 1 0 27 70 1 0 31 71 1 1 32 72 1 0 32 73 1 0 32 74 1 0 33 75 1 6 38 76 1 0 39 77 1 0 40 78 1 0 41 79 1 0 42 80 1 0 M END PDB for NP0008390 (Splenocin H)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -3.471 -4.635 -2.307 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.506 -4.806 -0.815 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.085 -3.596 -0.124 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.240 -2.347 -0.434 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.811 -1.146 0.244 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.843 -1.350 1.769 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.215 0.164 -0.115 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.771 0.356 0.163 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.846 -0.575 -0.528 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.073 -0.705 -1.781 0.00 0.00 O+0 HETATM 11 O UNK 0 0.119 -1.184 0.179 0.00 0.00 O+0 HETATM 12 C UNK 0 1.370 -0.902 0.654 0.00 0.00 C+0 HETATM 13 C UNK 0 1.447 -0.591 2.144 0.00 0.00 C+0 HETATM 14 C UNK 0 2.193 0.095 -0.075 0.00 0.00 C+0 HETATM 15 N UNK 0 3.608 -0.330 0.093 0.00 0.00 N+0 HETATM 16 C UNK 0 4.387 -0.743 -0.980 0.00 0.00 C+0 HETATM 17 O UNK 0 3.776 -0.724 -2.124 0.00 0.00 O+0 HETATM 18 C UNK 0 5.754 -1.184 -1.018 0.00 0.00 C+0 HETATM 19 C UNK 0 6.346 -1.561 -2.231 0.00 0.00 C+0 HETATM 20 C UNK 0 7.646 -1.983 -2.279 0.00 0.00 C+0 HETATM 21 C UNK 0 8.405 -2.048 -1.129 0.00 0.00 C+0 HETATM 22 C UNK 0 7.867 -1.690 0.083 0.00 0.00 C+0 HETATM 23 N UNK 0 8.650 -1.759 1.255 0.00 0.00 N+0 HETATM 24 C UNK 0 9.985 -2.169 1.387 0.00 0.00 C+0 HETATM 25 O UNK 0 10.719 -2.552 0.458 0.00 0.00 O+0 HETATM 26 C UNK 0 6.535 -1.260 0.111 0.00 0.00 C+0 HETATM 27 O UNK 0 5.972 -0.898 1.292 0.00 0.00 O+0 HETATM 28 C UNK 0 2.054 1.498 0.358 0.00 0.00 C+0 HETATM 29 O UNK 0 3.066 2.046 0.904 0.00 0.00 O+0 HETATM 30 O UNK 0 0.907 2.194 0.190 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.316 2.188 0.833 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.564 3.612 1.330 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.403 1.806 -0.180 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.513 2.604 0.121 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.119 3.382 -0.852 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.635 3.343 -2.010 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.276 4.225 -0.573 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.843 4.304 0.682 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.937 5.103 0.934 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.482 5.846 -0.098 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.935 5.787 -1.372 0.00 0.00 C+0 HETATM 42 C UNK 0 -4.840 4.975 -1.579 0.00 0.00 C+0 HETATM 43 H UNK 0 -3.390 -5.663 -2.753 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.633 -4.002 -2.652 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.429 -4.213 -2.651 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.174 -5.658 -0.580 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.505 -5.077 -0.418 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.128 -3.466 -0.473 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.123 -3.779 0.964 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.266 -2.272 -1.543 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.237 -2.554 -0.018 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.898 -1.095 -0.042 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.916 -1.852 2.108 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.757 -1.914 2.053 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.954 -0.332 2.189 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.384 0.325 -1.210 0.00 0.00 H+0 HETATM 57 H UNK 0 -3.840 0.952 0.374 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.661 0.284 1.281 0.00 0.00 H+0 HETATM 59 H UNK 0 1.939 -1.891 0.577 0.00 0.00 H+0 HETATM 60 H UNK 0 1.677 0.489 2.253 0.00 0.00 H+0 HETATM 61 H UNK 0 2.145 -1.220 2.689 0.00 0.00 H+0 HETATM 62 H UNK 0 0.425 -0.753 2.541 0.00 0.00 H+0 HETATM 63 H UNK 0 1.997 -0.006 -1.185 0.00 0.00 H+0 HETATM 64 H UNK 0 3.916 -0.276 1.084 0.00 0.00 H+0 HETATM 65 H UNK 0 5.724 -1.497 -3.113 0.00 0.00 H+0 HETATM 66 H UNK 0 8.089 -2.268 -3.209 0.00 0.00 H+0 HETATM 67 H UNK 0 9.434 -2.396 -1.250 0.00 0.00 H+0 HETATM 68 H UNK 0 8.182 -1.462 2.179 0.00 0.00 H+0 HETATM 69 H UNK 0 10.424 -2.151 2.407 0.00 0.00 H+0 HETATM 70 H UNK 0 6.413 -0.905 2.165 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.405 1.562 1.739 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.735 4.312 0.494 0.00 0.00 H+0 HETATM 73 H UNK 0 0.339 3.932 1.853 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.397 3.561 2.042 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.059 1.843 -1.211 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.424 3.726 1.499 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.376 5.154 1.943 0.00 0.00 H+0 HETATM 78 H UNK 0 -7.354 6.494 0.064 0.00 0.00 H+0 HETATM 79 H UNK 0 -6.347 6.364 -2.207 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.396 4.915 -2.570 0.00 0.00 H+0 CONECT 1 2 43 44 45 CONECT 2 1 3 46 47 CONECT 3 2 4 48 49 CONECT 4 3 5 50 51 CONECT 5 4 6 7 52 CONECT 6 5 53 54 55 CONECT 7 5 8 56 57 CONECT 8 7 9 33 58 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 CONECT 12 11 13 14 59 CONECT 13 12 60 61 62 CONECT 14 12 15 28 63 CONECT 15 14 16 64 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 26 CONECT 19 18 20 65 CONECT 20 19 21 66 CONECT 21 20 22 67 CONECT 22 21 23 26 CONECT 23 22 24 68 CONECT 24 23 25 69 CONECT 25 24 CONECT 26 22 27 18 CONECT 27 26 70 CONECT 28 14 29 30 CONECT 29 28 CONECT 30 28 31 CONECT 31 30 32 33 71 CONECT 32 31 72 73 74 CONECT 33 31 34 8 75 CONECT 34 33 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 38 42 CONECT 38 37 39 76 CONECT 39 38 40 77 CONECT 40 39 41 78 CONECT 41 40 42 79 CONECT 42 41 37 80 CONECT 43 1 CONECT 44 1 CONECT 45 1 CONECT 46 2 CONECT 47 2 CONECT 48 3 CONECT 49 3 CONECT 50 4 CONECT 51 4 CONECT 52 5 CONECT 53 6 CONECT 54 6 CONECT 55 6 CONECT 56 7 CONECT 57 7 CONECT 58 8 CONECT 59 12 CONECT 60 13 CONECT 61 13 CONECT 62 13 CONECT 63 14 CONECT 64 15 CONECT 65 19 CONECT 66 20 CONECT 67 21 CONECT 68 23 CONECT 69 24 CONECT 70 27 CONECT 71 31 CONECT 72 32 CONECT 73 32 CONECT 74 32 CONECT 75 33 CONECT 76 38 CONECT 77 39 CONECT 78 40 CONECT 79 41 CONECT 80 42 MASTER 0 0 0 0 0 0 0 0 80 0 164 0 END SMILES for NP0008390 (Splenocin H)[H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0008390 (Splenocin H)InChI=1S/C31H38N2O9/c1-5-6-11-18(2)16-23-27(42-29(37)21-12-8-7-9-13-21)20(4)41-31(39)25(19(3)40-30(23)38)33-28(36)22-14-10-15-24(26(22)35)32-17-34/h7-10,12-15,17-20,23,25,27,35H,5-6,11,16H2,1-4H3,(H,32,34)(H,33,36)/t18-,19-,20+,23-,25+,27+/m1/s1 3D Structure for NP0008390 (Splenocin H) 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Synonyms |
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Chemical Formula | C31H38N2O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 582.6500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 582.25773 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-[(2R)-2-methylhexyl]-4,9-dioxo-1,5-dioxonan-7-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-[(2R)-2-methylhexyl]-4,9-dioxo-1,5-dioxonan-7-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC(C)C[C@@H]1[C@@H](OC(=O)C2=CC=CC=C2)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H38N2O9/c1-5-6-11-18(2)16-23-27(42-29(37)21-12-8-7-9-13-21)20(4)41-31(39)25(19(3)40-30(23)38)33-28(36)22-14-10-15-24(26(22)35)32-17-34/h7-10,12-15,17-20,23,25,27,35H,5-6,11,16H2,1-4H3,(H,32,34)(H,33,36)/t18?,19-,20+,23-,25+,27+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BFQCYIGAEVFXRO-RTNNLQPISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA010485 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 24685950 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 42626287 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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