Showing NP-Card for Phomanolide A (NP0014981)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 00:07:57 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:18:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0014981 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Phomanolide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Phomanolide A is found in Phoma sp. It was first documented in 2015 (PMID: 26651221). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0014981 (Phomanolide A)Mrv1652307042107083D 80 84 0 0 0 0 999 V2000 5.4311 0.4144 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 -0.8673 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 -2.0340 2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 -3.0705 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 -4.3236 1.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 -2.4325 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1867 -1.0567 0.6198 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7809 -0.6732 1.1024 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9110 -0.6313 -0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4648 -0.4434 0.1039 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2508 -1.0301 1.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1741 -2.3191 1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -0.8679 1.0598 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2969 -2.1990 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 0.1375 1.8563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 0.3593 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 1.2229 2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5881 1.4763 2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 2.3411 3.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3326 0.8603 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7537 0.0078 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5810 -0.6380 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3917 -0.2650 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7323 -1.1648 -0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2462 -0.7076 -0.3480 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2699 0.6372 -0.9132 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6173 0.9268 -2.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6977 1.7345 -3.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -0.2016 -3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 1.9888 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 1.9065 -2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 0.6665 -2.1978 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3715 0.4641 -1.0475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 1.8050 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 0.1207 -1.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 -0.2688 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 0.0211 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 0.7850 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 1.1808 -2.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6936 1.1014 -2.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5334 0.4483 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 1.2988 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 0.4948 3.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -2.2581 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -1.5620 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 0.1754 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -1.5908 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 0.6441 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -0.8919 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -0.4422 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -2.4904 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 -3.0014 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 -2.5314 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 -2.1132 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 1.6925 3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4914 2.0173 4.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3928 1.0758 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6063 -0.1686 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 -0.4688 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 -1.6901 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -0.9389 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 -2.2211 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 -1.5473 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 1.4183 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 1.0027 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 2.0323 -4.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 1.0616 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0427 2.5808 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -1.1967 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 0.1398 -4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 -0.4687 -3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 3.0218 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 2.8363 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 0.8305 -3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.2638 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 2.5583 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 1.7553 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 2.2419 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 -0.3042 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1455 1.8591 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 7 2 1 0 0 0 0 33 9 1 0 0 0 0 36 7 1 0 0 0 0 25 13 1 0 0 0 0 23 16 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 6 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 1 0 0 0 12 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 17 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 6 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 37 79 1 0 0 0 0 40 80 1 0 0 0 0 M END 3D MOL for NP0014981 (Phomanolide A)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 5.4311 0.4144 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 -0.8673 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 -2.0340 2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 -3.0705 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 -4.3236 1.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 -2.4325 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1867 -1.0567 0.6198 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7809 -0.6732 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 -0.6313 -0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4648 -0.4434 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -1.0301 1.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1741 -2.3191 1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -0.8679 1.0598 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2969 -2.1990 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 0.1375 1.8563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 0.3593 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 1.2229 2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5881 1.4763 2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 2.3411 3.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3326 0.8603 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7537 0.0078 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5810 -0.6380 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3917 -0.2650 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7323 -1.1648 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -0.7076 -0.3480 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2699 0.6372 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 0.9268 -2.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6977 1.7345 -3.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -0.2016 -3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 1.9888 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 1.9065 -2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 0.6665 -2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 0.4641 -1.0475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 1.8050 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 0.1207 -1.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 -0.2688 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 0.0211 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 0.7850 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 1.1808 -2.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6936 1.1014 -2.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5334 0.4483 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 1.2988 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 0.4948 3.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -2.2581 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -1.5620 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 0.1754 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -1.5908 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 0.6441 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -0.8919 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -0.4422 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -2.4904 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 -3.0014 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 -2.5314 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 -2.1132 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 1.6925 3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4914 2.0173 4.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3928 1.0758 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6063 -0.1686 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 -0.4688 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 -1.6901 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -0.9389 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 -2.2211 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 -1.5473 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 1.4183 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 1.0027 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 2.0323 -4.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 1.0616 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0427 2.5808 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -1.1967 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 0.1398 -4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 -0.4687 -3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 3.0218 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 2.8363 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 0.8305 -3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.2638 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 2.5583 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 1.7553 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 2.2419 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 -0.3042 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1455 1.8591 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 1 33 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 38 40 1 0 7 2 1 0 33 9 1 0 36 7 1 0 25 13 1 0 23 16 1 0 1 41 1 0 1 42 1 0 1 43 1 0 3 44 1 0 8 45 1 0 8 46 1 0 9 47 1 6 10 48 1 0 10 49 1 0 11 50 1 1 12 51 1 0 14 52 1 0 14 53 1 0 14 54 1 0 17 55 1 0 19 56 1 0 20 57 1 0 22 58 1 0 22 59 1 0 22 60 1 0 24 61 1 0 24 62 1 0 25 63 1 6 26 64 1 0 26 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 29 69 1 0 29 70 1 0 29 71 1 0 30 72 1 0 31 73 1 0 32 74 1 0 32 75 1 0 34 76 1 0 34 77 1 0 34 78 1 0 37 79 1 0 40 80 1 0 M END 3D SDF for NP0014981 (Phomanolide A)Mrv1652307042107083D 80 84 0 0 0 0 999 V2000 5.4311 0.4144 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 -0.8673 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 -2.0340 2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 -3.0705 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 -4.3236 1.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 -2.4325 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1867 -1.0567 0.6198 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7809 -0.6732 1.1024 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9110 -0.6313 -0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4648 -0.4434 0.1039 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2508 -1.0301 1.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1741 -2.3191 1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -0.8679 1.0598 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2969 -2.1990 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 0.1375 1.8563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 0.3593 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 1.2229 2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5881 1.4763 2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 2.3411 3.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3326 0.8603 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7537 0.0078 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5810 -0.6380 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3917 -0.2650 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7323 -1.1648 -0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2462 -0.7076 -0.3480 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2699 0.6372 -0.9132 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6173 0.9268 -2.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6977 1.7345 -3.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -0.2016 -3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 1.9888 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 1.9065 -2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 0.6665 -2.1978 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3715 0.4641 -1.0475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 1.8050 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 0.1207 -1.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 -0.2688 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 0.0211 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 0.7850 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 1.1808 -2.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6936 1.1014 -2.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5334 0.4483 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 1.2988 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 0.4948 3.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -2.2581 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -1.5620 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 0.1754 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -1.5908 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 0.6441 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -0.8919 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -0.4422 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -2.4904 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 -3.0014 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 -2.5314 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 -2.1132 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 1.6925 3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4914 2.0173 4.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3928 1.0758 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6063 -0.1686 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 -0.4688 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 -1.6901 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -0.9389 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 -2.2211 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 -1.5473 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 1.4183 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 1.0027 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 2.0323 -4.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 1.0616 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0427 2.5808 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -1.1967 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 0.1398 -4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 -0.4687 -3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 3.0218 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 2.8363 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 0.8305 -3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.2638 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 2.5583 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 1.7553 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 2.2419 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 -0.3042 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1455 1.8591 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 7 2 1 0 0 0 0 33 9 1 0 0 0 0 36 7 1 0 0 0 0 25 13 1 0 0 0 0 23 16 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 3 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 6 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 1 0 0 0 12 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 17 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 6 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 37 79 1 0 0 0 0 40 80 1 0 0 0 0 M END > <DATABASE_ID> NP0014981 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(\[H])=C1/O[C@@]2(C([H])([H])[H])C([H])([H])\C([H])=C([H])/C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])C4=C(C([H])=C(O[H])C([H])=C4O[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])C([H])([H])[C@@]11OC(=O)C([H])=C1C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C32H40O8/c1-18-10-22(33)14-24-23(18)12-21-16-29(3,4)8-7-9-30(5)20(13-25(34)31(21,6)38-24)17-32(19(2)11-28(37)40-32)26(39-30)15-27(35)36/h7-8,10-11,14-15,20-21,25,33-34H,9,12-13,16-17H2,1-6H3,(H,35,36)/b8-7-,26-15-/t20-,21+,25+,30+,31+,32+/m1/s1 > <INCHI_KEY> OXSJMQHDCNTXLE-JRBNKXKGSA-N > <FORMULA> C32H40O8 > <MOLECULAR_WEIGHT> 552.664 > <EXACT_MASS> 552.272318248 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 80 > <JCHEM_AVERAGE_POLARIZABILITY> 60.58709190848424 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(1'S,2S,2'S,4'R,9'S,11'Z,15'R)-2',20'-dihydroxy-1',3,9',13',13',18'-hexamethyl-5-oxo-5H-8',23'-dioxaspiro[furan-2,6'-tetracyclo[13.8.0.0^{4,9}.0^{17,22}]tricosane]-11',17',19',21'-tetraen-7'-ylidene]acetic acid > <ALOGPS_LOGP> 4.79 > <JCHEM_LOGP> 5.1152182306666685 > <ALOGPS_LOGS> -5.48 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.925580835761506 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.392200830792169 > <JCHEM_PKA_STRONGEST_BASIC> -3.2528873042003923 > <JCHEM_POLAR_SURFACE_AREA> 122.52000000000002 > <JCHEM_REFRACTIVITY> 151.80950000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.84e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'S,2S,2'S,4'R,9'S,11'Z,15'R)-2',20'-dihydroxy-1',3,9',13',13',18'-hexamethyl-5-oxo-8',23'-dioxaspiro[furan-2,6'-tetracyclo[13.8.0.0^{4,9}.0^{17,22}]tricosane]-11',17',19',21'-tetraen-7'-ylideneacetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0014981 (Phomanolide A)RDKit 3D 80 84 0 0 0 0 0 0 0 0999 V2000 5.4311 0.4144 2.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 -0.8673 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 -2.0340 2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 -3.0705 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 -4.3236 1.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 -2.4325 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1867 -1.0567 0.6198 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7809 -0.6732 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 -0.6313 -0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4648 -0.4434 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2508 -1.0301 1.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1741 -2.3191 1.4695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 -0.8679 1.0598 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2969 -2.1990 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2877 0.1375 1.8563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 0.3593 1.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 1.2229 2.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5881 1.4763 2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 2.3411 3.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3326 0.8603 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7537 0.0078 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5810 -0.6380 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3917 -0.2650 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7323 -1.1648 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -0.7076 -0.3480 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2699 0.6372 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6173 0.9268 -2.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6977 1.7345 -3.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 -0.2016 -3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 1.9888 -2.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 1.9065 -2.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 0.6665 -2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 0.4641 -1.0475 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 1.8050 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 0.1207 -1.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 -0.2688 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 0.0211 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 0.7850 -1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 1.1808 -2.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6936 1.1014 -2.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5334 0.4483 2.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 1.2988 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 0.4948 3.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3138 -2.2581 2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 -1.5620 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 0.1754 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -1.5908 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3157 0.6441 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 -0.8919 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -0.4422 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3637 -2.4904 2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 -3.0014 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6797 -2.5314 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 -2.1132 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6239 1.6925 3.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4914 2.0173 4.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3928 1.0758 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6063 -0.1686 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1971 -0.4688 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7110 -1.6901 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 -0.9389 -1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 -2.2211 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8586 -1.5473 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8951 1.4183 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 1.0027 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 2.0323 -4.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5347 1.0616 -3.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0427 2.5808 -2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -1.1967 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 0.1398 -4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 -0.4687 -3.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 3.0218 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 2.8363 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0775 0.8305 -3.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -0.2638 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 2.5583 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 1.7553 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 2.2419 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6014 -0.3042 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1455 1.8591 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 27 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 1 33 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 38 40 1 0 7 2 1 0 33 9 1 0 36 7 1 0 25 13 1 0 23 16 1 0 1 41 1 0 1 42 1 0 1 43 1 0 3 44 1 0 8 45 1 0 8 46 1 0 9 47 1 6 10 48 1 0 10 49 1 0 11 50 1 1 12 51 1 0 14 52 1 0 14 53 1 0 14 54 1 0 17 55 1 0 19 56 1 0 20 57 1 0 22 58 1 0 22 59 1 0 22 60 1 0 24 61 1 0 24 62 1 0 25 63 1 6 26 64 1 0 26 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 29 69 1 0 29 70 1 0 29 71 1 0 30 72 1 0 31 73 1 0 32 74 1 0 32 75 1 0 34 76 1 0 34 77 1 0 34 78 1 0 37 79 1 0 40 80 1 0 M END PDB for NP0014981 (Phomanolide A)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 5.431 0.414 2.392 0.00 0.00 C+0 HETATM 2 C UNK 0 5.100 -0.867 1.737 0.00 0.00 C+0 HETATM 3 C UNK 0 5.595 -2.034 2.084 0.00 0.00 C+0 HETATM 4 C UNK 0 5.047 -3.071 1.224 0.00 0.00 C+0 HETATM 5 O UNK 0 5.311 -4.324 1.278 0.00 0.00 O+0 HETATM 6 O UNK 0 4.198 -2.433 0.350 0.00 0.00 O+0 HETATM 7 C UNK 0 4.187 -1.057 0.620 0.00 0.00 C+0 HETATM 8 C UNK 0 2.781 -0.673 1.102 0.00 0.00 C+0 HETATM 9 C UNK 0 1.911 -0.631 -0.089 0.00 0.00 C+0 HETATM 10 C UNK 0 0.465 -0.443 0.104 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.251 -1.030 1.246 0.00 0.00 C+0 HETATM 12 O UNK 0 0.174 -2.319 1.470 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.728 -0.868 1.060 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.297 -2.199 1.591 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.288 0.138 1.856 0.00 0.00 O+0 HETATM 16 C UNK 0 -3.654 0.359 1.760 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.254 1.223 2.684 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.588 1.476 2.636 0.00 0.00 C+0 HETATM 19 O UNK 0 -6.133 2.341 3.577 0.00 0.00 O+0 HETATM 20 C UNK 0 -6.333 0.860 1.654 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.754 0.008 0.738 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.581 -0.638 -0.304 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.392 -0.265 0.769 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.732 -1.165 -0.183 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.246 -0.708 -0.348 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.270 0.637 -0.913 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.617 0.927 -2.264 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.698 1.734 -3.086 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.444 -0.202 -3.166 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.639 1.989 -2.133 0.00 0.00 C+0 HETATM 31 C UNK 0 0.647 1.907 -2.103 0.00 0.00 C+0 HETATM 32 C UNK 0 1.373 0.667 -2.198 0.00 0.00 C+0 HETATM 33 C UNK 0 2.372 0.464 -1.048 0.00 0.00 C+0 HETATM 34 C UNK 0 2.494 1.805 -0.317 0.00 0.00 C+0 HETATM 35 O UNK 0 3.649 0.121 -1.477 0.00 0.00 O+0 HETATM 36 C UNK 0 4.589 -0.269 -0.577 0.00 0.00 C+0 HETATM 37 C UNK 0 5.886 0.021 -0.707 0.00 0.00 C+0 HETATM 38 C UNK 0 6.353 0.785 -1.846 0.00 0.00 C+0 HETATM 39 O UNK 0 5.559 1.181 -2.716 0.00 0.00 O+0 HETATM 40 O UNK 0 7.694 1.101 -2.008 0.00 0.00 O+0 HETATM 41 H UNK 0 6.533 0.448 2.561 0.00 0.00 H+0 HETATM 42 H UNK 0 5.151 1.299 1.799 0.00 0.00 H+0 HETATM 43 H UNK 0 4.868 0.495 3.359 0.00 0.00 H+0 HETATM 44 H UNK 0 6.314 -2.258 2.887 0.00 0.00 H+0 HETATM 45 H UNK 0 2.459 -1.562 1.723 0.00 0.00 H+0 HETATM 46 H UNK 0 2.771 0.175 1.777 0.00 0.00 H+0 HETATM 47 H UNK 0 2.093 -1.591 -0.652 0.00 0.00 H+0 HETATM 48 H UNK 0 0.316 0.644 0.225 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.022 -0.892 -0.781 0.00 0.00 H+0 HETATM 50 H UNK 0 0.015 -0.442 2.174 0.00 0.00 H+0 HETATM 51 H UNK 0 0.364 -2.490 2.438 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.134 -3.001 0.839 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.680 -2.531 2.479 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.310 -2.113 1.967 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.624 1.692 3.450 0.00 0.00 H+0 HETATM 56 H UNK 0 -6.491 2.017 4.470 0.00 0.00 H+0 HETATM 57 H UNK 0 -7.393 1.076 1.634 0.00 0.00 H+0 HETATM 58 H UNK 0 -7.606 -0.169 -0.302 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.197 -0.469 -1.333 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.711 -1.690 -0.039 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.170 -0.939 -1.198 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.815 -2.221 -0.003 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.859 -1.547 -0.922 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.895 1.418 -0.165 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.339 1.003 -0.970 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.233 2.032 -4.053 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.535 1.062 -3.322 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.043 2.581 -2.495 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.188 -1.197 -2.800 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.782 0.140 -4.010 0.00 0.00 H+0 HETATM 71 H UNK 0 -2.401 -0.469 -3.727 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.031 3.022 -2.025 0.00 0.00 H+0 HETATM 73 H UNK 0 1.232 2.836 -1.998 0.00 0.00 H+0 HETATM 74 H UNK 0 2.078 0.831 -3.091 0.00 0.00 H+0 HETATM 75 H UNK 0 0.945 -0.264 -2.407 0.00 0.00 H+0 HETATM 76 H UNK 0 2.988 2.558 -0.997 0.00 0.00 H+0 HETATM 77 H UNK 0 3.135 1.755 0.562 0.00 0.00 H+0 HETATM 78 H UNK 0 1.535 2.242 -0.046 0.00 0.00 H+0 HETATM 79 H UNK 0 6.601 -0.304 0.026 0.00 0.00 H+0 HETATM 80 H UNK 0 8.146 1.859 -1.484 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 7 CONECT 3 2 4 44 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 8 2 36 CONECT 8 7 9 45 46 CONECT 9 8 10 33 47 CONECT 10 9 11 48 49 CONECT 11 10 12 13 50 CONECT 12 11 51 CONECT 13 11 14 15 25 CONECT 14 13 52 53 54 CONECT 15 13 16 CONECT 16 15 17 23 CONECT 17 16 18 55 CONECT 18 17 19 20 CONECT 19 18 56 CONECT 20 18 21 57 CONECT 21 20 22 23 CONECT 22 21 58 59 60 CONECT 23 21 24 16 CONECT 24 23 25 61 62 CONECT 25 24 26 13 63 CONECT 26 25 27 64 65 CONECT 27 26 28 29 30 CONECT 28 27 66 67 68 CONECT 29 27 69 70 71 CONECT 30 27 31 72 CONECT 31 30 32 73 CONECT 32 31 33 74 75 CONECT 33 32 34 35 9 CONECT 34 33 76 77 78 CONECT 35 33 36 CONECT 36 35 37 7 CONECT 37 36 38 79 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 80 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 3 CONECT 45 8 CONECT 46 8 CONECT 47 9 CONECT 48 10 CONECT 49 10 CONECT 50 11 CONECT 51 12 CONECT 52 14 CONECT 53 14 CONECT 54 14 CONECT 55 17 CONECT 56 19 CONECT 57 20 CONECT 58 22 CONECT 59 22 CONECT 60 22 CONECT 61 24 CONECT 62 24 CONECT 63 25 CONECT 64 26 CONECT 65 26 CONECT 66 28 CONECT 67 28 CONECT 68 28 CONECT 69 29 CONECT 70 29 CONECT 71 29 CONECT 72 30 CONECT 73 31 CONECT 74 32 CONECT 75 32 CONECT 76 34 CONECT 77 34 CONECT 78 34 CONECT 79 37 CONECT 80 40 MASTER 0 0 0 0 0 0 0 0 80 0 168 0 END SMILES for NP0014981 (Phomanolide A)[H]OC(=O)C(\[H])=C1/O[C@@]2(C([H])([H])[H])C([H])([H])\C([H])=C([H])/C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])C([H])([H])C4=C(C([H])=C(O[H])C([H])=C4O[C@]3(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]2([H])C([H])([H])[C@@]11OC(=O)C([H])=C1C([H])([H])[H])C([H])([H])[H] INCHI for NP0014981 (Phomanolide A)InChI=1S/C32H40O8/c1-18-10-22(33)14-24-23(18)12-21-16-29(3,4)8-7-9-30(5)20(13-25(34)31(21,6)38-24)17-32(19(2)11-28(37)40-32)26(39-30)15-27(35)36/h7-8,10-11,14-15,20-21,25,33-34H,9,12-13,16-17H2,1-6H3,(H,35,36)/b8-7-,26-15-/t20-,21+,25+,30+,31+,32+/m1/s1 3D Structure for NP0014981 (Phomanolide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C32H40O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 552.6640 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 552.27232 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(1'S,2S,2'S,4'R,9'S,11'Z,15'R)-2',20'-dihydroxy-1',3,9',13',13',18'-hexamethyl-5-oxo-5H-8',23'-dioxaspiro[furan-2,6'-tetracyclo[13.8.0.0^{4,9}.0^{17,22}]tricosane]-11',17',19',21'-tetraen-7'-ylidene]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'S,2S,2'S,4'R,9'S,11'Z,15'R)-2',20'-dihydroxy-1',3,9',13',13',18'-hexamethyl-5-oxo-8',23'-dioxaspiro[furan-2,6'-tetracyclo[13.8.0.0^{4,9}.0^{17,22}]tricosane]-11',17',19',21'-tetraen-7'-ylideneacetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1=CC(=O)O[C@@]11C[C@H]2C[C@H](O)[C@@]3(C)OC4=C(C[C@H]3CC(C)(C)\C=C/C[C@]2(C)O\C1=C/C(O)=O)C(C)=CC(O)=C4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C32H40O8/c1-18-10-22(33)14-24-23(18)12-21-16-29(3,4)8-7-9-30(5)20(13-25(34)31(21,6)38-24)17-32(19(2)11-28(37)40-32)26(39-30)15-27(35)36/h7-8,10-11,14-15,20-21,25,33-34H,9,12-13,16-17H2,1-6H3,(H,35,36)/b8-7-,26-15-/t20-,21+,25+,30+,31+,32+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | OXSJMQHDCNTXLE-JRBNKXKGSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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