Showing NP-Card for Amphidinolide T2 (NP0025524)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:37:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025524 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Amphidinolide T2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Amphidinolide T2 is found in Amphidinium sp. It was first documented in 2010 (PMID: 20803588). Based on a literature review very few articles have been published on Amphidinolide T2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025524 (Amphidinolide T2)Mrv1652306192119373D 76 77 0 0 0 0 999 V2000 1.5167 -2.3869 -1.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 -2.0276 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -0.8319 -1.7627 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4046 -0.4925 -3.2681 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9983 -1.6162 -4.1345 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9144 -1.2878 -5.6295 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5756 -2.3424 -6.5236 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8941 -3.7020 -6.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -1.8944 -7.8777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 0.6811 -3.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 1.8860 -3.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 2.0505 -3.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 3.0133 -3.2608 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5630 2.9652 -4.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 2.9445 -1.9381 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5227 3.2502 -0.7227 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2529 2.9612 0.5900 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4814 3.4168 1.8371 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0582 2.8522 1.9580 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1182 1.4135 1.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 0.8157 3.0700 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3427 1.9266 4.1089 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6637 3.1521 3.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3270 4.4637 3.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 0.1968 2.8500 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7967 -0.7577 1.6575 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1594 -1.1943 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 -2.0022 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -2.9402 2.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 -2.0532 1.1877 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4368 -2.7331 2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 -2.8213 -0.1393 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0182 -1.8258 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -3.2455 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 0.0459 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -0.9674 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -0.2972 -3.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 -2.5539 -3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 -1.7649 -3.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -0.3193 -5.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 -1.1609 -5.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -2.4544 -6.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -4.1636 -5.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 -4.3815 -7.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -3.6181 -6.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -1.0453 -7.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 3.9574 -3.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2093 3.8489 -4.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 2.9380 -5.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 2.0793 -4.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 3.6664 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 1.9509 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 2.6423 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 4.3015 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 1.8865 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 3.4675 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 4.5124 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 3.1095 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 3.2249 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 0.0357 3.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 2.0212 4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 1.7567 4.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 3.1539 3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 4.5898 4.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 4.5078 4.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 5.3115 3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 0.9851 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -0.3187 3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -0.2595 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -1.9298 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -1.0299 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -3.7835 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -2.2341 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 -2.6996 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 -3.1136 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -3.7624 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 32 1 0 0 0 0 19 20 1 0 0 0 0 2 1 2 3 0 0 0 15 13 1 0 0 0 0 32 30 1 0 0 0 0 17 16 1 0 0 0 0 30 28 1 0 0 0 0 13 11 1 0 0 0 0 28 29 2 0 0 0 0 18 17 1 0 0 0 0 28 26 1 0 0 0 0 20 21 1 0 0 0 0 26 25 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 6 7 1 0 0 0 0 23 19 1 0 0 0 0 7 8 1 0 0 0 0 11 10 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 26 27 1 0 0 0 0 16 15 1 0 0 0 0 30 31 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 19 18 1 0 0 0 0 21 25 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 13 47 1 1 0 0 0 19 59 1 6 0 0 0 21 60 1 1 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 6 0 0 0 4 37 1 6 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 30 71 1 6 0 0 0 26 69 1 6 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 1 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 27 70 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 M END 3D MOL for NP0025524 (Amphidinolide T2)RDKit 3D 76 77 0 0 0 0 0 0 0 0999 V2000 1.5167 -2.3869 -1.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 -2.0276 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -0.8319 -1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 -0.4925 -3.2681 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9983 -1.6162 -4.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 -1.2878 -5.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 -2.3424 -6.5236 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8941 -3.7020 -6.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -1.8944 -7.8777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 0.6811 -3.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 1.8860 -3.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 2.0505 -3.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 3.0133 -3.2608 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5630 2.9652 -4.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 2.9445 -1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 3.2502 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 2.9612 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 3.4168 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 2.8522 1.9580 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1182 1.4135 1.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 0.8157 3.0700 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3427 1.9266 4.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 3.1521 3.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3270 4.4637 3.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 0.1968 2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 -0.7577 1.6575 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1594 -1.1943 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 -2.0022 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -2.9402 2.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 -2.0532 1.1877 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4368 -2.7331 2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 -2.8213 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -1.8258 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -3.2455 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 0.0459 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -0.9674 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -0.2972 -3.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 -2.5539 -3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 -1.7649 -3.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -0.3193 -5.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 -1.1609 -5.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -2.4544 -6.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -4.1636 -5.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 -4.3815 -7.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -3.6181 -6.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -1.0453 -7.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 3.9574 -3.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2093 3.8489 -4.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 2.9380 -5.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 2.0793 -4.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 3.6664 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 1.9509 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 2.6423 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 4.3015 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 1.8865 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 3.4675 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 4.5124 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 3.1095 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 3.2249 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 0.0357 3.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 2.0212 4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 1.7567 4.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 3.1539 3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 4.5898 4.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 4.5078 4.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 5.3115 3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 0.9851 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -0.3187 3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -0.2595 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -1.9298 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -1.0299 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -3.7835 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -2.2341 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 -2.6996 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 -3.1136 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -3.7624 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 3 2 1 0 2 32 1 0 19 20 1 0 2 1 2 3 15 13 1 0 32 30 1 0 17 16 1 0 30 28 1 0 13 11 1 0 28 29 2 0 18 17 1 0 28 26 1 0 20 21 1 0 26 25 1 0 21 22 1 0 5 6 1 0 22 23 1 0 6 7 1 0 23 19 1 0 7 8 1 0 11 10 1 0 7 9 1 0 4 10 1 0 26 27 1 0 16 15 1 0 30 31 1 0 4 5 1 0 23 24 1 0 11 12 2 0 13 14 1 0 19 18 1 0 21 25 1 0 18 57 1 0 18 58 1 0 17 55 1 0 17 56 1 0 16 53 1 0 16 54 1 0 15 51 1 0 15 52 1 0 13 47 1 1 19 59 1 6 21 60 1 1 22 61 1 0 22 62 1 0 23 63 1 6 4 37 1 6 5 38 1 0 5 39 1 0 3 35 1 0 3 36 1 0 32 75 1 0 32 76 1 0 1 33 1 0 1 34 1 0 30 71 1 6 26 69 1 6 25 67 1 0 25 68 1 0 6 40 1 0 6 41 1 0 7 42 1 1 8 43 1 0 8 44 1 0 8 45 1 0 9 46 1 0 27 70 1 0 31 72 1 0 31 73 1 0 31 74 1 0 24 64 1 0 24 65 1 0 24 66 1 0 14 48 1 0 14 49 1 0 14 50 1 0 M END 3D SDF for NP0025524 (Amphidinolide T2)Mrv1652306192119373D 76 77 0 0 0 0 999 V2000 1.5167 -2.3869 -1.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 -2.0276 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -0.8319 -1.7627 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4046 -0.4925 -3.2681 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9983 -1.6162 -4.1345 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9144 -1.2878 -5.6295 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5756 -2.3424 -6.5236 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8941 -3.7020 -6.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -1.8944 -7.8777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 0.6811 -3.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 1.8860 -3.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 2.0505 -3.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 3.0133 -3.2608 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5630 2.9652 -4.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 2.9445 -1.9381 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5227 3.2502 -0.7227 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2529 2.9612 0.5900 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4814 3.4168 1.8371 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0582 2.8522 1.9580 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1182 1.4135 1.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 0.8157 3.0700 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3427 1.9266 4.1089 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6637 3.1521 3.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3270 4.4637 3.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 0.1968 2.8500 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7967 -0.7577 1.6575 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1594 -1.1943 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 -2.0022 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -2.9402 2.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 -2.0532 1.1877 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4368 -2.7331 2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 -2.8213 -0.1393 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0182 -1.8258 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -3.2455 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 0.0459 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -0.9674 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -0.2972 -3.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 -2.5539 -3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 -1.7649 -3.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -0.3193 -5.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 -1.1609 -5.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -2.4544 -6.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -4.1636 -5.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 -4.3815 -7.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -3.6181 -6.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -1.0453 -7.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 3.9574 -3.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2093 3.8489 -4.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 2.9380 -5.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 2.0793 -4.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 3.6664 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 1.9509 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 2.6423 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 4.3015 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 1.8865 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 3.4675 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 4.5124 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 3.1095 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 3.2249 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 0.0357 3.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 2.0212 4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 1.7567 4.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 3.1539 3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 4.5898 4.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 4.5078 4.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 5.3115 3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 0.9851 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -0.3187 3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -0.2595 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -1.9298 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -1.0299 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -3.7835 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -2.2341 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 -2.6996 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 -3.1136 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -3.7624 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 32 1 0 0 0 0 19 20 1 0 0 0 0 2 1 2 3 0 0 0 15 13 1 0 0 0 0 32 30 1 0 0 0 0 17 16 1 0 0 0 0 30 28 1 0 0 0 0 13 11 1 0 0 0 0 28 29 2 0 0 0 0 18 17 1 0 0 0 0 28 26 1 0 0 0 0 20 21 1 0 0 0 0 26 25 1 0 0 0 0 21 22 1 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 6 7 1 0 0 0 0 23 19 1 0 0 0 0 7 8 1 0 0 0 0 11 10 1 0 0 0 0 7 9 1 0 0 0 0 4 10 1 0 0 0 0 26 27 1 0 0 0 0 16 15 1 0 0 0 0 30 31 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 19 18 1 0 0 0 0 21 25 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 13 47 1 1 0 0 0 19 59 1 6 0 0 0 21 60 1 1 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 6 0 0 0 4 37 1 6 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 30 71 1 6 0 0 0 26 69 1 6 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 1 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 27 70 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 M END > <DATABASE_ID> NP0025524 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=C([H])[H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H44O6/c1-16-12-19(4)25(29)23(28)15-22-14-18(3)24(31-22)9-7-6-8-17(2)26(30)32-21(13-16)11-10-20(5)27/h17-24,27-28H,1,6-15H2,2-5H3/t17-,18-,19+,20-,21+,22+,23+,24-/m0/s1 > <INCHI_KEY> TWPJXTSLRRAQJK-IYJLHAMFSA-N > <FORMULA> C26H44O6 > <MOLECULAR_WEIGHT> 452.632 > <EXACT_MASS> 452.313789137 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 51.79033303668494 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,6S,9R,13R,15R,17R,19S)-15-hydroxy-9-[(3S)-3-hydroxybutyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione > <ALOGPS_LOGP> 3.33 > <JCHEM_LOGP> 4.392582643000001 > <ALOGPS_LOGS> -4.69 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.661625525481472 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.315401047688244 > <JCHEM_PKA_STRONGEST_BASIC> -2.510238157935106 > <JCHEM_POLAR_SURFACE_AREA> 93.06 > <JCHEM_REFRACTIVITY> 124.47899999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.19e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,6S,9R,13R,15R,17R,19S)-15-hydroxy-9-[(3S)-3-hydroxybutyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025524 (Amphidinolide T2)RDKit 3D 76 77 0 0 0 0 0 0 0 0999 V2000 1.5167 -2.3869 -1.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3182 -2.0276 -1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -0.8319 -1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 -0.4925 -3.2681 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9983 -1.6162 -4.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 -1.2878 -5.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 -2.3424 -6.5236 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8941 -3.7020 -6.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -1.8944 -7.8777 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 0.6811 -3.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 1.8860 -3.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5941 2.0505 -3.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 3.0133 -3.2608 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5630 2.9652 -4.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 2.9445 -1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 3.2502 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 2.9612 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4814 3.4168 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 2.8522 1.9580 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1182 1.4135 1.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 0.8157 3.0700 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3427 1.9266 4.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 3.1521 3.2767 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3270 4.4637 3.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 0.1968 2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 -0.7577 1.6575 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1594 -1.1943 1.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 -2.0022 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -2.9402 2.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 -2.0532 1.1877 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4368 -2.7331 2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 -2.8213 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -1.8258 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -3.2455 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 0.0459 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 -0.9674 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 -0.2972 -3.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4704 -2.5539 -3.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0525 -1.7649 -3.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -0.3193 -5.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1352 -1.1609 -5.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -2.4544 -6.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -4.1636 -5.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3345 -4.3815 -7.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -3.6181 -6.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -1.0453 -7.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 3.9574 -3.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2093 3.8489 -4.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 2.9380 -5.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 2.0793 -4.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 3.6664 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 1.9509 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 2.6423 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 4.3015 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 1.8865 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2262 3.4675 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 4.5124 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 3.1095 2.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 3.2249 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 0.0357 3.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 2.0212 4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 1.7567 4.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 3.1539 3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 4.5898 4.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 4.5078 4.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 5.3115 3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 0.9851 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -0.3187 3.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 -0.2595 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -1.9298 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -1.0299 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -3.7835 2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -2.2341 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 -2.6996 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 -3.1136 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -3.7624 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 4 3 1 0 3 2 1 0 2 32 1 0 19 20 1 0 2 1 2 3 15 13 1 0 32 30 1 0 17 16 1 0 30 28 1 0 13 11 1 0 28 29 2 0 18 17 1 0 28 26 1 0 20 21 1 0 26 25 1 0 21 22 1 0 5 6 1 0 22 23 1 0 6 7 1 0 23 19 1 0 7 8 1 0 11 10 1 0 7 9 1 0 4 10 1 0 26 27 1 0 16 15 1 0 30 31 1 0 4 5 1 0 23 24 1 0 11 12 2 0 13 14 1 0 19 18 1 0 21 25 1 0 18 57 1 0 18 58 1 0 17 55 1 0 17 56 1 0 16 53 1 0 16 54 1 0 15 51 1 0 15 52 1 0 13 47 1 1 19 59 1 6 21 60 1 1 22 61 1 0 22 62 1 0 23 63 1 6 4 37 1 6 5 38 1 0 5 39 1 0 3 35 1 0 3 36 1 0 32 75 1 0 32 76 1 0 1 33 1 0 1 34 1 0 30 71 1 6 26 69 1 6 25 67 1 0 25 68 1 0 6 40 1 0 6 41 1 0 7 42 1 1 8 43 1 0 8 44 1 0 8 45 1 0 9 46 1 0 27 70 1 0 31 72 1 0 31 73 1 0 31 74 1 0 24 64 1 0 24 65 1 0 24 66 1 0 14 48 1 0 14 49 1 0 14 50 1 0 M END PDB for NP0025524 (Amphidinolide T2)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 1.517 -2.387 -1.747 0.00 0.00 C+0 HETATM 2 C UNK 0 0.318 -2.028 -1.257 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.466 -0.832 -1.763 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.405 -0.493 -3.268 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.998 -1.616 -4.135 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.914 -1.288 -5.630 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.576 -2.342 -6.524 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.894 -3.702 -6.464 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.516 -1.894 -7.878 0.00 0.00 O+0 HETATM 10 O UNK 0 -1.228 0.681 -3.467 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.611 1.886 -3.326 0.00 0.00 C+0 HETATM 12 O UNK 0 0.594 2.050 -3.191 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.627 3.013 -3.261 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.563 2.965 -4.466 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.408 2.945 -1.938 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.523 3.250 -0.723 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.253 2.961 0.590 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.481 3.417 1.837 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.058 2.852 1.958 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.118 1.414 1.847 0.00 0.00 O+0 HETATM 21 C UNK 0 0.337 0.816 3.070 0.00 0.00 C+0 HETATM 22 C UNK 0 0.343 1.927 4.109 0.00 0.00 C+0 HETATM 23 C UNK 0 0.664 3.152 3.277 0.00 0.00 C+0 HETATM 24 C UNK 0 0.327 4.464 3.965 0.00 0.00 C+0 HETATM 25 C UNK 0 1.720 0.197 2.850 0.00 0.00 C+0 HETATM 26 C UNK 0 1.797 -0.758 1.658 0.00 0.00 C+0 HETATM 27 O UNK 0 3.159 -1.194 1.542 0.00 0.00 O+0 HETATM 28 C UNK 0 0.931 -2.002 1.865 0.00 0.00 C+0 HETATM 29 O UNK 0 1.358 -2.940 2.548 0.00 0.00 O+0 HETATM 30 C UNK 0 -0.434 -2.053 1.188 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.437 -2.733 2.122 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.332 -2.821 -0.139 0.00 0.00 C+0 HETATM 33 H UNK 0 2.018 -1.826 -2.529 0.00 0.00 H+0 HETATM 34 H UNK 0 2.057 -3.245 -1.356 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.154 0.046 -1.182 0.00 0.00 H+0 HETATM 36 H UNK 0 -1.526 -0.967 -1.506 0.00 0.00 H+0 HETATM 37 H UNK 0 0.626 -0.297 -3.589 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.470 -2.554 -3.937 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.053 -1.765 -3.869 0.00 0.00 H+0 HETATM 40 H UNK 0 -1.391 -0.319 -5.827 0.00 0.00 H+0 HETATM 41 H UNK 0 0.135 -1.161 -5.925 0.00 0.00 H+0 HETATM 42 H UNK 0 -2.633 -2.454 -6.260 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.990 -4.164 -5.477 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.335 -4.381 -7.202 0.00 0.00 H+0 HETATM 45 H UNK 0 0.170 -3.618 -6.712 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.987 -1.045 -7.928 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.069 3.957 -3.309 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.209 3.849 -4.488 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.993 2.938 -5.401 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.207 2.079 -4.445 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.234 3.666 -1.961 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.859 1.951 -1.820 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.614 2.642 -0.765 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.213 4.301 -0.756 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.462 1.887 0.661 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.226 3.467 0.586 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.442 4.512 1.844 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.072 3.110 2.709 0.00 0.00 H+0 HETATM 59 H UNK 0 0.551 3.225 1.127 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.374 0.036 3.360 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.658 2.021 4.548 0.00 0.00 H+0 HETATM 62 H UNK 0 1.052 1.757 4.925 0.00 0.00 H+0 HETATM 63 H UNK 0 1.744 3.154 3.075 0.00 0.00 H+0 HETATM 64 H UNK 0 0.940 4.590 4.864 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.721 4.508 4.277 0.00 0.00 H+0 HETATM 66 H UNK 0 0.525 5.311 3.302 0.00 0.00 H+0 HETATM 67 H UNK 0 2.465 0.985 2.683 0.00 0.00 H+0 HETATM 68 H UNK 0 2.038 -0.319 3.766 0.00 0.00 H+0 HETATM 69 H UNK 0 1.540 -0.260 0.720 0.00 0.00 H+0 HETATM 70 H UNK 0 3.262 -1.930 2.179 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.785 -1.030 1.022 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.178 -3.784 2.295 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.465 -2.234 3.096 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.445 -2.700 1.696 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.335 -3.114 -0.479 0.00 0.00 H+0 HETATM 76 H UNK 0 0.211 -3.762 0.021 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 3 32 1 CONECT 3 4 2 35 36 CONECT 4 3 10 5 37 CONECT 5 6 4 38 39 CONECT 6 5 7 40 41 CONECT 7 6 8 9 42 CONECT 8 7 43 44 45 CONECT 9 7 46 CONECT 10 11 4 CONECT 11 13 10 12 CONECT 12 11 CONECT 13 15 11 14 47 CONECT 14 13 48 49 50 CONECT 15 13 16 51 52 CONECT 16 17 15 53 54 CONECT 17 16 18 55 56 CONECT 18 17 19 57 58 CONECT 19 20 23 18 59 CONECT 20 19 21 CONECT 21 20 22 25 60 CONECT 22 21 23 61 62 CONECT 23 22 19 24 63 CONECT 24 23 64 65 66 CONECT 25 26 21 67 68 CONECT 26 28 25 27 69 CONECT 27 26 70 CONECT 28 30 29 26 CONECT 29 28 CONECT 30 32 28 31 71 CONECT 31 30 72 73 74 CONECT 32 2 30 75 76 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 5 CONECT 39 5 CONECT 40 6 CONECT 41 6 CONECT 42 7 CONECT 43 8 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 13 CONECT 48 14 CONECT 49 14 CONECT 50 14 CONECT 51 15 CONECT 52 15 CONECT 53 16 CONECT 54 16 CONECT 55 17 CONECT 56 17 CONECT 57 18 CONECT 58 18 CONECT 59 19 CONECT 60 21 CONECT 61 22 CONECT 62 22 CONECT 63 23 CONECT 64 24 CONECT 65 24 CONECT 66 24 CONECT 67 25 CONECT 68 25 CONECT 69 26 CONECT 70 27 CONECT 71 30 CONECT 72 31 CONECT 73 31 CONECT 74 31 CONECT 75 32 CONECT 76 32 MASTER 0 0 0 0 0 0 0 0 76 0 154 0 END SMILES for NP0025524 (Amphidinolide T2)[H]O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=C([H])[H])C1([H])[H] INCHI for NP0025524 (Amphidinolide T2)InChI=1S/C26H44O6/c1-16-12-19(4)25(29)23(28)15-22-14-18(3)24(31-22)9-7-6-8-17(2)26(30)32-21(13-16)11-10-20(5)27/h17-24,27-28H,1,6-15H2,2-5H3/t17-,18-,19+,20-,21+,22+,23+,24-/m0/s1 3D Structure for NP0025524 (Amphidinolide T2) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H44O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 452.6320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 452.31379 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,6S,9R,13R,15R,17R,19S)-15-hydroxy-9-[(3S)-3-hydroxybutyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,6S,9R,13R,15R,17R,19S)-15-hydroxy-9-[(3S)-3-hydroxybutyl]-6,13,19-trimethyl-11-methylidene-8,20-dioxabicyclo[15.2.1]icosane-7,14-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])O[C@]([H])(C([H])([H])[C@]2([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C(=C([H])[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H44O6/c1-16-12-19(4)25(29)23(28)15-22-14-18(3)24(31-22)9-7-6-8-17(2)26(30)32-21(13-16)11-10-20(5)27/h17-24,27-28H,1,6-15H2,2-5H3/t17-,18-,19+,20-,21+,22+,23+,24-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TWPJXTSLRRAQJK-IYJLHAMFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8542072 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10366624 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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