Showing NP-Card for zafaral (NP0027711)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 19:47:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:53:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0027711 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | zafaral | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | zafaral is found in Azadirachta indica and Azadiractica indica. It was first documented in 2004 (Siddiqui, B. S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0027711 (zafaral)Mrv1652306192121473D 75 78 0 0 0 0 999 V2000 -3.4129 -4.1803 -5.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9771 -2.8168 -5.4638 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8938 -2.9149 -4.3678 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6370 -3.4913 -4.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -4.4538 -4.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -1.5438 -3.7024 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7077 -0.6148 -4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -0.5604 -5.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 0.3251 -3.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 -0.1195 -2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 -1.4954 -2.2517 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0529 -2.6105 -2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -1.5266 -1.2014 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7345 -1.1807 0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4583 -0.2892 0.3181 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1995 0.3670 1.7424 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3185 1.3451 2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 -0.7158 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 -0.6454 3.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 0.5346 4.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 0.6827 5.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 1.5199 3.1335 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2486 2.9130 3.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3092 1.5552 3.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 1.0287 1.7238 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3595 2.0556 0.5536 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6812 2.6118 0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 3.8839 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 1.3773 -0.8215 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1251 0.3698 -1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 0.6487 -1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -0.4527 -1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 1.6324 -2.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 0.6750 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4065 1.7546 -0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -4.7025 -6.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 -4.0605 -6.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 -4.8128 -5.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -2.2107 -6.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 -2.3148 -5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 -3.6218 -3.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -3.0006 -5.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -1.0079 -3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 1.2470 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 -3.5987 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -2.5808 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -2.5508 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 -2.5090 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -0.8141 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 -2.1314 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 -0.7369 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -1.0042 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 2.3604 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 1.4293 3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 1.0306 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -1.5773 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -1.4091 4.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 3.2318 4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 2.9342 3.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 3.6761 2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 0.6237 2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 2.3897 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 1.6726 4.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 0.2105 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 2.8713 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 3.8341 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 4.6148 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 4.2136 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 2.1389 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -1.3824 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 -0.1958 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 -0.5731 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 2.5450 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 1.3303 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 2.2712 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 34 10 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 20 22 1 0 0 0 0 10 9 2 0 0 0 0 9 7 1 0 0 0 0 7 6 1 0 0 0 0 6 11 1 0 0 0 0 16 15 1 0 0 0 0 7 8 2 0 0 0 0 25 26 1 0 0 0 0 20 21 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 6 3 1 0 0 0 0 15 34 1 0 0 0 0 11 12 1 1 0 0 0 22 25 1 0 0 0 0 3 2 1 0 0 0 0 16 18 1 0 0 0 0 2 1 1 0 0 0 0 16 25 1 0 0 0 0 3 4 1 0 0 0 0 22 23 1 1 0 0 0 4 5 2 0 0 0 0 20 19 1 0 0 0 0 4 42 1 0 0 0 0 16 17 1 1 0 0 0 22 24 1 0 0 0 0 34 35 1 1 0 0 0 19 18 2 0 0 0 0 30 31 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 11 10 1 0 0 0 0 27 28 1 0 0 0 0 15 14 1 0 0 0 0 31 33 2 0 0 0 0 19 57 1 0 0 0 0 18 56 1 0 0 0 0 25 64 1 6 0 0 0 26 65 1 1 0 0 0 29 69 1 6 0 0 0 15 52 1 6 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 9 44 1 0 0 0 0 6 43 1 1 0 0 0 3 41 1 1 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 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 M END 3D MOL for NP0027711 (zafaral)RDKit 3D 75 78 0 0 0 0 0 0 0 0999 V2000 -3.4129 -4.1803 -5.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9771 -2.8168 -5.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 -2.9149 -4.3678 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6370 -3.4913 -4.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -4.4538 -4.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -1.5438 -3.7024 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7077 -0.6148 -4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -0.5604 -5.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 0.3251 -3.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 -0.1195 -2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 -1.4954 -2.2517 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0529 -2.6105 -2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -1.5266 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 -1.1807 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -0.2892 0.3181 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1995 0.3670 1.7424 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3185 1.3451 2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 -0.7158 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 -0.6454 3.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 0.5346 4.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 0.6827 5.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 1.5199 3.1335 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2486 2.9130 3.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3092 1.5552 3.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 1.0287 1.7238 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3595 2.0556 0.5536 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6812 2.6118 0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 3.8839 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 1.3773 -0.8215 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1251 0.3698 -1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 0.6487 -1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -0.4527 -1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 1.6324 -2.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 0.6750 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4065 1.7546 -0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -4.7025 -6.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 -4.0605 -6.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 -4.8128 -5.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -2.2107 -6.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 -2.3148 -5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 -3.6218 -3.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -3.0006 -5.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -1.0079 -3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 1.2470 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 -3.5987 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -2.5808 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -2.5508 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 -2.5090 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -0.8141 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 -2.1314 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 -0.7369 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -1.0042 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 2.3604 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 1.4293 3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 1.0306 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -1.5773 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -1.4091 4.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 3.2318 4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 2.9342 3.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 3.6761 2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 0.6237 2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 2.3897 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 1.6726 4.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 0.2105 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 2.8713 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 3.8341 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 4.6148 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 4.2136 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 2.1389 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -1.3824 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 -0.1958 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 -0.5731 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 2.5450 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 1.3303 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 2.2712 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 34 10 1 0 11 13 1 0 13 14 1 0 20 22 1 0 10 9 2 0 9 7 1 0 7 6 1 0 6 11 1 0 16 15 1 0 7 8 2 0 25 26 1 0 20 21 2 0 26 29 1 0 29 30 1 0 29 34 1 0 6 3 1 0 15 34 1 0 11 12 1 1 22 25 1 0 3 2 1 0 16 18 1 0 2 1 1 0 16 25 1 0 3 4 1 0 22 23 1 1 4 5 2 0 20 19 1 0 4 42 1 0 16 17 1 1 22 24 1 0 34 35 1 1 19 18 2 0 30 31 1 0 26 27 1 0 31 32 1 0 11 10 1 0 27 28 1 0 15 14 1 0 31 33 2 0 19 57 1 0 18 56 1 0 25 64 1 6 26 65 1 1 29 69 1 6 15 52 1 6 13 48 1 0 13 49 1 0 14 50 1 0 14 51 1 0 23 58 1 0 23 59 1 0 23 60 1 0 24 61 1 0 24 62 1 0 24 63 1 0 9 44 1 0 6 43 1 1 3 41 1 1 12 45 1 0 12 46 1 0 12 47 1 0 2 39 1 0 2 40 1 0 1 36 1 0 1 37 1 0 1 38 1 0 17 53 1 0 17 54 1 0 17 55 1 0 35 73 1 0 35 74 1 0 35 75 1 0 32 70 1 0 32 71 1 0 32 72 1 0 28 66 1 0 28 67 1 0 28 68 1 0 M END 3D SDF for NP0027711 (zafaral)Mrv1652306192121473D 75 78 0 0 0 0 999 V2000 -3.4129 -4.1803 -5.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9771 -2.8168 -5.4638 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8938 -2.9149 -4.3678 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6370 -3.4913 -4.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -4.4538 -4.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -1.5438 -3.7024 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7077 -0.6148 -4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -0.5604 -5.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 0.3251 -3.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 -0.1195 -2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 -1.4954 -2.2517 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0529 -2.6105 -2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -1.5266 -1.2014 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7345 -1.1807 0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4583 -0.2892 0.3181 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1995 0.3670 1.7424 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3185 1.3451 2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 -0.7158 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 -0.6454 3.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 0.5346 4.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 0.6827 5.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 1.5199 3.1335 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2486 2.9130 3.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3092 1.5552 3.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 1.0287 1.7238 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3595 2.0556 0.5536 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6812 2.6118 0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 3.8839 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 1.3773 -0.8215 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1251 0.3698 -1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 0.6487 -1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -0.4527 -1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 1.6324 -2.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 0.6750 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4065 1.7546 -0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -4.7025 -6.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 -4.0605 -6.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 -4.8128 -5.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -2.2107 -6.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 -2.3148 -5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 -3.6218 -3.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -3.0006 -5.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -1.0079 -3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 1.2470 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 -3.5987 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -2.5808 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -2.5508 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 -2.5090 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -0.8141 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 -2.1314 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 -0.7369 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -1.0042 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 2.3604 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 1.4293 3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 1.0306 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -1.5773 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -1.4091 4.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 3.2318 4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 2.9342 3.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 3.6761 2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 0.6237 2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 2.3897 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 1.6726 4.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 0.2105 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 2.8713 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 3.8341 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 4.6148 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 4.2136 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 2.1389 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -1.3824 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 -0.1958 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 -0.5731 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 2.5450 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 1.3303 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 2.2712 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 34 10 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 20 22 1 0 0 0 0 10 9 2 0 0 0 0 9 7 1 0 0 0 0 7 6 1 0 0 0 0 6 11 1 0 0 0 0 16 15 1 0 0 0 0 7 8 2 0 0 0 0 25 26 1 0 0 0 0 20 21 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 6 3 1 0 0 0 0 15 34 1 0 0 0 0 11 12 1 1 0 0 0 22 25 1 0 0 0 0 3 2 1 0 0 0 0 16 18 1 0 0 0 0 2 1 1 0 0 0 0 16 25 1 0 0 0 0 3 4 1 0 0 0 0 22 23 1 1 0 0 0 4 5 2 0 0 0 0 20 19 1 0 0 0 0 4 42 1 0 0 0 0 16 17 1 1 0 0 0 22 24 1 0 0 0 0 34 35 1 1 0 0 0 19 18 2 0 0 0 0 30 31 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 11 10 1 0 0 0 0 27 28 1 0 0 0 0 15 14 1 0 0 0 0 31 33 2 0 0 0 0 19 57 1 0 0 0 0 18 56 1 0 0 0 0 25 64 1 6 0 0 0 26 65 1 1 0 0 0 29 69 1 6 0 0 0 15 52 1 6 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 9 44 1 0 0 0 0 6 43 1 1 0 0 0 3 41 1 1 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 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 M END > <DATABASE_ID> NP0027711 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H40O6/c1-9-17(15-30)22-18(32)14-20-27(22,5)12-10-19-28(6)13-11-21(33)26(3,4)24(28)23(34-8)25(29(19,20)7)35-16(2)31/h11,13-15,17,19,22-25H,9-10,12H2,1-8H3/t17-,19+,22+,23+,24-,25+,27+,28+,29+/m0/s1 > <INCHI_KEY> YNXQXJIXLIRWJC-UHNSJZAJSA-N > <FORMULA> C29H40O6 > <MOLECULAR_WEIGHT> 484.633 > <EXACT_MASS> 484.282489008 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 75 > <JCHEM_AVERAGE_POLARIZABILITY> 53.576537455903406 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2R,7R,8R,9S,10R,14S,15S)-8-methoxy-2,6,6,10,15-pentamethyl-5,13-dioxo-14-[(2R)-1-oxobutan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate > <ALOGPS_LOGP> 4.28 > <JCHEM_LOGP> 4.166630668666669 > <ALOGPS_LOGS> -5.45 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 15.94143508947089 > <JCHEM_PKA_STRONGEST_BASIC> -4.07557991807168 > <JCHEM_POLAR_SURFACE_AREA> 86.74000000000001 > <JCHEM_REFRACTIVITY> 133.9933 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.73e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,7R,8R,9S,10R,14S,15S)-8-methoxy-2,6,6,10,15-pentamethyl-5,13-dioxo-14-[(2R)-1-oxobutan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0027711 (zafaral)RDKit 3D 75 78 0 0 0 0 0 0 0 0999 V2000 -3.4129 -4.1803 -5.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9771 -2.8168 -5.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 -2.9149 -4.3678 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6370 -3.4913 -4.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0394 -4.4538 -4.5239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6679 -1.5438 -3.7024 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7077 -0.6148 -4.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -0.5604 -5.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 0.3251 -3.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 -0.1195 -2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 -1.4954 -2.2517 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0529 -2.6105 -2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -1.5266 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 -1.1807 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -0.2892 0.3181 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1995 0.3670 1.7424 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3185 1.3451 2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1817 -0.7158 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5372 -0.6454 3.9388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 0.5346 4.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 0.6827 5.4198 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 1.5199 3.1335 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2486 2.9130 3.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3092 1.5552 3.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 1.0287 1.7238 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3595 2.0556 0.5536 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6812 2.6118 0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 3.8839 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 1.3773 -0.8215 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1251 0.3698 -1.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 0.6487 -1.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -0.4527 -1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 1.6324 -2.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 0.6750 -0.9088 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4065 1.7546 -0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 -4.7025 -6.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 -4.0605 -6.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 -4.8128 -5.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6216 -2.2107 -6.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8644 -2.3148 -5.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 -3.6218 -3.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -3.0006 -5.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -1.0079 -3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3649 1.2470 -3.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5224 -3.5987 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -2.5808 -2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -2.5508 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 -2.5090 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9945 -0.8141 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 -2.1314 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 -0.7369 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -1.0042 0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 2.3604 1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4029 1.4293 3.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3064 1.0306 1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -1.5773 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -1.4091 4.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 3.2318 4.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 2.9342 3.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 3.6761 2.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 0.6237 2.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 2.3897 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 1.6726 4.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 0.2105 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6491 2.8713 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 3.8341 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 4.6148 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 4.2136 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 2.1389 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -1.3824 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 -0.1958 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 -0.5731 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 2.5450 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 1.3303 -0.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 2.2712 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 34 10 1 0 11 13 1 0 13 14 1 0 20 22 1 0 10 9 2 0 9 7 1 0 7 6 1 0 6 11 1 0 16 15 1 0 7 8 2 0 25 26 1 0 20 21 2 0 26 29 1 0 29 30 1 0 29 34 1 0 6 3 1 0 15 34 1 0 11 12 1 1 22 25 1 0 3 2 1 0 16 18 1 0 2 1 1 0 16 25 1 0 3 4 1 0 22 23 1 1 4 5 2 0 20 19 1 0 4 42 1 0 16 17 1 1 22 24 1 0 34 35 1 1 19 18 2 0 30 31 1 0 26 27 1 0 31 32 1 0 11 10 1 0 27 28 1 0 15 14 1 0 31 33 2 0 19 57 1 0 18 56 1 0 25 64 1 6 26 65 1 1 29 69 1 6 15 52 1 6 13 48 1 0 13 49 1 0 14 50 1 0 14 51 1 0 23 58 1 0 23 59 1 0 23 60 1 0 24 61 1 0 24 62 1 0 24 63 1 0 9 44 1 0 6 43 1 1 3 41 1 1 12 45 1 0 12 46 1 0 12 47 1 0 2 39 1 0 2 40 1 0 1 36 1 0 1 37 1 0 1 38 1 0 17 53 1 0 17 54 1 0 17 55 1 0 35 73 1 0 35 74 1 0 35 75 1 0 32 70 1 0 32 71 1 0 32 72 1 0 28 66 1 0 28 67 1 0 28 68 1 0 M END PDB for NP0027711 (zafaral)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -3.413 -4.180 -5.989 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.977 -2.817 -5.464 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.894 -2.915 -4.368 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.637 -3.491 -4.999 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.039 -4.454 -4.524 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.668 -1.544 -3.702 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.708 -0.615 -4.405 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.514 -0.560 -5.608 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.102 0.325 -3.450 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.430 -0.120 -2.225 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.088 -1.495 -2.252 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.053 -2.611 -2.001 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.205 -1.527 -1.201 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.734 -1.181 0.221 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.458 -0.289 0.318 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.200 0.367 1.742 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.319 1.345 2.167 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.182 -0.716 2.813 0.00 0.00 C+0 HETATM 19 C UNK 0 0.537 -0.645 3.939 0.00 0.00 C+0 HETATM 20 C UNK 0 1.370 0.535 4.250 0.00 0.00 C+0 HETATM 21 O UNK 0 1.725 0.683 5.420 0.00 0.00 O+0 HETATM 22 C UNK 0 1.758 1.520 3.134 0.00 0.00 C+0 HETATM 23 C UNK 0 1.249 2.913 3.541 0.00 0.00 C+0 HETATM 24 C UNK 0 3.309 1.555 3.170 0.00 0.00 C+0 HETATM 25 C UNK 0 1.237 1.029 1.724 0.00 0.00 C+0 HETATM 26 C UNK 0 1.359 2.056 0.554 0.00 0.00 C+0 HETATM 27 O UNK 0 2.681 2.612 0.551 0.00 0.00 O+0 HETATM 28 C UNK 0 2.776 3.884 -0.080 0.00 0.00 C+0 HETATM 29 C UNK 0 1.094 1.377 -0.822 0.00 0.00 C+0 HETATM 30 O UNK 0 2.125 0.370 -1.016 0.00 0.00 O+0 HETATM 31 C UNK 0 3.097 0.649 -1.925 0.00 0.00 C+0 HETATM 32 C UNK 0 4.112 -0.453 -1.935 0.00 0.00 C+0 HETATM 33 O UNK 0 3.139 1.632 -2.651 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.295 0.675 -0.909 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.407 1.755 -0.973 0.00 0.00 C+0 HETATM 36 H UNK 0 -2.589 -4.702 -6.485 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.220 -4.061 -6.719 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.784 -4.813 -5.176 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.622 -2.211 -6.306 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.864 -2.315 -5.059 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.252 -3.622 -3.610 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.268 -3.001 -5.915 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.630 -1.008 -3.698 0.00 0.00 H+0 HETATM 44 H UNK 0 0.365 1.247 -3.753 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.522 -3.599 -2.039 0.00 0.00 H+0 HETATM 46 H UNK 0 0.757 -2.581 -2.738 0.00 0.00 H+0 HETATM 47 H UNK 0 0.428 -2.551 -1.024 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.695 -2.509 -1.192 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.994 -0.814 -1.476 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.530 -2.131 0.730 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.580 -0.737 0.754 0.00 0.00 H+0 HETATM 52 H UNK 0 0.371 -1.004 0.232 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.156 2.360 1.804 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.403 1.429 3.257 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.306 1.031 1.821 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.835 -1.577 2.705 0.00 0.00 H+0 HETATM 57 H UNK 0 0.484 -1.409 4.707 0.00 0.00 H+0 HETATM 58 H UNK 0 1.699 3.232 4.490 0.00 0.00 H+0 HETATM 59 H UNK 0 0.169 2.934 3.700 0.00 0.00 H+0 HETATM 60 H UNK 0 1.501 3.676 2.800 0.00 0.00 H+0 HETATM 61 H UNK 0 3.737 0.624 2.783 0.00 0.00 H+0 HETATM 62 H UNK 0 3.727 2.390 2.603 0.00 0.00 H+0 HETATM 63 H UNK 0 3.687 1.673 4.193 0.00 0.00 H+0 HETATM 64 H UNK 0 1.931 0.211 1.468 0.00 0.00 H+0 HETATM 65 H UNK 0 0.649 2.871 0.715 0.00 0.00 H+0 HETATM 66 H UNK 0 2.486 3.834 -1.131 0.00 0.00 H+0 HETATM 67 H UNK 0 2.154 4.615 0.445 0.00 0.00 H+0 HETATM 68 H UNK 0 3.817 4.214 -0.024 0.00 0.00 H+0 HETATM 69 H UNK 0 1.155 2.139 -1.607 0.00 0.00 H+0 HETATM 70 H UNK 0 3.645 -1.382 -2.269 0.00 0.00 H+0 HETATM 71 H UNK 0 4.920 -0.196 -2.627 0.00 0.00 H+0 HETATM 72 H UNK 0 4.538 -0.573 -0.936 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.283 2.545 -0.234 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.406 1.330 -0.835 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.409 2.271 -1.941 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 3 1 39 40 CONECT 3 6 2 4 41 CONECT 4 3 5 42 CONECT 5 4 CONECT 6 7 11 3 43 CONECT 7 9 6 8 CONECT 8 7 CONECT 9 10 7 44 CONECT 10 34 9 11 CONECT 11 13 6 12 10 CONECT 12 11 45 46 47 CONECT 13 11 14 48 49 CONECT 14 13 15 50 51 CONECT 15 16 34 14 52 CONECT 16 15 18 25 17 CONECT 17 16 53 54 55 CONECT 18 16 19 56 CONECT 19 20 18 57 CONECT 20 22 21 19 CONECT 21 20 CONECT 22 20 25 23 24 CONECT 23 22 58 59 60 CONECT 24 22 61 62 63 CONECT 25 26 22 16 64 CONECT 26 25 29 27 65 CONECT 27 26 28 CONECT 28 27 66 67 68 CONECT 29 26 30 34 69 CONECT 30 29 31 CONECT 31 30 32 33 CONECT 32 31 70 71 72 CONECT 33 31 CONECT 34 10 29 15 35 CONECT 35 34 73 74 75 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 2 CONECT 40 2 CONECT 41 3 CONECT 42 4 CONECT 43 6 CONECT 44 9 CONECT 45 12 CONECT 46 12 CONECT 47 12 CONECT 48 13 CONECT 49 13 CONECT 50 14 CONECT 51 14 CONECT 52 15 CONECT 53 17 CONECT 54 17 CONECT 55 17 CONECT 56 18 CONECT 57 19 CONECT 58 23 CONECT 59 23 CONECT 60 23 CONECT 61 24 CONECT 62 24 CONECT 63 24 CONECT 64 25 CONECT 65 26 CONECT 66 28 CONECT 67 28 CONECT 68 28 CONECT 69 29 CONECT 70 32 CONECT 71 32 CONECT 72 32 CONECT 73 35 CONECT 74 35 CONECT 75 35 MASTER 0 0 0 0 0 0 0 0 75 0 156 0 END SMILES for NP0027711 (zafaral)[H]C(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H] INCHI for NP0027711 (zafaral)InChI=1S/C29H40O6/c1-9-17(15-30)22-18(32)14-20-27(22,5)12-10-19-28(6)13-11-21(33)26(3,4)24(28)23(34-8)25(29(19,20)7)35-16(2)31/h11,13-15,17,19,22-25H,9-10,12H2,1-8H3/t17-,19+,22+,23+,24-,25+,27+,28+,29+/m0/s1 3D Structure for NP0027711 (zafaral) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H40O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 484.6330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 484.28249 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,7R,8R,9S,10R,14S,15S)-8-methoxy-2,6,6,10,15-pentamethyl-5,13-dioxo-14-[(2R)-1-oxobutan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,7R,8R,9S,10R,14S,15S)-8-methoxy-2,6,6,10,15-pentamethyl-5,13-dioxo-14-[(2R)-1-oxobutan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-9-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C(=O)[C@]([H])(C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)C([H])=C2[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@]3(C([H])=C([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]21C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H40O6/c1-9-17(15-30)22-18(32)14-20-27(22,5)12-10-19-28(6)13-11-21(33)26(3,4)24(28)23(34-8)25(29(19,20)7)35-16(2)31/h11,13-15,17,19,22-25H,9-10,12H2,1-8H3/t17-,19+,22+,23+,24-,25+,27+,28+,29+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YNXQXJIXLIRWJC-UHNSJZAJSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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