Showing NP-Card for Jamaicamide C (NP0005406)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 02:39:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:51:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0005406 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Jamaicamide C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Jamaicamide C is found in Lyngbya and Lyngbya majuscula. It was first documented in 2004 (PMID: 15217615). Based on a literature review very few articles have been published on (4E,9E)-9-(chloromethylidene)-N-[(3E)-3-methoxy-5-(2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl)-5-oxopent-3-en-1-yl]-6-methyltetradeca-4,13-dienimidic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0005406 (Jamaicamide C)Mrv1652306242118183D 73 73 0 0 0 0 999 V2000 11.1607 -0.2518 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2172 0.7009 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0886 1.0251 -0.3287 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9546 0.0771 -0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7519 0.3379 -0.8954 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6509 -0.5948 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 -1.4146 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 -1.3767 -3.1047 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -0.6406 0.7693 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3988 0.5684 1.2907 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2097 1.0897 0.5730 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4023 1.5075 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 0.2330 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -0.1076 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -0.9738 -0.0519 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1748 -0.1068 -0.5108 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4846 -0.8040 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -1.9766 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 -0.2088 -0.7616 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 -0.9283 -0.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1208 -0.0470 -1.0983 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3087 -0.8509 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2993 -0.5302 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3643 0.6444 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4668 1.5004 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5554 0.8422 1.4713 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7998 1.9295 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9981 2.9059 2.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0886 1.7297 2.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6022 0.6203 2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7006 -0.0223 1.5532 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4323 -0.0820 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 -2.0595 -1.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1617 -1.9554 -2.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2889 -0.8770 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0050 -0.4531 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1405 1.2786 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4423 0.8854 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 2.0890 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6658 0.2509 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3546 -0.9492 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 1.3972 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1353 0.1506 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 -2.1151 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -1.4957 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 -0.8997 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 1.4059 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 0.3135 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 2.0536 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 2.1638 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 2.1646 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 0.7048 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -0.1341 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 0.2265 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -1.2822 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -1.8463 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 0.2617 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 0.7927 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 0.7631 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 -1.8021 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 -1.2616 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 0.1045 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0036 0.8978 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1586 -1.2552 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5522 2.4086 3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5883 0.1793 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4133 -1.0577 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8310 0.3890 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4249 0.3418 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5518 -1.1469 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7099 -1.1642 -3.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1917 -1.6124 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 -2.9246 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 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 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 22 33 1 0 0 0 0 33 34 1 0 0 0 0 31 26 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 7 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 1 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 23 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 1 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 M END 3D MOL for NP0005406 (Jamaicamide C)RDKit 3D 73 73 0 0 0 0 0 0 0 0999 V2000 11.1607 -0.2518 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2172 0.7009 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0886 1.0251 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9546 0.0771 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7519 0.3379 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 -0.5948 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 -1.4146 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 -1.3767 -3.1047 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -0.6406 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 0.5684 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 1.0897 0.5730 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4023 1.5075 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 0.2330 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -0.1076 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -0.9738 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 -0.1068 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 -0.8040 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -1.9766 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 -0.2088 -0.7616 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 -0.9283 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -0.0470 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3087 -0.8509 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2993 -0.5302 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3643 0.6444 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4668 1.5004 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5554 0.8422 1.4713 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7998 1.9295 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9981 2.9059 2.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0886 1.7297 2.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6022 0.6203 2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7006 -0.0223 1.5532 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4323 -0.0820 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 -2.0595 -1.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1617 -1.9554 -2.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2889 -0.8770 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0050 -0.4531 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1405 1.2786 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4423 0.8854 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 2.0890 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6658 0.2509 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3546 -0.9492 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 1.3972 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1353 0.1506 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 -2.1151 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -1.4957 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 -0.8997 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 1.4059 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 0.3135 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 2.0536 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 2.1638 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 2.1646 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 0.7048 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -0.1341 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 0.2265 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -1.2822 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -1.8463 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 0.2617 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 0.7927 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 0.7631 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 -1.8021 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 -1.2616 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 0.1045 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0036 0.8978 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1586 -1.2552 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5522 2.4086 3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5883 0.1793 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4133 -1.0577 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8310 0.3890 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4249 0.3418 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5518 -1.1469 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7099 -1.1642 -3.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1917 -1.6124 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 -2.9246 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 22 33 1 0 33 34 1 0 31 26 1 0 1 35 1 0 1 36 1 0 2 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 7 44 1 0 9 45 1 0 9 46 1 0 10 47 1 0 10 48 1 0 11 49 1 1 12 50 1 0 12 51 1 0 12 52 1 0 13 53 1 0 14 54 1 0 15 55 1 0 15 56 1 0 16 57 1 0 16 58 1 0 19 59 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 23 64 1 0 29 65 1 0 30 66 1 0 31 67 1 1 32 68 1 0 32 69 1 0 32 70 1 0 34 71 1 0 34 72 1 0 34 73 1 0 M END 3D SDF for NP0005406 (Jamaicamide C)Mrv1652306242118183D 73 73 0 0 0 0 999 V2000 11.1607 -0.2518 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2172 0.7009 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0886 1.0251 -0.3287 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9546 0.0771 -0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7519 0.3379 -0.8954 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6509 -0.5948 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 -1.4146 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 -1.3767 -3.1047 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -0.6406 0.7693 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3988 0.5684 1.2907 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2097 1.0897 0.5730 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4023 1.5075 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 0.2330 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -0.1076 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -0.9738 -0.0519 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1748 -0.1068 -0.5108 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4846 -0.8040 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -1.9766 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 -0.2088 -0.7616 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 -0.9283 -0.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1208 -0.0470 -1.0983 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3087 -0.8509 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2993 -0.5302 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3643 0.6444 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4668 1.5004 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5554 0.8422 1.4713 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7998 1.9295 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9981 2.9059 2.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0886 1.7297 2.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6022 0.6203 2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7006 -0.0223 1.5532 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4323 -0.0820 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 -2.0595 -1.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1617 -1.9554 -2.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2889 -0.8770 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0050 -0.4531 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1405 1.2786 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4423 0.8854 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 2.0890 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6658 0.2509 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3546 -0.9492 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 1.3972 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1353 0.1506 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 -2.1151 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -1.4957 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 -0.8997 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 1.4059 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 0.3135 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 2.0536 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 2.1638 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 2.1646 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 0.7048 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -0.1341 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 0.2265 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -1.2822 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -1.8463 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 0.2617 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 0.7927 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 0.7631 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 -1.8021 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 -1.2616 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 0.1045 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0036 0.8978 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1586 -1.2552 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5522 2.4086 3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5883 0.1793 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4133 -1.0577 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8310 0.3890 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4249 0.3418 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5518 -1.1469 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7099 -1.1642 -3.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1917 -1.6124 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 -2.9246 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 6 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 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 22 33 1 0 0 0 0 33 34 1 0 0 0 0 31 26 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 7 44 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 1 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 23 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 1 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 M END > <DATABASE_ID> NP0005406 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C(=C(\[H])Cl)\C([H])([H])C([H])([H])[C@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C(\OC([H])([H])[H])=C(\[H])C(=O)N1C(=O)C([H])=C([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H39ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h5,8,10,14,16,19-22H,1,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20+,24-19+/t21-,22+/m0/s1 > <INCHI_KEY> PRVBXXHHHXSICY-GDKFLGFMSA-N > <FORMULA> C27H39ClN2O4 > <MOLECULAR_WEIGHT> 491.07 > <EXACT_MASS> 490.2598354 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 73 > <JCHEM_AVERAGE_POLARIZABILITY> 56.5180515129388 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (4E,6R,9E)-9-(chloromethylidene)-N-[(3E)-3-methoxy-5-[(2R)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-5-oxopent-3-en-1-yl]-6-methyltetradeca-4,13-dienamide > <ALOGPS_LOGP> 5.13 > <JCHEM_LOGP> 4.5238382900000005 > <ALOGPS_LOGS> -5.77 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 15.917116519442253 > <JCHEM_PKA_STRONGEST_ACIDIC> 10.475445480501188 > <JCHEM_PKA_STRONGEST_BASIC> -1.160812683459159 > <JCHEM_POLAR_SURFACE_AREA> 75.71000000000001 > <JCHEM_REFRACTIVITY> 141.96289999999993 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 8.33e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (4E,6R,9E)-9-(chloromethylidene)-N-[(3E)-3-methoxy-5-[(2R)-2-methyl-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-1-yl]-6-methyltetradeca-4,13-dienamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0005406 (Jamaicamide C)RDKit 3D 73 73 0 0 0 0 0 0 0 0999 V2000 11.1607 -0.2518 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2172 0.7009 0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0886 1.0251 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9546 0.0771 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7519 0.3379 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 -0.5948 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2134 -1.4146 -1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 -1.3767 -3.1047 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0657 -0.6406 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 0.5684 1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 1.0897 0.5730 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4023 1.5075 -0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 0.2330 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1997 -0.1076 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 -0.9738 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1748 -0.1068 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 -0.8040 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -1.9766 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 -0.2088 -0.7616 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9327 -0.9283 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -0.0470 -1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3087 -0.8509 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2993 -0.5302 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3643 0.6444 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4668 1.5004 0.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5554 0.8422 1.4713 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7998 1.9295 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9981 2.9059 2.5321 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0886 1.7297 2.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6022 0.6203 2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7006 -0.0223 1.5532 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4323 -0.0820 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 -2.0595 -1.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1617 -1.9554 -2.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2889 -0.8770 1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0050 -0.4531 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1405 1.2786 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4423 0.8854 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7741 2.0890 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6658 0.2509 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3546 -0.9492 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 1.3972 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1353 0.1506 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 -2.1151 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -1.4957 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8957 -0.8997 1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 1.4059 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0491 0.3135 2.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 2.0536 1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 2.1638 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 2.1646 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 0.7048 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 -0.1341 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 0.2265 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -1.2822 1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -1.8463 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 0.2617 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 0.7927 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 0.7631 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 -1.8021 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 -1.2616 0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 0.1045 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0036 0.8978 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1586 -1.2552 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5522 2.4086 3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5883 0.1793 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4133 -1.0577 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8310 0.3890 -0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4249 0.3418 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5518 -1.1469 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7099 -1.1642 -3.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1917 -1.6124 -2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2563 -2.9246 -3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 22 33 1 0 33 34 1 0 31 26 1 0 1 35 1 0 1 36 1 0 2 37 1 0 3 38 1 0 3 39 1 0 4 40 1 0 4 41 1 0 5 42 1 0 5 43 1 0 7 44 1 0 9 45 1 0 9 46 1 0 10 47 1 0 10 48 1 0 11 49 1 1 12 50 1 0 12 51 1 0 12 52 1 0 13 53 1 0 14 54 1 0 15 55 1 0 15 56 1 0 16 57 1 0 16 58 1 0 19 59 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 23 64 1 0 29 65 1 0 30 66 1 0 31 67 1 1 32 68 1 0 32 69 1 0 32 70 1 0 34 71 1 0 34 72 1 0 34 73 1 0 M END PDB for NP0005406 (Jamaicamide C)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 11.161 -0.252 1.494 0.00 0.00 C+0 HETATM 2 C UNK 0 11.217 0.701 0.588 0.00 0.00 C+0 HETATM 3 C UNK 0 10.089 1.025 -0.329 0.00 0.00 C+0 HETATM 4 C UNK 0 8.955 0.077 -0.004 0.00 0.00 C+0 HETATM 5 C UNK 0 7.752 0.338 -0.895 0.00 0.00 C+0 HETATM 6 C UNK 0 6.651 -0.595 -0.568 0.00 0.00 C+0 HETATM 7 C UNK 0 6.213 -1.415 -1.512 0.00 0.00 C+0 HETATM 8 Cl UNK 0 6.938 -1.377 -3.105 0.00 0.00 Cl+0 HETATM 9 C UNK 0 6.066 -0.641 0.769 0.00 0.00 C+0 HETATM 10 C UNK 0 5.399 0.568 1.291 0.00 0.00 C+0 HETATM 11 C UNK 0 4.210 1.090 0.573 0.00 0.00 C+0 HETATM 12 C UNK 0 4.402 1.508 -0.849 0.00 0.00 C+0 HETATM 13 C UNK 0 3.000 0.233 0.753 0.00 0.00 C+0 HETATM 14 C UNK 0 2.200 -0.108 -0.238 0.00 0.00 C+0 HETATM 15 C UNK 0 0.977 -0.974 -0.052 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.175 -0.107 -0.511 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.485 -0.804 -0.399 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.461 -1.977 0.045 0.00 0.00 O+0 HETATM 19 N UNK 0 -2.703 -0.209 -0.762 0.00 0.00 N+0 HETATM 20 C UNK 0 -3.933 -0.928 -0.632 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.121 -0.047 -1.098 0.00 0.00 C+0 HETATM 22 C UNK 0 -6.309 -0.851 -0.930 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.299 -0.530 -0.145 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.364 0.644 0.658 0.00 0.00 C+0 HETATM 25 O UNK 0 -6.467 1.500 0.700 0.00 0.00 O+0 HETATM 26 N UNK 0 -8.555 0.842 1.471 0.00 0.00 N+0 HETATM 27 C UNK 0 -8.800 1.930 2.343 0.00 0.00 C+0 HETATM 28 O UNK 0 -7.998 2.906 2.532 0.00 0.00 O+0 HETATM 29 C UNK 0 -10.089 1.730 2.959 0.00 0.00 C+0 HETATM 30 C UNK 0 -10.602 0.620 2.512 0.00 0.00 C+0 HETATM 31 C UNK 0 -9.701 -0.022 1.553 0.00 0.00 C+0 HETATM 32 C UNK 0 -10.432 -0.082 0.208 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.365 -2.059 -1.682 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.162 -1.955 -2.869 0.00 0.00 C+0 HETATM 35 H UNK 0 10.289 -0.877 1.645 0.00 0.00 H+0 HETATM 36 H UNK 0 12.005 -0.453 2.139 0.00 0.00 H+0 HETATM 37 H UNK 0 12.140 1.279 0.509 0.00 0.00 H+0 HETATM 38 H UNK 0 10.442 0.885 -1.385 0.00 0.00 H+0 HETATM 39 H UNK 0 9.774 2.089 -0.247 0.00 0.00 H+0 HETATM 40 H UNK 0 8.666 0.251 1.045 0.00 0.00 H+0 HETATM 41 H UNK 0 9.355 -0.949 -0.172 0.00 0.00 H+0 HETATM 42 H UNK 0 7.501 1.397 -0.868 0.00 0.00 H+0 HETATM 43 H UNK 0 8.135 0.151 -1.942 0.00 0.00 H+0 HETATM 44 H UNK 0 5.407 -2.115 -1.313 0.00 0.00 H+0 HETATM 45 H UNK 0 5.353 -1.496 0.897 0.00 0.00 H+0 HETATM 46 H UNK 0 6.896 -0.900 1.498 0.00 0.00 H+0 HETATM 47 H UNK 0 6.142 1.406 1.505 0.00 0.00 H+0 HETATM 48 H UNK 0 5.049 0.314 2.342 0.00 0.00 H+0 HETATM 49 H UNK 0 3.930 2.054 1.117 0.00 0.00 H+0 HETATM 50 H UNK 0 3.496 2.164 -1.087 0.00 0.00 H+0 HETATM 51 H UNK 0 5.286 2.165 -0.909 0.00 0.00 H+0 HETATM 52 H UNK 0 4.340 0.705 -1.578 0.00 0.00 H+0 HETATM 53 H UNK 0 2.757 -0.134 1.743 0.00 0.00 H+0 HETATM 54 H UNK 0 2.393 0.227 -1.230 0.00 0.00 H+0 HETATM 55 H UNK 0 0.863 -1.282 1.000 0.00 0.00 H+0 HETATM 56 H UNK 0 1.115 -1.846 -0.727 0.00 0.00 H+0 HETATM 57 H UNK 0 0.030 0.262 -1.528 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.182 0.793 0.174 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.704 0.763 -1.127 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.961 -1.802 -1.331 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.176 -1.262 0.381 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.868 0.105 -2.204 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.004 0.898 -0.624 0.00 0.00 H+0 HETATM 64 H UNK 0 -8.159 -1.255 -0.116 0.00 0.00 H+0 HETATM 65 H UNK 0 -10.552 2.409 3.686 0.00 0.00 H+0 HETATM 66 H UNK 0 -11.588 0.179 2.791 0.00 0.00 H+0 HETATM 67 H UNK 0 -9.413 -1.058 1.873 0.00 0.00 H+0 HETATM 68 H UNK 0 -9.831 0.389 -0.597 0.00 0.00 H+0 HETATM 69 H UNK 0 -11.425 0.342 0.324 0.00 0.00 H+0 HETATM 70 H UNK 0 -10.552 -1.147 -0.045 0.00 0.00 H+0 HETATM 71 H UNK 0 -6.710 -1.164 -3.504 0.00 0.00 H+0 HETATM 72 H UNK 0 -8.192 -1.612 -2.623 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.256 -2.925 -3.382 0.00 0.00 H+0 CONECT 1 2 35 36 CONECT 2 1 3 37 CONECT 3 2 4 38 39 CONECT 4 3 5 40 41 CONECT 5 4 6 42 43 CONECT 6 5 7 9 CONECT 7 6 8 44 CONECT 8 7 CONECT 9 6 10 45 46 CONECT 10 9 11 47 48 CONECT 11 10 12 13 49 CONECT 12 11 50 51 52 CONECT 13 11 14 53 CONECT 14 13 15 54 CONECT 15 14 16 55 56 CONECT 16 15 17 57 58 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 59 CONECT 20 19 21 60 61 CONECT 21 20 22 62 63 CONECT 22 21 23 33 CONECT 23 22 24 64 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 31 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 65 CONECT 30 29 31 66 CONECT 31 30 32 26 67 CONECT 32 31 68 69 70 CONECT 33 22 34 CONECT 34 33 71 72 73 CONECT 35 1 CONECT 36 1 CONECT 37 2 CONECT 38 3 CONECT 39 3 CONECT 40 4 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 7 CONECT 45 9 CONECT 46 9 CONECT 47 10 CONECT 48 10 CONECT 49 11 CONECT 50 12 CONECT 51 12 CONECT 52 12 CONECT 53 13 CONECT 54 14 CONECT 55 15 CONECT 56 15 CONECT 57 16 CONECT 58 16 CONECT 59 19 CONECT 60 20 CONECT 61 20 CONECT 62 21 CONECT 63 21 CONECT 64 23 CONECT 65 29 CONECT 66 30 CONECT 67 31 CONECT 68 32 CONECT 69 32 CONECT 70 32 CONECT 71 34 CONECT 72 34 CONECT 73 34 MASTER 0 0 0 0 0 0 0 0 73 0 146 0 END SMILES for NP0005406 (Jamaicamide C)[H]C([H])=C([H])C([H])([H])C([H])([H])C([H])([H])C(=C(\[H])Cl)\C([H])([H])C([H])([H])[C@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C(\OC([H])([H])[H])=C(\[H])C(=O)N1C(=O)C([H])=C([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0005406 (Jamaicamide C)InChI=1S/C27H39ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h5,8,10,14,16,19-22H,1,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20+,24-19+/t21-,22+/m0/s1 3D Structure for NP0005406 (Jamaicamide C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H39ClN2O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 491.0700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 490.25984 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4E,6R,9E)-9-(chloromethylidene)-N-[(3E)-3-methoxy-5-[(2R)-2-methyl-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-5-oxopent-3-en-1-yl]-6-methyltetradeca-4,13-dienamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4E,6R,9E)-9-(chloromethylidene)-N-[(3E)-3-methoxy-5-[(2R)-2-methyl-5-oxo-2H-pyrrol-1-yl]-5-oxopent-3-en-1-yl]-6-methyltetradeca-4,13-dienamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO\C(CCNC(=O)CC\C=C\C(C)CC\C(CCCC=C)=C\Cl)=C\C(=O)N1C(C)C=CC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H39ClN2O4/c1-5-6-7-11-23(20-28)15-13-21(2)10-8-9-12-25(31)29-18-17-24(34-4)19-27(33)30-22(3)14-16-26(30)32/h5,8,10,14,16,19-22H,1,6-7,9,11-13,15,17-18H2,2-4H3,(H,29,31)/b10-8+,23-20+,24-19+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PRVBXXHHHXSICY-GDKFLGFMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA001111 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 10207720 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 21589267 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|