Showing NP-Card for (+)-grenadamide (NP0023734)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 08:47:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:42:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0023734 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (+)-grenadamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (+)-grenadamide is found in Lyngbya majuscula. It was first documented in 1998 (PMID: 9599279). Based on a literature review very few articles have been published on (+)-grenadamide. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0023734 ((+)-grenadamide)Mrv1652306242120443D 56 57 0 0 0 0 999 V2000 -6.2670 -2.1810 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 -2.8256 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3671 -2.3311 0.7054 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2669 -0.9643 1.2514 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4532 0.1028 0.2453 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4531 0.1319 -0.8452 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0354 0.3682 -0.5221 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6417 1.6508 0.0973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1777 2.0446 1.4081 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6852 1.7432 1.2064 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1924 2.9628 1.3594 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0798 3.1843 0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9602 2.0038 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 1.0389 0.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 1.9982 -1.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.8755 -1.2855 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6225 0.7017 -0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5018 -0.4846 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6977 -0.2263 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -1.3139 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -2.5916 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.8235 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -1.7674 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -1.7702 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8121 -3.0218 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1205 -1.5060 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3894 -2.9748 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 -3.9127 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -2.5067 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -3.0358 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0715 -0.8195 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 -0.8358 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 1.0826 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 -0.0106 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 -0.8640 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7855 0.9007 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 0.1978 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 -0.5174 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 2.4634 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 3.1154 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 1.3776 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 0.8107 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 2.8229 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 3.8607 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 3.4610 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 4.0327 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 2.8071 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -0.0396 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 1.0650 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 1.5892 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 0.4255 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 0.7946 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4719 -1.1367 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -3.4196 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -3.8388 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -1.8944 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 10 8 1 0 0 0 0 23 18 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 6 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 1 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 M END 3D MOL for NP0023734 ((+)-grenadamide)RDKit 3D 56 57 0 0 0 0 0 0 0 0999 V2000 -6.2670 -2.1810 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 -2.8256 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3671 -2.3311 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 -0.9643 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 0.1028 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 0.1319 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 0.3682 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 1.6508 0.0973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1777 2.0446 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 1.7432 1.2064 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1924 2.9628 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 3.1843 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 2.0038 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 1.0389 0.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 1.9982 -1.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.8755 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 0.7017 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 -0.4846 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6977 -0.2263 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -1.3139 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -2.5916 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.8235 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -1.7674 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -1.7702 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8121 -3.0218 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1205 -1.5060 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3894 -2.9748 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 -3.9127 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -2.5067 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -3.0358 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0715 -0.8195 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 -0.8358 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 1.0826 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 -0.0106 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 -0.8640 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7855 0.9007 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 0.1978 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 -0.5174 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 2.4634 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 3.1154 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 1.3776 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 0.8107 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 2.8229 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 3.8607 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 3.4610 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 4.0327 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 2.8071 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -0.0396 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 1.0650 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 1.5892 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 0.4255 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 0.7946 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4719 -1.1367 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -3.4196 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -3.8388 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -1.8944 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 10 8 1 0 23 18 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 2 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 5 34 1 0 6 35 1 0 6 36 1 0 7 37 1 0 7 38 1 0 8 39 1 6 9 40 1 0 9 41 1 0 10 42 1 1 11 43 1 0 11 44 1 0 12 45 1 0 12 46 1 0 15 47 1 0 16 48 1 0 16 49 1 0 17 50 1 0 17 51 1 0 19 52 1 0 20 53 1 0 21 54 1 0 22 55 1 0 23 56 1 0 M END 3D SDF for NP0023734 ((+)-grenadamide)Mrv1652306242120443D 56 57 0 0 0 0 999 V2000 -6.2670 -2.1810 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 -2.8256 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3671 -2.3311 0.7054 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2669 -0.9643 1.2514 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4532 0.1028 0.2453 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4531 0.1319 -0.8452 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0354 0.3682 -0.5221 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6417 1.6508 0.0973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1777 2.0446 1.4081 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6852 1.7432 1.2064 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1924 2.9628 1.3594 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0798 3.1843 0.1686 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9602 2.0038 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 1.0389 0.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 1.9982 -1.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.8755 -1.2855 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6225 0.7017 -0.0691 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5018 -0.4846 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6977 -0.2263 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -1.3139 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -2.5916 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.8235 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -1.7674 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -1.7702 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8121 -3.0218 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1205 -1.5060 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3894 -2.9748 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 -3.9127 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -2.5067 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -3.0358 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0715 -0.8195 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 -0.8358 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 1.0826 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 -0.0106 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 -0.8640 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7855 0.9007 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 0.1978 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 -0.5174 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 2.4634 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 3.1154 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 1.3776 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 0.8107 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 2.8229 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 3.8607 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 3.4610 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 4.0327 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 2.8071 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -0.0396 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 1.0650 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 1.5892 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 0.4255 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 0.7946 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4719 -1.1367 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -3.4196 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -3.8388 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -1.8944 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 10 8 1 0 0 0 0 23 18 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 6 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 1 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 M END > <DATABASE_ID> NP0023734 > <DATABASE_NAME> NP-MRD > <SMILES> [H]N(C(=O)C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C21H33NO/c1-2-3-4-5-9-12-19-17-20(19)13-14-21(23)22-16-15-18-10-7-6-8-11-18/h6-8,10-11,19-20H,2-5,9,12-17H2,1H3,(H,22,23)/t19-,20-/m0/s1 > <INCHI_KEY> DBLLDTYDBSMYBP-PMACEKPBSA-N > <FORMULA> C21H33NO > <MOLECULAR_WEIGHT> 315.501 > <EXACT_MASS> 315.256214687 > <JCHEM_ACCEPTOR_COUNT> 1 > <JCHEM_ATOM_COUNT> 56 > <JCHEM_AVERAGE_POLARIZABILITY> 39.19833336322824 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3-[(1S,2S)-2-heptylcyclopropyl]-N-(2-phenylethyl)propanamide > <ALOGPS_LOGP> 6.16 > <JCHEM_LOGP> 5.573919517 > <ALOGPS_LOGS> -6.33 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 16.166941578005503 > <JCHEM_PKA_STRONGEST_BASIC> -1.0942255894415451 > <JCHEM_POLAR_SURFACE_AREA> 29.1 > <JCHEM_REFRACTIVITY> 97.46010000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.46e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[(1S,2S)-2-heptylcyclopropyl]-N-(2-phenylethyl)propanamide > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0023734 ((+)-grenadamide)RDKit 3D 56 57 0 0 0 0 0 0 0 0999 V2000 -6.2670 -2.1810 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 -2.8256 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3671 -2.3311 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2669 -0.9643 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 0.1028 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 0.1319 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 0.3682 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6417 1.6508 0.0973 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1777 2.0446 1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 1.7432 1.2064 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1924 2.9628 1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 3.1843 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 2.0038 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 1.0389 0.7954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 1.9982 -1.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.8755 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 0.7017 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 -0.4846 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6977 -0.2263 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -1.3139 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -2.5916 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 -2.8235 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0897 -1.7674 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -1.7702 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8121 -3.0218 -1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1205 -1.5060 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3894 -2.9748 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 -3.9127 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 -2.5067 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -3.0358 1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0715 -0.8195 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 -0.8358 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 1.0826 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4549 -0.0106 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 -0.8640 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7855 0.9007 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 0.1978 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6821 -0.5174 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 2.4634 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4778 3.1154 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 1.3776 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 0.8107 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 2.8229 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 3.8607 1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 3.4610 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 4.0327 0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 2.8071 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -0.0396 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 1.0650 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 1.5892 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0739 0.4255 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9810 0.7946 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4719 -1.1367 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 -3.4196 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 -3.8388 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -1.8944 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 10 8 1 0 23 18 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 2 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 5 34 1 0 6 35 1 0 6 36 1 0 7 37 1 0 7 38 1 0 8 39 1 6 9 40 1 0 9 41 1 0 10 42 1 1 11 43 1 0 11 44 1 0 12 45 1 0 12 46 1 0 15 47 1 0 16 48 1 0 16 49 1 0 17 50 1 0 17 51 1 0 19 52 1 0 20 53 1 0 21 54 1 0 22 55 1 0 23 56 1 0 M END PDB for NP0023734 ((+)-grenadamide)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 -6.267 -2.181 -1.012 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.633 -2.826 0.148 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.367 -2.331 0.705 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.267 -0.964 1.251 0.00 0.00 C+0 HETATM 5 C UNK 0 -4.453 0.103 0.245 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.453 0.132 -0.845 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.035 0.368 -0.522 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.642 1.651 0.097 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.178 2.045 1.408 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.685 1.743 1.206 0.00 0.00 C+0 HETATM 11 C UNK 0 0.192 2.963 1.359 0.00 0.00 C+0 HETATM 12 C UNK 0 1.080 3.184 0.169 0.00 0.00 C+0 HETATM 13 C UNK 0 1.960 2.004 -0.013 0.00 0.00 C+0 HETATM 14 O UNK 0 1.857 1.039 0.795 0.00 0.00 O+0 HETATM 15 N UNK 0 2.880 1.998 -1.079 0.00 0.00 N+0 HETATM 16 C UNK 0 3.750 0.876 -1.286 0.00 0.00 C+0 HETATM 17 C UNK 0 4.622 0.702 -0.069 0.00 0.00 C+0 HETATM 18 C UNK 0 5.502 -0.485 -0.370 0.00 0.00 C+0 HETATM 19 C UNK 0 6.698 -0.226 -0.986 0.00 0.00 C+0 HETATM 20 C UNK 0 7.519 -1.314 -1.269 0.00 0.00 C+0 HETATM 21 C UNK 0 7.125 -2.592 -0.934 0.00 0.00 C+0 HETATM 22 C UNK 0 5.906 -2.824 -0.310 0.00 0.00 C+0 HETATM 23 C UNK 0 5.090 -1.767 -0.025 0.00 0.00 C+0 HETATM 24 H UNK 0 -5.600 -1.770 -1.786 0.00 0.00 H+0 HETATM 25 H UNK 0 -6.812 -3.022 -1.582 0.00 0.00 H+0 HETATM 26 H UNK 0 -7.120 -1.506 -0.759 0.00 0.00 H+0 HETATM 27 H UNK 0 -6.389 -2.975 0.983 0.00 0.00 H+0 HETATM 28 H UNK 0 -5.428 -3.913 -0.157 0.00 0.00 H+0 HETATM 29 H UNK 0 -3.528 -2.507 -0.054 0.00 0.00 H+0 HETATM 30 H UNK 0 -4.073 -3.036 1.535 0.00 0.00 H+0 HETATM 31 H UNK 0 -5.072 -0.820 2.045 0.00 0.00 H+0 HETATM 32 H UNK 0 -3.323 -0.836 1.858 0.00 0.00 H+0 HETATM 33 H UNK 0 -4.547 1.083 0.785 0.00 0.00 H+0 HETATM 34 H UNK 0 -5.455 -0.011 -0.230 0.00 0.00 H+0 HETATM 35 H UNK 0 -3.513 -0.864 -1.375 0.00 0.00 H+0 HETATM 36 H UNK 0 -3.785 0.901 -1.583 0.00 0.00 H+0 HETATM 37 H UNK 0 -1.456 0.198 -1.488 0.00 0.00 H+0 HETATM 38 H UNK 0 -1.682 -0.517 0.103 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.467 2.463 -0.687 0.00 0.00 H+0 HETATM 40 H UNK 0 -2.478 3.115 1.491 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.672 1.378 2.097 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.304 0.811 1.718 0.00 0.00 H+0 HETATM 43 H UNK 0 0.816 2.823 2.279 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.421 3.861 1.562 0.00 0.00 H+0 HETATM 45 H UNK 0 0.540 3.461 -0.736 0.00 0.00 H+0 HETATM 46 H UNK 0 1.772 4.033 0.447 0.00 0.00 H+0 HETATM 47 H UNK 0 2.932 2.807 -1.720 0.00 0.00 H+0 HETATM 48 H UNK 0 3.147 -0.040 -1.471 0.00 0.00 H+0 HETATM 49 H UNK 0 4.429 1.065 -2.165 0.00 0.00 H+0 HETATM 50 H UNK 0 5.258 1.589 0.084 0.00 0.00 H+0 HETATM 51 H UNK 0 4.074 0.426 0.839 0.00 0.00 H+0 HETATM 52 H UNK 0 6.981 0.795 -1.238 0.00 0.00 H+0 HETATM 53 H UNK 0 8.472 -1.137 -1.757 0.00 0.00 H+0 HETATM 54 H UNK 0 7.754 -3.420 -1.152 0.00 0.00 H+0 HETATM 55 H UNK 0 5.618 -3.839 -0.056 0.00 0.00 H+0 HETATM 56 H UNK 0 4.133 -1.894 0.459 0.00 0.00 H+0 CONECT 1 2 24 25 26 CONECT 2 1 3 27 28 CONECT 3 2 4 29 30 CONECT 4 3 5 31 32 CONECT 5 4 6 33 34 CONECT 6 5 7 35 36 CONECT 7 6 8 37 38 CONECT 8 7 9 10 39 CONECT 9 8 10 40 41 CONECT 10 9 11 8 42 CONECT 11 10 12 43 44 CONECT 12 11 13 45 46 CONECT 13 12 14 15 CONECT 14 13 CONECT 15 13 16 47 CONECT 16 15 17 48 49 CONECT 17 16 18 50 51 CONECT 18 17 19 23 CONECT 19 18 20 52 CONECT 20 19 21 53 CONECT 21 20 22 54 CONECT 22 21 23 55 CONECT 23 22 18 56 CONECT 24 1 CONECT 25 1 CONECT 26 1 CONECT 27 2 CONECT 28 2 CONECT 29 3 CONECT 30 3 CONECT 31 4 CONECT 32 4 CONECT 33 5 CONECT 34 5 CONECT 35 6 CONECT 36 6 CONECT 37 7 CONECT 38 7 CONECT 39 8 CONECT 40 9 CONECT 41 9 CONECT 42 10 CONECT 43 11 CONECT 44 11 CONECT 45 12 CONECT 46 12 CONECT 47 15 CONECT 48 16 CONECT 49 16 CONECT 50 17 CONECT 51 17 CONECT 52 19 CONECT 53 20 CONECT 54 21 CONECT 55 22 CONECT 56 23 MASTER 0 0 0 0 0 0 0 0 56 0 114 0 END SMILES for NP0023734 ((+)-grenadamide)[H]N(C(=O)C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H] INCHI for NP0023734 ((+)-grenadamide)InChI=1S/C21H33NO/c1-2-3-4-5-9-12-19-17-20(19)13-14-21(23)22-16-15-18-10-7-6-8-11-18/h6-8,10-11,19-20H,2-5,9,12-17H2,1H3,(H,22,23)/t19-,20-/m0/s1 3D Structure for NP0023734 ((+)-grenadamide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C21H33NO | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 315.5010 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 315.25621 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[(1S,2S)-2-heptylcyclopropyl]-N-(2-phenylethyl)propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-[(1S,2S)-2-heptylcyclopropyl]-N-(2-phenylethyl)propanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCC[C@H]1C[C@@H]1CCC(=O)NCCC1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C21H33NO/c1-2-3-4-5-9-12-19-17-20(19)13-14-21(23)22-16-15-18-10-7-6-8-11-18/h6-8,10-11,19-20H,2-5,9,12-17H2,1H3,(H,22,23)/t19-,20-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DBLLDTYDBSMYBP-PMACEKPBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA009902 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8885812 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10710472 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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