Showing NP-Card for Xylactam C (NP0017387)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 02:07:10 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:25:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0017387 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Xylactam C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Xylactam C is found in Xylaria polymorpha. It was first documented in 2018 (PMID: 29262728). Based on a literature review very few articles have been published on 3,5,7-trihydroxy-6-[(4E,6E)-3-oxotetradeca-4,6-dien-1-yl]-1H-isoindole-4-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0017387 (Xylactam C)Mrv1652306242104233D 59 60 0 0 0 0 999 V2000 9.8873 1.6449 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4165 1.2311 -0.6305 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9860 0.9280 0.7728 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5366 0.5007 0.8521 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2621 -0.7334 0.0504 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8403 -1.1778 0.1132 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8715 -0.1314 -0.4105 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4709 -0.6133 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 0.0436 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 -0.4148 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 0.2135 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -0.2681 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 0.3725 1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -1.4781 0.5266 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8342 -1.9823 0.6209 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9021 -1.0813 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -0.8098 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2694 -1.3694 -2.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1238 0.0174 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 0.6077 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8231 0.3588 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6913 0.9406 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6256 1.6870 1.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4771 0.6572 2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 -0.4945 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6865 -0.6765 2.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9650 1.4206 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9199 2.1195 -1.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6495 1.2958 -2.7983 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5163 0.4406 -2.9612 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0045 2.5678 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2773 1.8884 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5163 0.8665 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3569 0.3594 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8691 2.0590 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6493 0.1742 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0970 1.8642 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3252 0.2667 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 1.3234 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 -1.5794 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -0.4894 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 -2.0985 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 -1.4085 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 0.7916 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 0.1244 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -1.5196 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 0.9357 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -1.3080 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 1.1118 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 -2.2965 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -1.4541 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 -2.3097 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -2.9491 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -1.2001 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9201 -0.1356 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0208 -1.2204 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1751 1.7658 -3.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6821 1.0468 -3.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 -0.4256 -3.6133 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 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 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 22 24 1 0 0 0 0 21 25 2 0 0 0 0 25 26 1 0 0 0 0 20 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 25 16 1 0 0 0 0 30 19 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 18 54 1 0 0 0 0 24 55 1 0 0 0 0 26 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END 3D MOL for NP0017387 (Xylactam C)RDKit 3D 59 60 0 0 0 0 0 0 0 0999 V2000 9.8873 1.6449 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4165 1.2311 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9860 0.9280 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5366 0.5007 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2621 -0.7334 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 -1.1778 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 -0.1314 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 -0.6133 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 0.0436 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 -0.4148 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 0.2135 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -0.2681 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 0.3725 1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -1.4781 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -1.9823 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9021 -1.0813 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -0.8098 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2694 -1.3694 -2.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1238 0.0174 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 0.6077 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8231 0.3588 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6913 0.9406 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6256 1.6870 1.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4771 0.6572 2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 -0.4945 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6865 -0.6765 2.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9650 1.4206 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9199 2.1195 -1.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6495 1.2958 -2.7983 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5163 0.4406 -2.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0045 2.5678 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2773 1.8884 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5163 0.8665 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3569 0.3594 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8691 2.0590 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6493 0.1742 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0970 1.8642 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3252 0.2667 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 1.3234 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 -1.5794 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -0.4894 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 -2.0985 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 -1.4085 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 0.7916 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 0.1244 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -1.5196 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 0.9357 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -1.3080 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 1.1118 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 -2.2965 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -1.4541 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 -2.3097 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -2.9491 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -1.2001 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9201 -0.1356 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0208 -1.2204 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1751 1.7658 -3.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6821 1.0468 -3.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 -0.4256 -3.6133 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 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 2 0 25 26 1 0 20 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 25 16 1 0 30 19 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 34 1 0 2 35 1 0 3 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 5 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 8 46 1 0 9 47 1 0 10 48 1 0 11 49 1 0 14 50 1 0 14 51 1 0 15 52 1 0 15 53 1 0 18 54 1 0 24 55 1 0 26 56 1 0 29 57 1 0 30 58 1 0 30 59 1 0 M END 3D SDF for NP0017387 (Xylactam C)Mrv1652306242104233D 59 60 0 0 0 0 999 V2000 9.8873 1.6449 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4165 1.2311 -0.6305 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9860 0.9280 0.7728 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5366 0.5007 0.8521 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2621 -0.7334 0.0504 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8403 -1.1778 0.1132 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8715 -0.1314 -0.4105 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4709 -0.6133 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 0.0436 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 -0.4148 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 0.2135 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -0.2681 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 0.3725 1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -1.4781 0.5266 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8342 -1.9823 0.6209 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9021 -1.0813 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -0.8098 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2694 -1.3694 -2.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1238 0.0174 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 0.6077 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8231 0.3588 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6913 0.9406 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6256 1.6870 1.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4771 0.6572 2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 -0.4945 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6865 -0.6765 2.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9650 1.4206 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9199 2.1195 -1.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6495 1.2958 -2.7983 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5163 0.4406 -2.9612 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0045 2.5678 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2773 1.8884 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5163 0.8665 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3569 0.3594 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8691 2.0590 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6493 0.1742 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0970 1.8642 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3252 0.2667 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 1.3234 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 -1.5794 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -0.4894 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 -2.0985 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 -1.4085 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 0.7916 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 0.1244 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -1.5196 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 0.9357 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -1.3080 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 1.1118 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 -2.2965 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -1.4541 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 -2.3097 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -2.9491 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -1.2001 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9201 -0.1356 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0208 -1.2204 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1751 1.7658 -3.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6821 1.0468 -3.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 -0.4256 -3.6133 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 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 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 22 24 1 0 0 0 0 21 25 2 0 0 0 0 25 26 1 0 0 0 0 20 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 25 16 1 0 0 0 0 30 19 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 18 54 1 0 0 0 0 24 55 1 0 0 0 0 26 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > <DATABASE_ID> NP0017387 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C1=C(O[H])C(=C(O[H])C2=C1C(=O)N([H])C2([H])[H])C([H])([H])C([H])([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C23H29NO6/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-13-16-20(26)17-14-24-22(28)18(17)19(21(16)27)23(29)30/h8-11,26-27H,2-7,12-14H2,1H3,(H,24,28)(H,29,30)/b9-8+,11-10+ > <INCHI_KEY> RXRDBSDLVSHDGL-BNFZFUHLSA-N > <FORMULA> C23H29NO6 > <MOLECULAR_WEIGHT> 415.486 > <EXACT_MASS> 415.199487658 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 59 > <JCHEM_AVERAGE_POLARIZABILITY> 46.13467390424075 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 5,7-dihydroxy-3-oxo-6-[(4E,6E)-3-oxotetradeca-4,6-dien-1-yl]-2,3-dihydro-1H-isoindole-4-carboxylic acid > <ALOGPS_LOGP> 4.53 > <JCHEM_LOGP> 5.248739884000001 > <ALOGPS_LOGS> -4.22 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.79561022789151 > <JCHEM_PKA_STRONGEST_ACIDIC> 2.625916983647988 > <JCHEM_PKA_STRONGEST_BASIC> -2.0608535697921053 > <JCHEM_POLAR_SURFACE_AREA> 123.93 > <JCHEM_REFRACTIVITY> 117.51119999999995 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.51e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 5,7-dihydroxy-3-oxo-6-[(4E,6E)-3-oxotetradeca-4,6-dien-1-yl]-1,2-dihydroisoindole-4-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0017387 (Xylactam C)RDKit 3D 59 60 0 0 0 0 0 0 0 0999 V2000 9.8873 1.6449 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4165 1.2311 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9860 0.9280 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5366 0.5007 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2621 -0.7334 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8403 -1.1778 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 -0.1314 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 -0.6133 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5836 0.0436 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 -0.4148 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 0.2135 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -0.2681 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 0.3725 1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 -1.4781 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -1.9823 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9021 -1.0813 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -0.8098 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2694 -1.3694 -2.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1238 0.0174 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 0.6077 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8231 0.3588 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6913 0.9406 1.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6256 1.6870 1.3624 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4771 0.6572 2.9844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 -0.4945 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6865 -0.6765 2.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9650 1.4206 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9199 2.1195 -1.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6495 1.2958 -2.7983 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5163 0.4406 -2.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0045 2.5678 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2773 1.8884 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5163 0.8665 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3569 0.3594 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8691 2.0590 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6493 0.1742 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0970 1.8642 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3252 0.2667 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 1.3234 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9022 -1.5794 0.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4831 -0.4894 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 -2.0985 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 -1.4085 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9452 0.7916 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 0.1244 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -1.5196 -0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 0.9357 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 -1.3080 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4099 1.1118 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 -2.2965 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -1.4541 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 -2.3097 1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 -2.9491 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -1.2001 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9201 -0.1356 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0208 -1.2204 2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1751 1.7658 -3.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6821 1.0468 -3.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7614 -0.4256 -3.6133 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 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 2 0 25 26 1 0 20 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 25 16 1 0 30 19 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 34 1 0 2 35 1 0 3 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 5 40 1 0 5 41 1 0 6 42 1 0 6 43 1 0 7 44 1 0 7 45 1 0 8 46 1 0 9 47 1 0 10 48 1 0 11 49 1 0 14 50 1 0 14 51 1 0 15 52 1 0 15 53 1 0 18 54 1 0 24 55 1 0 26 56 1 0 29 57 1 0 30 58 1 0 30 59 1 0 M END PDB for NP0017387 (Xylactam 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 9.887 1.645 -0.561 0.00 0.00 C+0 HETATM 2 C UNK 0 8.416 1.231 -0.631 0.00 0.00 C+0 HETATM 3 C UNK 0 7.986 0.928 0.773 0.00 0.00 C+0 HETATM 4 C UNK 0 6.537 0.501 0.852 0.00 0.00 C+0 HETATM 5 C UNK 0 6.262 -0.733 0.050 0.00 0.00 C+0 HETATM 6 C UNK 0 4.840 -1.178 0.113 0.00 0.00 C+0 HETATM 7 C UNK 0 3.872 -0.131 -0.411 0.00 0.00 C+0 HETATM 8 C UNK 0 2.471 -0.613 -0.331 0.00 0.00 C+0 HETATM 9 C UNK 0 1.584 0.044 0.387 0.00 0.00 C+0 HETATM 10 C UNK 0 0.209 -0.415 0.476 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.715 0.214 1.185 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.100 -0.268 1.261 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.913 0.373 1.945 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.446 -1.478 0.527 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.834 -1.982 0.621 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.902 -1.081 0.167 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.101 -0.810 -1.170 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.269 -1.369 -2.099 0.00 0.00 O+0 HETATM 19 C UNK 0 -6.124 0.017 -1.598 0.00 0.00 C+0 HETATM 20 C UNK 0 -6.991 0.608 -0.706 0.00 0.00 C+0 HETATM 21 C UNK 0 -6.823 0.359 0.645 0.00 0.00 C+0 HETATM 22 C UNK 0 -7.691 0.941 1.647 0.00 0.00 C+0 HETATM 23 O UNK 0 -8.626 1.687 1.362 0.00 0.00 O+0 HETATM 24 O UNK 0 -7.477 0.657 2.984 0.00 0.00 O+0 HETATM 25 C UNK 0 -5.764 -0.495 1.052 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.686 -0.677 2.407 0.00 0.00 O+0 HETATM 27 C UNK 0 -7.965 1.421 -1.434 0.00 0.00 C+0 HETATM 28 O UNK 0 -8.920 2.119 -1.014 0.00 0.00 O+0 HETATM 29 N UNK 0 -7.649 1.296 -2.798 0.00 0.00 N+0 HETATM 30 C UNK 0 -6.516 0.441 -2.961 0.00 0.00 C+0 HETATM 31 H UNK 0 10.005 2.568 0.049 0.00 0.00 H+0 HETATM 32 H UNK 0 10.277 1.888 -1.583 0.00 0.00 H+0 HETATM 33 H UNK 0 10.516 0.867 -0.102 0.00 0.00 H+0 HETATM 34 H UNK 0 8.357 0.359 -1.308 0.00 0.00 H+0 HETATM 35 H UNK 0 7.869 2.059 -1.102 0.00 0.00 H+0 HETATM 36 H UNK 0 8.649 0.174 1.197 0.00 0.00 H+0 HETATM 37 H UNK 0 8.097 1.864 1.363 0.00 0.00 H+0 HETATM 38 H UNK 0 6.325 0.267 1.921 0.00 0.00 H+0 HETATM 39 H UNK 0 5.885 1.323 0.479 0.00 0.00 H+0 HETATM 40 H UNK 0 6.902 -1.579 0.379 0.00 0.00 H+0 HETATM 41 H UNK 0 6.483 -0.489 -1.025 0.00 0.00 H+0 HETATM 42 H UNK 0 4.658 -2.099 -0.465 0.00 0.00 H+0 HETATM 43 H UNK 0 4.547 -1.409 1.165 0.00 0.00 H+0 HETATM 44 H UNK 0 3.945 0.792 0.196 0.00 0.00 H+0 HETATM 45 H UNK 0 4.078 0.124 -1.467 0.00 0.00 H+0 HETATM 46 H UNK 0 2.147 -1.520 -0.864 0.00 0.00 H+0 HETATM 47 H UNK 0 1.889 0.936 0.916 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.089 -1.308 -0.055 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.410 1.112 1.717 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.794 -2.297 0.975 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.064 -1.454 -0.539 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.042 -2.310 1.651 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.845 -2.949 0.031 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.375 -1.200 -3.095 0.00 0.00 H+0 HETATM 55 H UNK 0 -7.920 -0.136 3.422 0.00 0.00 H+0 HETATM 56 H UNK 0 -5.021 -1.220 2.856 0.00 0.00 H+0 HETATM 57 H UNK 0 -8.175 1.766 -3.577 0.00 0.00 H+0 HETATM 58 H UNK 0 -5.682 1.047 -3.375 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.761 -0.426 -3.613 0.00 0.00 H+0 CONECT 1 2 31 32 33 CONECT 2 1 3 34 35 CONECT 3 2 4 36 37 CONECT 4 3 5 38 39 CONECT 5 4 6 40 41 CONECT 6 5 7 42 43 CONECT 7 6 8 44 45 CONECT 8 7 9 46 CONECT 9 8 10 47 CONECT 10 9 11 48 CONECT 11 10 12 49 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 50 51 CONECT 15 14 16 52 53 CONECT 16 15 17 25 CONECT 17 16 18 19 CONECT 18 17 54 CONECT 19 17 20 30 CONECT 20 19 21 27 CONECT 21 20 22 25 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 55 CONECT 25 21 26 16 CONECT 26 25 56 CONECT 27 20 28 29 CONECT 28 27 CONECT 29 27 30 57 CONECT 30 29 19 58 59 CONECT 31 1 CONECT 32 1 CONECT 33 1 CONECT 34 2 CONECT 35 2 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 4 CONECT 40 5 CONECT 41 5 CONECT 42 6 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 8 CONECT 47 9 CONECT 48 10 CONECT 49 11 CONECT 50 14 CONECT 51 14 CONECT 52 15 CONECT 53 15 CONECT 54 18 CONECT 55 24 CONECT 56 26 CONECT 57 29 CONECT 58 30 CONECT 59 30 MASTER 0 0 0 0 0 0 0 0 59 0 120 0 END SMILES for NP0017387 (Xylactam C)[H]OC(=O)C1=C(O[H])C(=C(O[H])C2=C1C(=O)N([H])C2([H])[H])C([H])([H])C([H])([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0017387 (Xylactam C)InChI=1S/C23H29NO6/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-13-16-20(26)17-14-24-22(28)18(17)19(21(16)27)23(29)30/h8-11,26-27H,2-7,12-14H2,1H3,(H,24,28)(H,29,30)/b9-8+,11-10+ 3D Structure for NP0017387 (Xylactam C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C23H29NO6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 415.4860 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 415.19949 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 5,7-dihydroxy-3-oxo-6-[(4E,6E)-3-oxotetradeca-4,6-dien-1-yl]-2,3-dihydro-1H-isoindole-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 5,7-dihydroxy-3-oxo-6-[(4E,6E)-3-oxotetradeca-4,6-dien-1-yl]-1,2-dihydroisoindole-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCC\C=C\C=C\C(=O)CCC1=C(O)C(C(O)=O)=C2C(=O)NCC2=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H29NO6/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-13-16-20(26)17-14-24-22(28)18(17)19(21(16)27)23(29)30/h8-11,26-27H,2-7,12-14H2,1H3,(H,24,28)(H,29,30)/b9-8+,11-10+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | RXRDBSDLVSHDGL-BNFZFUHLSA-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 | NPA024599 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78435321 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139591711 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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