Showing NP-Card for Cavomycin A (NP0332526)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2024-02-21 04:10:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-09-03 04:19:30 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0332526 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product DOI | https://doi.org/10.57994/1782 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cavomycin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Based on a literature review very few articles have been published on Cavomycin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0332526 (Cavomycin A)Mrv2104 02212404102D 77 76 0 0 0 0 999 V2000 0.5456 -23.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -23.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1943 -24.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -23.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 -22.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -23.6524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 -23.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 -22.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -22.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -22.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 -23.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 -24.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -23.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -23.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4752 -24.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2535 -23.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2968 -22.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 -23.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6805 -23.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7238 -22.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4589 -22.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0319 -22.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3724 -23.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3291 -24.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1075 -23.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7994 -24.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7561 -24.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4480 -25.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0210 -25.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5345 -23.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5777 -22.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2263 -24.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9615 -23.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0047 -22.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7398 -22.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3128 -22.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6533 -24.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6101 -25.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3884 -23.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0803 -24.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0371 -25.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8154 -23.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8587 -23.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5073 -24.3265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2424 -23.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2856 -23.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0207 -22.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5938 -22.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9343 -24.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8910 -25.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6694 -24.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3612 -24.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3180 -25.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0099 -25.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5829 -25.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0963 -24.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1396 -23.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7882 -24.5512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5233 -24.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5666 -23.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3017 -22.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8747 -22.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2152 -24.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1719 -25.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9503 -24.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6422 -24.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5989 -25.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3773 -24.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4205 -23.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0691 -24.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8043 -24.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4961 -24.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2312 -24.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4529 -25.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8475 -23.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1556 -23.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5826 -23.2031 0.0000 O 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 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 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 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 45 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 52 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 59 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 71 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 M END 3D SDF for NP0332526 (Cavomycin A)Mrv2104 02212404102D 77 76 0 0 0 0 999 V2000 0.5456 -23.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -23.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1943 -24.4014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 -23.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 -22.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 -23.6524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3996 -23.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 -22.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -22.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -22.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0915 -23.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 -24.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -23.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5184 -23.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4752 -24.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2535 -23.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2968 -22.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9454 -23.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6805 -23.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7238 -22.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4589 -22.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0319 -22.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3724 -23.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3291 -24.7759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1075 -23.5775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7994 -24.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7561 -24.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4480 -25.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0210 -25.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5345 -23.6524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5777 -22.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2263 -24.1018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9615 -23.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0047 -22.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7398 -22.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3128 -22.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6533 -24.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6101 -25.0006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3884 -23.8022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0803 -24.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0371 -25.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8154 -23.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8587 -23.0533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5073 -24.3265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2424 -23.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2856 -23.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0207 -22.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5938 -22.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9343 -24.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8910 -25.2253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6694 -24.0269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3612 -24.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3180 -25.3002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0099 -25.7496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5829 -25.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0963 -24.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1396 -23.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7882 -24.5512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5233 -24.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5666 -23.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3017 -22.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8747 -22.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2152 -24.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1719 -25.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9503 -24.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6422 -24.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5989 -25.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3773 -24.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4205 -23.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0691 -24.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8043 -24.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4961 -24.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2312 -24.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4529 -25.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8475 -23.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1556 -23.1282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5826 -23.2031 0.0000 O 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 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 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 8 10 1 0 0 0 0 7 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 19 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 33 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 45 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 52 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 59 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 68 69 2 0 0 0 0 68 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 71 75 1 0 0 0 0 75 76 2 0 0 0 0 75 77 1 0 0 0 0 M END > <DATABASE_ID> NP0332526 > <DATABASE_NAME> NP-MRD > <SMILES> CC(C)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(C)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(O)=O > <INCHI_IDENTIFIER> InChI=1/C52H88N6O19/c1-21(2)33(47(66)67)53-42(61)30(18)73-49(69)35(23(5)6)57-45(64)39(27(13)14)76-52(72)38(26(11)12)56-44(63)32(20)75-50(70)36(24(7)8)58-46(65)40(28(15)16)77-51(71)37(25(9)10)55-43(62)31(19)74-48(68)34(22(3)4)54-41(60)29(17)59/h21-40,59H,1-20H3,(H,53,61)(H,54,60)(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,66,67) > <INCHI_KEY> WCGUZALZWUDQNO-UHFFFAOYNA-N > <FORMULA> C52H88N6O19 > <MOLECULAR_WEIGHT> 1101.299 > <EXACT_MASS> 1100.610424638 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 165 > <JCHEM_AVERAGE_POLARIZABILITY> 114.22295297258873 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-hydroxypropanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoic acid > <JCHEM_LOGP> 4.3722263020000005 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.29953236508284 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.639480644139358 > <JCHEM_PKA_STRONGEST_BASIC> -3.463352844380726 > <JCHEM_POLAR_SURFACE_AREA> 363.62999999999994 > <JCHEM_REFRACTIVITY> 271.3270000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 36 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-hydroxypropanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0332526 (Cavomycin A)HEADER PROTEIN 21-FEB-24 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-FEB-24 0 HETATM 1 C UNK 0 1.019 -43.173 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 2.310 -44.011 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 2.229 -45.549 0.000 0.00 0.00 O+0 HETATM 4 C UNK 0 3.682 -43.312 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 3.763 -41.774 0.000 0.00 0.00 O+0 HETATM 6 N UNK 0 4.974 -44.151 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 6.346 -43.452 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.427 -41.914 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.799 -41.215 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.135 -41.075 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.637 -44.291 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 7.557 -45.829 0.000 0.00 0.00 O+0 HETATM 13 O UNK 0 9.010 -43.592 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 10.301 -44.431 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 10.220 -45.969 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 11.673 -43.732 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 11.754 -42.194 0.000 0.00 0.00 O+0 HETATM 18 N UNK 0 12.965 -44.571 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 14.337 -43.872 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 14.418 -42.334 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 15.790 -41.635 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 13.126 -41.495 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 15.628 -44.710 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 15.548 -46.248 0.000 0.00 0.00 O+0 HETATM 25 O UNK 0 17.001 -44.011 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 18.292 -44.850 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 18.211 -46.388 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 19.503 -47.227 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 16.839 -47.087 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 19.664 -44.151 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 19.745 -42.613 0.000 0.00 0.00 O+0 HETATM 32 N UNK 0 20.956 -44.990 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 22.328 -44.291 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 22.409 -42.753 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 23.781 -42.054 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 21.117 -41.914 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 23.620 -45.130 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 23.539 -46.668 0.000 0.00 0.00 O+0 HETATM 39 O UNK 0 24.992 -44.431 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 26.283 -45.270 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 26.203 -46.808 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 27.655 -44.571 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 27.736 -43.033 0.000 0.00 0.00 O+0 HETATM 44 N UNK 0 28.947 -45.409 0.000 0.00 0.00 N+0 HETATM 45 C UNK 0 30.319 -44.710 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 30.400 -43.173 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 31.772 -42.474 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 29.108 -42.334 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 31.611 -45.549 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 31.530 -47.087 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 32.983 -44.850 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 34.274 -45.689 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 34.194 -47.227 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 35.485 -48.066 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 32.821 -47.926 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 35.647 -44.990 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 35.727 -43.452 0.000 0.00 0.00 O+0 HETATM 58 N UNK 0 36.938 -45.829 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 38.310 -45.130 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 38.391 -43.592 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 39.763 -42.893 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 37.099 -42.753 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 39.602 -45.969 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 39.521 -47.507 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 40.974 -45.270 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 42.265 -46.109 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 42.185 -47.646 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 43.638 -45.409 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 43.718 -43.872 0.000 0.00 0.00 O+0 HETATM 70 N UNK 0 44.929 -46.248 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 46.301 -45.549 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 47.593 -46.388 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 48.965 -45.689 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 47.512 -47.926 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 46.382 -44.011 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 45.091 -43.173 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 47.754 -43.312 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 6 CONECT 5 4 CONECT 6 4 7 CONECT 7 6 8 11 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 CONECT 11 7 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 23 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 CONECT 23 19 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 30 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 CONECT 30 26 31 32 CONECT 31 30 CONECT 32 30 33 CONECT 33 32 34 37 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 33 38 39 CONECT 38 37 CONECT 39 37 40 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 49 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 CONECT 49 45 50 51 CONECT 50 49 CONECT 51 49 52 CONECT 52 51 53 56 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 CONECT 56 52 57 58 CONECT 57 56 CONECT 58 56 59 CONECT 59 58 60 63 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 59 64 65 CONECT 64 63 CONECT 65 63 66 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 75 CONECT 72 71 73 74 CONECT 73 72 CONECT 74 72 CONECT 75 71 76 77 CONECT 76 75 CONECT 77 75 MASTER 0 0 0 0 0 0 0 0 77 0 152 0 END SMILES for NP0332526 (Cavomycin A)CC(C)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(C)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(O)=O INCHI for NP0332526 (Cavomycin A)InChI=1/C52H88N6O19/c1-21(2)33(47(66)67)53-42(61)30(18)73-49(69)35(23(5)6)57-45(64)39(27(13)14)76-52(72)38(26(11)12)56-44(63)32(20)75-50(70)36(24(7)8)58-46(65)40(28(15)16)77-51(71)37(25(9)10)55-43(62)31(19)74-48(68)34(22(3)4)54-41(60)29(17)59/h21-40,59H,1-20H3,(H,53,61)(H,54,60)(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,66,67) 3D Structure for NP0332526 (Cavomycin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C52H88N6O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1101.2990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1100.61042 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-hydroxypropanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-{[2-(2-hydroxypropanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoyl]oxy}-3-methylbutanamido)-3-methylbutanoyl]oxy}propanamido)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(C)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1/C52H88N6O19/c1-21(2)33(47(66)67)53-42(61)30(18)73-49(69)35(23(5)6)57-45(64)39(27(13)14)76-52(72)38(26(11)12)56-44(63)32(20)75-50(70)36(24(7)8)58-46(65)40(28(15)16)77-51(71)37(25(9)10)55-43(62)31(19)74-48(68)34(22(3)4)54-41(60)29(17)59/h21-40,59H,1-20H3,(H,53,61)(H,54,60)(H,55,62)(H,56,63)(H,57,64)(H,58,65)(H,66,67) | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WCGUZALZWUDQNO-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |