Showing NP-Card for Arcticoside (NP0012797)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:04:28 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:12:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012797 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Arcticoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Arcticoside is found in Streptomyces sp. It was first documented in 2014 (PMID: 24796308). Based on a literature review very few articles have been published on Arcticoside. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012797 (Arcticoside)Mrv1652306242117113D 68 71 0 0 0 0 999 V2000 8.3984 1.4976 2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 1.1269 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 1.8249 0.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 1.4591 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7753 2.2262 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 1.9371 -2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 2.7202 -3.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 3.8345 -3.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 0.8450 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 0.0306 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.1045 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -1.8882 0.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -1.3833 -1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 -2.4480 -1.2446 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4895 -2.4084 -0.0092 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2841 -1.2784 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 -1.2094 -0.6812 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3841 -0.5629 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 0.5826 -0.4679 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8846 1.2074 0.4544 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3999 2.3798 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 2.7687 0.6094 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3034 2.8566 1.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7219 1.9064 0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5927 1.8942 1.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2621 0.5122 0.0247 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9962 0.2744 -1.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9785 0.2458 0.7846 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2605 0.2307 2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 -2.5325 -1.0897 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3866 -2.3482 -1.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -3.4696 0.0759 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4731 -4.6543 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -3.6928 0.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0647 -4.4124 1.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 0.3501 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4846 -0.3971 1.3533 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5635 -0.0297 2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -0.7040 3.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0071 2.3503 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5956 0.9198 3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 3.0886 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2537 3.5296 -4.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4633 4.4406 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 4.4975 -4.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 0.5725 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -3.3825 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 -2.4403 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 -2.3758 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -0.5742 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 0.3211 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 1.3116 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 1.5122 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 3.8080 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0905 3.3469 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2287 2.2804 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3588 1.3245 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9923 -0.2444 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 0.5283 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 -0.7944 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -0.3137 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 -2.9402 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 -2.0296 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 -2.9153 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 -4.6169 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -4.3344 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -3.8339 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9156 -1.2235 1.5951 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 2 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 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 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 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 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 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 10 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 2 1 0 0 0 0 36 4 1 0 0 0 0 34 15 1 0 0 0 0 28 20 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 1 0 0 0 17 50 1 6 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 1 0 0 0 22 54 1 6 0 0 0 23 55 1 0 0 0 0 24 56 1 6 0 0 0 25 57 1 0 0 0 0 26 58 1 1 0 0 0 27 59 1 0 0 0 0 28 60 1 6 0 0 0 29 61 1 0 0 0 0 30 62 1 6 0 0 0 31 63 1 0 0 0 0 32 64 1 1 0 0 0 33 65 1 0 0 0 0 34 66 1 6 0 0 0 35 67 1 0 0 0 0 37 68 1 0 0 0 0 M END 3D MOL for NP0012797 (Arcticoside)RDKit 3D 68 71 0 0 0 0 0 0 0 0999 V2000 8.3984 1.4976 2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 1.1269 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 1.8249 0.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 1.4591 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7753 2.2262 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 1.9371 -2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 2.7202 -3.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 3.8345 -3.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 0.8450 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 0.0306 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.1045 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -1.8882 0.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -1.3833 -1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 -2.4480 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.4084 -0.0092 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2841 -1.2784 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 -1.2094 -0.6812 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3841 -0.5629 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 0.5826 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 1.2074 0.4544 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3999 2.3798 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 2.7687 0.6094 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3034 2.8566 1.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7219 1.9064 0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5927 1.8942 1.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2621 0.5122 0.0247 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9962 0.2744 -1.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9785 0.2458 0.7846 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2605 0.2307 2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 -2.5325 -1.0897 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3866 -2.3482 -1.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -3.4696 0.0759 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4731 -4.6543 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -3.6928 0.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0647 -4.4124 1.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 0.3501 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4846 -0.3971 1.3533 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5635 -0.0297 2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -0.7040 3.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0071 2.3503 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5956 0.9198 3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 3.0886 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2537 3.5296 -4.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4633 4.4406 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 4.4975 -4.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 0.5725 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -3.3825 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 -2.4403 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 -2.3758 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -0.5742 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 0.3211 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 1.3116 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 1.5122 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 3.8080 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0905 3.3469 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2287 2.2804 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3588 1.3245 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9923 -0.2444 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 0.5283 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 -0.7944 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -0.3137 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 -2.9402 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 -2.0296 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 -2.9153 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 -4.6169 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -4.3344 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -3.8339 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9156 -1.2235 1.5951 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 2 0 5 6 1 0 6 7 1 0 7 8 1 0 6 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 17 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 10 36 2 0 36 37 1 0 37 38 1 0 38 39 2 0 38 2 1 0 36 4 1 0 34 15 1 0 28 20 1 0 1 40 1 0 1 41 1 0 5 42 1 0 8 43 1 0 8 44 1 0 8 45 1 0 9 46 1 0 14 47 1 0 14 48 1 0 15 49 1 1 17 50 1 6 19 51 1 0 19 52 1 0 20 53 1 1 22 54 1 6 23 55 1 0 24 56 1 6 25 57 1 0 26 58 1 1 27 59 1 0 28 60 1 6 29 61 1 0 30 62 1 6 31 63 1 0 32 64 1 1 33 65 1 0 34 66 1 6 35 67 1 0 37 68 1 0 M END 3D SDF for NP0012797 (Arcticoside)Mrv1652306242117113D 68 71 0 0 0 0 999 V2000 8.3984 1.4976 2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 1.1269 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 1.8249 0.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 1.4591 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7753 2.2262 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 1.9371 -2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 2.7202 -3.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 3.8345 -3.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 0.8450 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 0.0306 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.1045 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -1.8882 0.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -1.3833 -1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 -2.4480 -1.2446 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4895 -2.4084 -0.0092 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2841 -1.2784 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 -1.2094 -0.6812 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3841 -0.5629 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 0.5826 -0.4679 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8846 1.2074 0.4544 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3999 2.3798 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 2.7687 0.6094 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3034 2.8566 1.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7219 1.9064 0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5927 1.8942 1.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2621 0.5122 0.0247 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9962 0.2744 -1.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9785 0.2458 0.7846 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2605 0.2307 2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 -2.5325 -1.0897 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3866 -2.3482 -1.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -3.4696 0.0759 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4731 -4.6543 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -3.6928 0.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0647 -4.4124 1.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 0.3501 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4846 -0.3971 1.3533 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5635 -0.0297 2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -0.7040 3.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0071 2.3503 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5956 0.9198 3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 3.0886 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2537 3.5296 -4.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4633 4.4406 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 4.4975 -4.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 0.5725 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -3.3825 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 -2.4403 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 -2.3758 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -0.5742 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 0.3211 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 1.3116 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 1.5122 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 3.8080 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0905 3.3469 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2287 2.2804 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3588 1.3245 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9923 -0.2444 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 0.5283 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 -0.7944 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -0.3137 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 -2.9402 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 -2.0296 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 -2.9153 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 -4.6169 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -4.3344 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -3.8339 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9156 -1.2235 1.5951 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 2 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 6 9 2 0 0 0 0 9 10 1 0 0 0 0 10 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 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 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 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 17 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 10 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 2 1 0 0 0 0 36 4 1 0 0 0 0 34 15 1 0 0 0 0 28 20 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 5 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 1 0 0 0 17 50 1 6 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 1 0 0 0 22 54 1 6 0 0 0 23 55 1 0 0 0 0 24 56 1 6 0 0 0 25 57 1 0 0 0 0 26 58 1 1 0 0 0 27 59 1 0 0 0 0 28 60 1 6 0 0 0 29 61 1 0 0 0 0 30 62 1 6 0 0 0 31 63 1 0 0 0 0 32 64 1 1 0 0 0 33 65 1 0 0 0 0 34 66 1 6 0 0 0 35 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > <DATABASE_ID> NP0012797 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)C3=C4N([H])C(=O)C(OC4=C([H])C(OC([H])([H])[H])=C3[H])=C([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C23H29NO15/c1-7-20(31)24-13-9(3-8(34-2)4-10(13)37-7)21(32)35-5-12-15(26)17(28)19(30)23(39-12)36-6-11-14(25)16(27)18(29)22(33)38-11/h3-4,11-12,14-19,22-23,25-30,33H,1,5-6H2,2H3,(H,24,31)/t11-,12-,14-,15-,16+,17+,18-,19-,22+,23+/m1/s1 > <INCHI_KEY> ISCDDVAKOLFDON-IANVEIBGSA-N > <FORMULA> C23H29NO15 > <MOLECULAR_WEIGHT> 559.477 > <EXACT_MASS> 559.153719238 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 53.17036249949417 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl 7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate > <ALOGPS_LOGP> -1.32 > <JCHEM_LOGP> -2.4097938990000003 > <ALOGPS_LOGS> -1.61 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.25007872253388 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.902078517409175 > <JCHEM_PKA_STRONGEST_BASIC> -3.648659431638835 > <JCHEM_POLAR_SURFACE_AREA> 243.15999999999997 > <JCHEM_REFRACTIVITY> 124.30190000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.37e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl 7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazine-5-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012797 (Arcticoside)RDKit 3D 68 71 0 0 0 0 0 0 0 0999 V2000 8.3984 1.4976 2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3835 1.1269 1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0644 1.8249 0.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 1.4591 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7753 2.2262 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 1.9371 -2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 2.7202 -3.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2913 3.8345 -3.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 0.8450 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 0.0306 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -1.1045 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -1.8882 0.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2643 -1.3833 -1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 -2.4480 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -2.4084 -0.0092 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2841 -1.2784 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 -1.2094 -0.6812 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3841 -0.5629 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8627 0.5826 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 1.2074 0.4544 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3999 2.3798 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 2.7687 0.6094 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3034 2.8566 1.9758 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7219 1.9064 0.2997 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5927 1.8942 1.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2621 0.5122 0.0247 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9962 0.2744 -1.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9785 0.2458 0.7846 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2605 0.2307 2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0141 -2.5325 -1.0897 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3866 -2.3482 -1.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -3.4696 0.0759 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4731 -4.6543 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -3.6928 0.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0647 -4.4124 1.2726 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 0.3501 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4846 -0.3971 1.3533 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5635 -0.0297 2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -0.7040 3.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0071 2.3503 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5956 0.9198 3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 3.0886 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2537 3.5296 -4.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4633 4.4406 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 4.4975 -4.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 0.5725 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 -3.3825 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 -2.4403 -2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 -2.3758 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -0.5742 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3561 0.3211 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 1.3116 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 1.5122 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 3.8080 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0905 3.3469 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2287 2.2804 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3588 1.3245 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9923 -0.2444 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7568 0.5283 -1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6779 -0.7944 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0878 -0.3137 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 -2.9402 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 -2.0296 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 -2.9153 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2943 -4.6169 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 -4.3344 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -3.8339 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9156 -1.2235 1.5951 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 2 0 5 6 1 0 6 7 1 0 7 8 1 0 6 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 17 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 10 36 2 0 36 37 1 0 37 38 1 0 38 39 2 0 38 2 1 0 36 4 1 0 34 15 1 0 28 20 1 0 1 40 1 0 1 41 1 0 5 42 1 0 8 43 1 0 8 44 1 0 8 45 1 0 9 46 1 0 14 47 1 0 14 48 1 0 15 49 1 1 17 50 1 6 19 51 1 0 19 52 1 0 20 53 1 1 22 54 1 6 23 55 1 0 24 56 1 6 25 57 1 0 26 58 1 1 27 59 1 0 28 60 1 6 29 61 1 0 30 62 1 6 31 63 1 0 32 64 1 1 33 65 1 0 34 66 1 6 35 67 1 0 37 68 1 0 M END PDB for NP0012797 (Arcticoside)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 8.398 1.498 2.698 0.00 0.00 C+0 HETATM 2 C UNK 0 7.383 1.127 1.910 0.00 0.00 C+0 HETATM 3 O UNK 0 7.064 1.825 0.762 0.00 0.00 O+0 HETATM 4 C UNK 0 6.021 1.459 -0.066 0.00 0.00 C+0 HETATM 5 C UNK 0 5.775 2.226 -1.203 0.00 0.00 C+0 HETATM 6 C UNK 0 4.759 1.937 -2.083 0.00 0.00 C+0 HETATM 7 O UNK 0 4.522 2.720 -3.228 0.00 0.00 O+0 HETATM 8 C UNK 0 5.291 3.834 -3.552 0.00 0.00 C+0 HETATM 9 C UNK 0 3.988 0.845 -1.786 0.00 0.00 C+0 HETATM 10 C UNK 0 4.172 0.031 -0.669 0.00 0.00 C+0 HETATM 11 C UNK 0 3.296 -1.105 -0.448 0.00 0.00 C+0 HETATM 12 O UNK 0 3.366 -1.888 0.501 0.00 0.00 O+0 HETATM 13 O UNK 0 2.264 -1.383 -1.359 0.00 0.00 O+0 HETATM 14 C UNK 0 1.358 -2.448 -1.245 0.00 0.00 C+0 HETATM 15 C UNK 0 0.490 -2.408 -0.009 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.284 -1.278 0.067 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.410 -1.209 -0.681 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.384 -0.563 0.117 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.863 0.583 -0.468 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.885 1.207 0.454 0.00 0.00 C+0 HETATM 21 O UNK 0 -4.400 2.380 -0.105 0.00 0.00 O+0 HETATM 22 C UNK 0 -5.511 2.769 0.609 0.00 0.00 C+0 HETATM 23 O UNK 0 -5.303 2.857 1.976 0.00 0.00 O+0 HETATM 24 C UNK 0 -6.722 1.906 0.300 0.00 0.00 C+0 HETATM 25 O UNK 0 -7.593 1.894 1.397 0.00 0.00 O+0 HETATM 26 C UNK 0 -6.262 0.512 0.025 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.996 0.274 -1.324 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.979 0.246 0.785 0.00 0.00 C+0 HETATM 29 O UNK 0 -5.261 0.231 2.169 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.014 -2.533 -1.090 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.387 -2.348 -1.308 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.782 -3.470 0.076 0.00 0.00 C+0 HETATM 33 O UNK 0 -2.473 -4.654 -0.058 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.289 -3.693 0.133 0.00 0.00 C+0 HETATM 35 O UNK 0 0.065 -4.412 1.273 0.00 0.00 O+0 HETATM 36 C UNK 0 5.192 0.350 0.182 0.00 0.00 C+0 HETATM 37 N UNK 0 5.485 -0.397 1.353 0.00 0.00 N+0 HETATM 38 C UNK 0 6.564 -0.030 2.221 0.00 0.00 C+0 HETATM 39 O UNK 0 6.818 -0.704 3.267 0.00 0.00 O+0 HETATM 40 H UNK 0 9.007 2.350 2.474 0.00 0.00 H+0 HETATM 41 H UNK 0 8.596 0.920 3.570 0.00 0.00 H+0 HETATM 42 H UNK 0 6.401 3.089 -1.418 0.00 0.00 H+0 HETATM 43 H UNK 0 6.254 3.530 -4.004 0.00 0.00 H+0 HETATM 44 H UNK 0 5.463 4.441 -2.625 0.00 0.00 H+0 HETATM 45 H UNK 0 4.690 4.497 -4.220 0.00 0.00 H+0 HETATM 46 H UNK 0 3.177 0.573 -2.442 0.00 0.00 H+0 HETATM 47 H UNK 0 1.975 -3.382 -1.274 0.00 0.00 H+0 HETATM 48 H UNK 0 0.755 -2.440 -2.177 0.00 0.00 H+0 HETATM 49 H UNK 0 1.165 -2.376 0.872 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.311 -0.574 -1.589 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.356 0.321 -1.413 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.048 1.312 -0.660 0.00 0.00 H+0 HETATM 53 H UNK 0 -3.408 1.512 1.410 0.00 0.00 H+0 HETATM 54 H UNK 0 -5.801 3.808 0.279 0.00 0.00 H+0 HETATM 55 H UNK 0 -6.090 3.347 2.356 0.00 0.00 H+0 HETATM 56 H UNK 0 -7.229 2.280 -0.614 0.00 0.00 H+0 HETATM 57 H UNK 0 -8.359 1.325 1.213 0.00 0.00 H+0 HETATM 58 H UNK 0 -6.992 -0.244 0.355 0.00 0.00 H+0 HETATM 59 H UNK 0 -6.757 0.528 -1.913 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.678 -0.794 0.546 0.00 0.00 H+0 HETATM 61 H UNK 0 -6.088 -0.314 2.267 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.579 -2.940 -2.026 0.00 0.00 H+0 HETATM 63 H UNK 0 -3.480 -2.030 -2.228 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.057 -2.915 1.002 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.294 -4.617 0.522 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.032 -4.334 -0.734 0.00 0.00 H+0 HETATM 67 H UNK 0 0.685 -3.834 1.806 0.00 0.00 H+0 HETATM 68 H UNK 0 4.916 -1.224 1.595 0.00 0.00 H+0 CONECT 1 2 40 41 CONECT 2 1 3 38 CONECT 3 2 4 CONECT 4 3 5 36 CONECT 5 4 6 42 CONECT 6 5 7 9 CONECT 7 6 8 CONECT 8 7 43 44 45 CONECT 9 6 10 46 CONECT 10 9 11 36 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 CONECT 14 13 15 47 48 CONECT 15 14 16 34 49 CONECT 16 15 17 CONECT 17 16 18 30 50 CONECT 18 17 19 CONECT 19 18 20 51 52 CONECT 20 19 21 28 53 CONECT 21 20 22 CONECT 22 21 23 24 54 CONECT 23 22 55 CONECT 24 22 25 26 56 CONECT 25 24 57 CONECT 26 24 27 28 58 CONECT 27 26 59 CONECT 28 26 29 20 60 CONECT 29 28 61 CONECT 30 17 31 32 62 CONECT 31 30 63 CONECT 32 30 33 34 64 CONECT 33 32 65 CONECT 34 32 35 15 66 CONECT 35 34 67 CONECT 36 10 37 4 CONECT 37 36 38 68 CONECT 38 37 39 2 CONECT 39 38 CONECT 40 1 CONECT 41 1 CONECT 42 5 CONECT 43 8 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 14 CONECT 48 14 CONECT 49 15 CONECT 50 17 CONECT 51 19 CONECT 52 19 CONECT 53 20 CONECT 54 22 CONECT 55 23 CONECT 56 24 CONECT 57 25 CONECT 58 26 CONECT 59 27 CONECT 60 28 CONECT 61 29 CONECT 62 30 CONECT 63 31 CONECT 64 32 CONECT 65 33 CONECT 66 34 CONECT 67 35 CONECT 68 37 MASTER 0 0 0 0 0 0 0 0 68 0 142 0 END SMILES for NP0012797 (Arcticoside)[H]O[C@@]1([H])O[C@]([H])(C([H])([H])O[C@@]2([H])O[C@]([H])(C([H])([H])OC(=O)C3=C4N([H])C(=O)C(OC4=C([H])C(OC([H])([H])[H])=C3[H])=C([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0012797 (Arcticoside)InChI=1S/C23H29NO15/c1-7-20(31)24-13-9(3-8(34-2)4-10(13)37-7)21(32)35-5-12-15(26)17(28)19(30)23(39-12)36-6-11-14(25)16(27)18(29)22(33)38-11/h3-4,11-12,14-19,22-23,25-30,33H,1,5-6H2,2H3,(H,24,31)/t11-,12-,14-,15-,16+,17+,18-,19-,22+,23+/m1/s1 3D Structure for NP0012797 (Arcticoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C23H29NO15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 559.4770 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 559.15372 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl 7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy}oxan-2-yl]methyl 7-methoxy-2-methylidene-3-oxo-4H-1,4-benzoxazine-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1=CC2=C(NC(=O)C(=C)O2)C(=C1)C(=O)OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C23H29NO15/c1-7-20(31)24-13-9(3-8(34-2)4-10(13)37-7)21(32)35-5-12-15(26)17(28)19(30)23(39-12)36-6-11-14(25)16(27)18(29)22(33)38-11/h3-4,11-12,14-19,22-23,25-30,33H,1,5-6H2,2H3,(H,24,31)/t11-,12-,14-,15-,16+,17+,18-,19-,22+,23+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ISCDDVAKOLFDON-IANVEIBGSA-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 | NPA002968 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 32675065 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139583920 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|