Showing NP-Card for Ergoxanthin (NP0021574)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 06:51:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:36:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0021574 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Ergoxanthin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Ergoxanthin is found in Blennoria sp. It was first documented in 1971 (PMID: 5167268). Based on a literature review very few articles have been published on Ergoxanthin (PMID: 18425741). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0021574 (Ergoxanthin)Mrv1652306242105163D 73 79 0 0 0 0 999 V2000 6.0519 0.9145 3.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 0.5225 2.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 1.3023 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 2.4053 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 0.8527 0.2026 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6370 0.8818 -0.6872 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6062 -0.0547 -0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 -1.3100 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4345 -2.3730 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -1.1677 -1.7951 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3357 0.3340 -2.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4525 0.6075 -3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 1.9422 -0.2581 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1685 1.8065 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 2.7730 0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4547 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -0.6257 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 -1.9042 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -2.0629 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6799 -1.0167 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -1.1633 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -1.6555 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 -1.7775 2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 -1.3972 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -0.8825 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 -0.7712 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -0.2790 -1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 -0.5093 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -0.3380 -2.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2728 -0.3351 -1.0939 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0407 -1.2418 -1.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 1.0832 -1.3421 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1728 1.2925 -1.1925 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9048 0.3852 -0.2974 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0274 -0.2774 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1267 -0.7002 0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5597 -0.9126 1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 -0.4560 0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9432 -1.4900 1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3074 0.9012 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 1.2272 2.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 1.7362 -0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 0.2796 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 1.3251 0.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 -0.3938 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 0.1203 4.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 1.1699 4.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6355 1.8611 3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0862 1.8878 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8278 -1.7003 -2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.5476 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 0.6553 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4444 0.4179 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3487 -0.1294 -3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3944 1.6301 -3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 2.9153 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 1.9054 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -2.7298 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 -3.0677 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 -1.9691 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 -2.1735 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 0.0461 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5387 -0.7241 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 1.4723 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3044 2.3542 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5925 1.3125 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4296 0.9550 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0136 -0.1208 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0661 0.1239 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8368 -1.3762 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2854 -1.6759 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9531 -1.8118 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 2.2674 0.6835 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 2 0 0 0 0 5 3 1 1 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 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 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 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 6 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 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 20 43 2 0 0 0 0 43 44 1 0 0 0 0 17 45 1 0 0 0 0 45 5 1 0 0 0 0 11 6 1 0 0 0 0 43 16 1 0 0 0 0 26 21 1 0 0 0 0 38 30 1 0 0 0 0 39 24 1 0 0 0 0 42 32 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 6 49 1 6 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 6 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 27 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 6 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 1 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 6 0 0 0 37 72 1 0 0 0 0 44 73 1 0 0 0 0 M END 3D MOL for NP0021574 (Ergoxanthin)RDKit 3D 73 79 0 0 0 0 0 0 0 0999 V2000 6.0519 0.9145 3.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 0.5225 2.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 1.3023 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 2.4053 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 0.8527 0.2026 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6370 0.8818 -0.6872 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6062 -0.0547 -0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 -1.3100 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4345 -2.3730 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -1.1677 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3357 0.3340 -2.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4525 0.6075 -3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 1.9422 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 1.8065 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 2.7730 0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4547 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -0.6257 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 -1.9042 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -2.0629 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6799 -1.0167 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -1.1633 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -1.6555 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 -1.7775 2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 -1.3972 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -0.8825 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 -0.7712 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -0.2790 -1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 -0.5093 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -0.3380 -2.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2728 -0.3351 -1.0939 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0407 -1.2418 -1.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 1.0832 -1.3421 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1728 1.2925 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9048 0.3852 -0.2974 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0274 -0.2774 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1267 -0.7002 0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5597 -0.9126 1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 -0.4560 0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9432 -1.4900 1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3074 0.9012 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 1.2272 2.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 1.7362 -0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 0.2796 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 1.3251 0.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 -0.3938 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 0.1203 4.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 1.1699 4.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6355 1.8611 3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0862 1.8878 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8278 -1.7003 -2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.5476 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 0.6553 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4444 0.4179 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3487 -0.1294 -3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3944 1.6301 -3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 2.9153 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 1.9054 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -2.7298 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 -3.0677 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 -1.9691 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 -2.1735 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 0.0461 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5387 -0.7241 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 1.4723 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3044 2.3542 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5925 1.3125 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4296 0.9550 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0136 -0.1208 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0661 0.1239 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8368 -1.3762 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2854 -1.6759 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9531 -1.8118 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 2.2674 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 25 28 1 0 28 29 2 0 28 30 1 0 30 31 1 6 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 1 38 40 1 0 40 41 2 0 40 42 1 0 20 43 2 0 43 44 1 0 17 45 1 0 45 5 1 0 11 6 1 0 43 16 1 0 26 21 1 0 38 30 1 0 39 24 1 0 42 32 1 0 1 46 1 0 1 47 1 0 1 48 1 0 6 49 1 6 10 50 1 0 10 51 1 0 11 52 1 6 12 53 1 0 12 54 1 0 12 55 1 0 13 56 1 0 13 57 1 0 18 58 1 0 19 59 1 0 22 60 1 0 23 61 1 0 27 62 1 0 31 63 1 0 32 64 1 6 33 65 1 0 33 66 1 0 34 67 1 1 35 68 1 0 35 69 1 0 35 70 1 0 36 71 1 6 37 72 1 0 44 73 1 0 M END 3D SDF for NP0021574 (Ergoxanthin)Mrv1652306242105163D 73 79 0 0 0 0 999 V2000 6.0519 0.9145 3.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 0.5225 2.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 1.3023 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 2.4053 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 0.8527 0.2026 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6370 0.8818 -0.6872 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6062 -0.0547 -0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 -1.3100 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4345 -2.3730 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -1.1677 -1.7951 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3357 0.3340 -2.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4525 0.6075 -3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 1.9422 -0.2581 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1685 1.8065 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 2.7730 0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4547 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -0.6257 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 -1.9042 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -2.0629 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6799 -1.0167 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -1.1633 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -1.6555 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 -1.7775 2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 -1.3972 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -0.8825 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 -0.7712 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -0.2790 -1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 -0.5093 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -0.3380 -2.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2728 -0.3351 -1.0939 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0407 -1.2418 -1.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 1.0832 -1.3421 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1728 1.2925 -1.1925 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9048 0.3852 -0.2974 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0274 -0.2774 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1267 -0.7002 0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5597 -0.9126 1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 -0.4560 0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9432 -1.4900 1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3074 0.9012 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 1.2272 2.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 1.7362 -0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 0.2796 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 1.3251 0.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 -0.3938 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 0.1203 4.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 1.1699 4.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6355 1.8611 3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0862 1.8878 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8278 -1.7003 -2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.5476 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 0.6553 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4444 0.4179 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3487 -0.1294 -3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3944 1.6301 -3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 2.9153 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 1.9054 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -2.7298 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 -3.0677 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 -1.9691 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 -2.1735 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 0.0461 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5387 -0.7241 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 1.4723 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3044 2.3542 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5925 1.3125 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4296 0.9550 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0136 -0.1208 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0661 0.1239 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8368 -1.3762 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2854 -1.6759 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9531 -1.8118 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 2.2674 0.6835 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 2 0 0 0 0 5 3 1 1 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 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 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 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 6 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 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 42 1 0 0 0 0 20 43 2 0 0 0 0 43 44 1 0 0 0 0 17 45 1 0 0 0 0 45 5 1 0 0 0 0 11 6 1 0 0 0 0 43 16 1 0 0 0 0 26 21 1 0 0 0 0 38 30 1 0 0 0 0 39 24 1 0 0 0 0 42 32 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 6 49 1 6 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 6 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 27 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 6 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 1 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 6 0 0 0 37 72 1 0 0 0 0 44 73 1 0 0 0 0 M END > <DATABASE_ID> NP0021574 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C(O[C@]34C(=O)O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])O[H])[C@@]4(O[H])C2=O)=C([H])C([H])=C1C1=C(O[H])C2=C(O[C@](C(=O)OC([H])([H])[H])(C([H])([H])C2=O)[C@@]2([H])OC(=O)C([H])([H])[C@]2([H])C([H])([H])[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C31H28O14/c1-11-8-18-30(40)25(37)21-17(45-31(30,24(11)36)28(39)42-18)7-5-14(23(21)35)13-4-6-16-20(22(13)34)15(32)10-29(44-16,27(38)41-3)26-12(2)9-19(33)43-26/h4-7,11-12,18,24,26,34-36,40H,8-10H2,1-3H3/t11-,12+,18-,24+,26+,29-,30-,31+/m1/s1 > <INCHI_KEY> SWIZJORSFXSOLY-UHFFFAOYSA-N > <FORMULA> C31H28O14 > <MOLECULAR_WEIGHT> 624.551 > <EXACT_MASS> 624.147905582 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 73 > <JCHEM_AVERAGE_POLARIZABILITY> 60.16912790573937 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2R)-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-6-[(1R,10S,11R,13R,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0^{1,10}.0^{3,8}]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2H-1-benzopyran-2-carboxylate > <ALOGPS_LOGP> 2.04 > <JCHEM_LOGP> 2.605802932333333 > <ALOGPS_LOGS> -3.37 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 8.595460362421615 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.842487353364943 > <JCHEM_PKA_STRONGEST_BASIC> -3.497571507210549 > <JCHEM_POLAR_SURFACE_AREA> 212.41999999999996 > <JCHEM_REFRACTIVITY> 145.75610000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.65e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (2R)-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-6-[(1R,10S,11R,13R,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0^{1,10}.0^{3,8}]hexadeca-3,5,7-trien-6-yl]-3H-1-benzopyran-2-carboxylate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0021574 (Ergoxanthin)RDKit 3D 73 79 0 0 0 0 0 0 0 0999 V2000 6.0519 0.9145 3.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6461 0.5225 2.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 1.3023 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4612 2.4053 1.6833 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 0.8527 0.2026 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6370 0.8818 -0.6872 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6062 -0.0547 -0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1732 -1.3100 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4345 -2.3730 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -1.1677 -1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3357 0.3340 -2.0416 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4525 0.6075 -3.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 1.9422 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 1.8065 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 2.7730 0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 0.4547 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 -0.6257 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9102 -1.9042 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 -2.0629 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6799 -1.0167 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7749 -1.1633 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -1.6555 1.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 -1.7775 2.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 -1.3972 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -0.8825 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 -0.7712 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -0.2790 -1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 -0.5093 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -0.3380 -2.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2728 -0.3351 -1.0939 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0407 -1.2418 -1.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6971 1.0832 -1.3421 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1728 1.2925 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9048 0.3852 -0.2974 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0274 -0.2774 -1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1267 -0.7002 0.3802 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5597 -0.9126 1.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6545 -0.4560 0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9432 -1.4900 1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3074 0.9012 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 1.2272 2.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 1.7362 -0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 0.2796 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 1.3251 0.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 -0.3938 0.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 0.1203 4.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 1.1699 4.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6355 1.8611 3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0862 1.8878 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8278 -1.7003 -2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.5476 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 0.6553 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4444 0.4179 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3487 -0.1294 -3.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3944 1.6301 -3.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 2.9153 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 1.9054 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -2.7298 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 -3.0677 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 -1.9691 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 -2.1735 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 0.0461 -2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5387 -0.7241 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3444 1.4723 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3044 2.3542 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5925 1.3125 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4296 0.9550 0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0136 -0.1208 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0661 0.1239 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8368 -1.3762 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2854 -1.6759 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9531 -1.8118 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 2.2674 0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 25 28 1 0 28 29 2 0 28 30 1 0 30 31 1 6 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 1 38 40 1 0 40 41 2 0 40 42 1 0 20 43 2 0 43 44 1 0 17 45 1 0 45 5 1 0 11 6 1 0 43 16 1 0 26 21 1 0 38 30 1 0 39 24 1 0 42 32 1 0 1 46 1 0 1 47 1 0 1 48 1 0 6 49 1 6 10 50 1 0 10 51 1 0 11 52 1 6 12 53 1 0 12 54 1 0 12 55 1 0 13 56 1 0 13 57 1 0 18 58 1 0 19 59 1 0 22 60 1 0 23 61 1 0 27 62 1 0 31 63 1 0 32 64 1 6 33 65 1 0 33 66 1 0 34 67 1 1 35 68 1 0 35 69 1 0 35 70 1 0 36 71 1 6 37 72 1 0 44 73 1 0 M END PDB for NP0021574 (Ergoxanthin)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 6.052 0.915 3.974 0.00 0.00 C+0 HETATM 2 O UNK 0 5.646 0.523 2.675 0.00 0.00 O+0 HETATM 3 C UNK 0 5.875 1.302 1.575 0.00 0.00 C+0 HETATM 4 O UNK 0 6.461 2.405 1.683 0.00 0.00 O+0 HETATM 5 C UNK 0 5.426 0.853 0.203 0.00 0.00 C+0 HETATM 6 C UNK 0 6.637 0.882 -0.687 0.00 0.00 C+0 HETATM 7 O UNK 0 7.606 -0.055 -0.193 0.00 0.00 O+0 HETATM 8 C UNK 0 7.173 -1.310 -0.575 0.00 0.00 C+0 HETATM 9 O UNK 0 7.434 -2.373 0.018 0.00 0.00 O+0 HETATM 10 C UNK 0 6.357 -1.168 -1.795 0.00 0.00 C+0 HETATM 11 C UNK 0 6.336 0.334 -2.042 0.00 0.00 C+0 HETATM 12 C UNK 0 7.452 0.608 -3.034 0.00 0.00 C+0 HETATM 13 C UNK 0 4.471 1.942 -0.258 0.00 0.00 C+0 HETATM 14 C UNK 0 3.168 1.807 0.453 0.00 0.00 C+0 HETATM 15 O UNK 0 2.615 2.773 0.975 0.00 0.00 O+0 HETATM 16 C UNK 0 2.588 0.455 0.494 0.00 0.00 C+0 HETATM 17 C UNK 0 3.446 -0.626 0.400 0.00 0.00 C+0 HETATM 18 C UNK 0 2.910 -1.904 0.441 0.00 0.00 C+0 HETATM 19 C UNK 0 1.551 -2.063 0.574 0.00 0.00 C+0 HETATM 20 C UNK 0 0.680 -1.017 0.669 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.775 -1.163 0.814 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.367 -1.656 1.928 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.741 -1.778 2.024 0.00 0.00 C+0 HETATM 24 C UNK 0 -3.535 -1.397 0.980 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.980 -0.883 -0.197 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.601 -0.771 -0.264 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.944 -0.279 -1.363 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.843 -0.509 -1.306 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.376 -0.338 -2.436 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.273 -0.335 -1.094 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.041 -1.242 -1.849 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.697 1.083 -1.342 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.173 1.293 -1.192 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.905 0.385 -0.297 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.027 -0.277 -1.089 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.127 -0.700 0.380 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.560 -0.913 1.688 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.654 -0.456 0.389 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.943 -1.490 1.007 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.307 0.901 0.882 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.228 1.227 2.084 0.00 0.00 O+0 HETATM 42 O UNK 0 -5.088 1.736 -0.216 0.00 0.00 O+0 HETATM 43 C UNK 0 1.240 0.280 0.625 0.00 0.00 C+0 HETATM 44 O UNK 0 0.358 1.325 0.717 0.00 0.00 O+0 HETATM 45 O UNK 0 4.795 -0.394 0.271 0.00 0.00 O+0 HETATM 46 H UNK 0 6.542 0.120 4.545 0.00 0.00 H+0 HETATM 47 H UNK 0 5.096 1.170 4.517 0.00 0.00 H+0 HETATM 48 H UNK 0 6.636 1.861 3.935 0.00 0.00 H+0 HETATM 49 H UNK 0 7.086 1.888 -0.749 0.00 0.00 H+0 HETATM 50 H UNK 0 6.828 -1.700 -2.671 0.00 0.00 H+0 HETATM 51 H UNK 0 5.331 -1.548 -1.697 0.00 0.00 H+0 HETATM 52 H UNK 0 5.370 0.655 -2.446 0.00 0.00 H+0 HETATM 53 H UNK 0 8.444 0.418 -2.577 0.00 0.00 H+0 HETATM 54 H UNK 0 7.349 -0.129 -3.855 0.00 0.00 H+0 HETATM 55 H UNK 0 7.394 1.630 -3.429 0.00 0.00 H+0 HETATM 56 H UNK 0 4.917 2.915 0.017 0.00 0.00 H+0 HETATM 57 H UNK 0 4.248 1.905 -1.328 0.00 0.00 H+0 HETATM 58 H UNK 0 3.598 -2.730 0.366 0.00 0.00 H+0 HETATM 59 H UNK 0 1.119 -3.068 0.607 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.764 -1.969 2.779 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.173 -2.174 2.928 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.339 0.046 -2.176 0.00 0.00 H+0 HETATM 63 H UNK 0 -6.539 -0.724 -2.506 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.344 1.472 -2.296 0.00 0.00 H+0 HETATM 65 H UNK 0 -7.304 2.354 -0.830 0.00 0.00 H+0 HETATM 66 H UNK 0 -7.593 1.313 -2.241 0.00 0.00 H+0 HETATM 67 H UNK 0 -8.430 0.955 0.526 0.00 0.00 H+0 HETATM 68 H UNK 0 -10.014 -0.121 -0.658 0.00 0.00 H+0 HETATM 69 H UNK 0 -9.066 0.124 -2.138 0.00 0.00 H+0 HETATM 70 H UNK 0 -8.837 -1.376 -1.213 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.285 -1.676 -0.167 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.953 -1.812 1.817 0.00 0.00 H+0 HETATM 73 H UNK 0 0.588 2.267 0.684 0.00 0.00 H+0 CONECT 1 2 46 47 48 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 13 45 CONECT 6 5 7 11 49 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 50 51 CONECT 11 10 12 6 52 CONECT 12 11 53 54 55 CONECT 13 5 14 56 57 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 43 CONECT 17 16 18 45 CONECT 18 17 19 58 CONECT 19 18 20 59 CONECT 20 19 21 43 CONECT 21 20 22 26 CONECT 22 21 23 60 CONECT 23 22 24 61 CONECT 24 23 25 39 CONECT 25 24 26 28 CONECT 26 25 27 21 CONECT 27 26 62 CONECT 28 25 29 30 CONECT 29 28 CONECT 30 28 31 32 38 CONECT 31 30 63 CONECT 32 30 33 42 64 CONECT 33 32 34 65 66 CONECT 34 33 35 36 67 CONECT 35 34 68 69 70 CONECT 36 34 37 38 71 CONECT 37 36 72 CONECT 38 36 39 40 30 CONECT 39 38 24 CONECT 40 38 41 42 CONECT 41 40 CONECT 42 40 32 CONECT 43 20 44 16 CONECT 44 43 73 CONECT 45 17 5 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 6 CONECT 50 10 CONECT 51 10 CONECT 52 11 CONECT 53 12 CONECT 54 12 CONECT 55 12 CONECT 56 13 CONECT 57 13 CONECT 58 18 CONECT 59 19 CONECT 60 22 CONECT 61 23 CONECT 62 27 CONECT 63 31 CONECT 64 32 CONECT 65 33 CONECT 66 33 CONECT 67 34 CONECT 68 35 CONECT 69 35 CONECT 70 35 CONECT 71 36 CONECT 72 37 CONECT 73 44 MASTER 0 0 0 0 0 0 0 0 73 0 158 0 END SMILES for NP0021574 (Ergoxanthin)[H]OC1=C2C(O[C@]34C(=O)O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]3([H])O[H])[C@@]4(O[H])C2=O)=C([H])C([H])=C1C1=C(O[H])C2=C(O[C@](C(=O)OC([H])([H])[H])(C([H])([H])C2=O)[C@@]2([H])OC(=O)C([H])([H])[C@]2([H])C([H])([H])[H])C([H])=C1[H] INCHI for NP0021574 (Ergoxanthin)InChI=1S/C31H28O14/c1-11-8-18-30(40)25(37)21-17(45-31(30,24(11)36)28(39)42-18)7-5-14(23(21)35)13-4-6-16-20(22(13)34)15(32)10-29(44-16,27(38)41-3)26-12(2)9-19(33)43-26/h4-7,11-12,18,24,26,34-36,40H,8-10H2,1-3H3/t11-,12+,18-,24+,26+,29-,30-,31+/m1/s1 3D Structure for NP0021574 (Ergoxanthin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C31H28O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.5510 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.14791 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (2R)-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-6-[(1R,10S,11R,13R,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0^{1,10}.0^{3,8}]hexadeca-3,5,7-trien-6-yl]-3,4-dihydro-2H-1-benzopyran-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (2R)-5-hydroxy-2-[(2S,3S)-3-methyl-5-oxooxolan-2-yl]-4-oxo-6-[(1R,10S,11R,13R,14S)-7,10,14-trihydroxy-13-methyl-9,15-dioxo-2,16-dioxatetracyclo[9.3.2.0^{1,10}.0^{3,8}]hexadeca-3,5,7-trien-6-yl]-3H-1-benzopyran-2-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)C1(CC(=O)C2=C(O1)C=CC(=C2O)C1=C(O)C2=C(OC34C(O)C(C)CC(OC3=O)C4(O)C2=O)C=C1)C1OC(=O)CC1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C31H28O14/c1-11-8-18-30(40)25(37)21-17(45-31(30,24(11)36)28(39)42-18)7-5-14(23(21)35)13-4-6-16-20(22(13)34)15(32)10-29(44-16,27(38)41-3)26-12(2)9-19(33)43-26/h4-7,11-12,18,24,26,34-36,40H,8-10H2,1-3H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SWIZJORSFXSOLY-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | NPA004211 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78444957 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101324893 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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