Showing NP-Card for methyl 5-glucosyl-5,6-dihydro-apo-4,4′-lycopenoate (NP0012652)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 21:59:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:12:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0012652 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | methyl 5-glucosyl-5,6-dihydro-apo-4,4′-lycopenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | methyl 5-glucosyl-5,6-dihydro-apo-4,4′-lycopenoate is found in Rubritalea squalenifaciens. It was first documented in 2008 (PMID: 19194031). Based on a literature review very few articles have been published on methyl 5-glucosyl-5,6-dihydro-apo-4,4'-lycopenoate (PMID: 24663119). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0012652 (methyl 5-glucosyl-5,6-dihydro-apo-4,4′-lycopenoate)Mrv1652307012121593D 99 99 0 0 0 0 999 V2000 10.3319 -2.7581 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7129 -1.3932 -0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0653 -1.0170 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9685 -1.7982 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3727 0.4657 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8560 0.7540 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4611 1.2213 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4392 2.3070 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3317 1.9532 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9921 2.1730 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1933 3.3724 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5801 1.1167 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 0.7978 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 -0.0836 1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -1.1043 2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 -1.6875 3.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -1.1247 2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -1.6333 3.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 -1.1499 2.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -0.3234 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 0.1498 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 -0.4849 2.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 0.9057 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 1.3516 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 1.1542 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 0.9635 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 0.9545 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 0.2899 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 0.0505 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 0.4992 -0.9980 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4890 0.9235 -1.9038 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4459 1.6362 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 1.7170 -3.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2571 -0.3760 -2.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8382 -1.0233 -1.1102 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8202 -0.1945 -0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1036 -0.5396 -0.8936 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9797 0.5747 -0.3471 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8922 0.6991 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4586 -1.8735 -0.3998 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1826 -1.7305 0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2017 -2.7364 -0.0967 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5769 -2.2922 1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2223 -2.4481 -1.2321 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6322 -2.8922 -2.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3089 -2.7965 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3834 -3.3599 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0314 -3.2124 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2793 -0.0251 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9654 1.7324 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3055 0.6991 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4767 0.2941 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6740 3.1881 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6468 0.9038 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 3.5639 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9617 4.2510 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 3.6316 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4795 0.5256 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 1.4240 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 -0.7577 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5932 -0.7084 4.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 -1.6143 3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2545 -2.5056 4.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 -0.4998 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 -2.2723 4.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -1.6236 3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 0.2812 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -0.1485 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -0.2485 3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -1.6347 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 1.3029 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 1.7329 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 1.3386 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 1.9489 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 1.0785 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 0.0392 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -0.0873 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -0.5509 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 -0.1246 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 1.5309 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9901 2.7052 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2930 1.3136 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4362 1.8049 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3873 1.1696 -3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5821 2.6684 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9735 1.9705 -3.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0381 -0.0420 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5134 -0.9810 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0492 -1.0219 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2490 -0.4621 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0784 0.4407 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7255 1.5522 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6568 1.3725 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0913 -2.4715 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0730 -1.3283 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4921 -3.8139 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2084 -1.7756 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3037 -3.1078 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6544 -2.6561 -2.5587 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 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 2 0 0 0 0 21 22 1 0 0 0 0 21 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 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 35 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 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 20 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 1 0 0 0 37 90 1 6 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 6 0 0 0 41 95 1 0 0 0 0 42 96 1 1 0 0 0 43 97 1 0 0 0 0 44 98 1 1 0 0 0 45 99 1 0 0 0 0 M END 3D MOL for NP0012652 (methyl 5-glucosyl-5,6-dihydro-apo-4,4′-lycopenoate)RDKit 3D 99 99 0 0 0 0 0 0 0 0999 V2000 10.3319 -2.7581 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7129 -1.3932 -0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0653 -1.0170 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9685 -1.7982 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3727 0.4657 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8560 0.7540 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4611 1.2213 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4392 2.3070 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3317 1.9532 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9921 2.1730 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1933 3.3724 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5801 1.1167 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 0.7978 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 -0.0836 1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -1.1043 2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 -1.6875 3.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -1.1247 2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -1.6333 3.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 -1.1499 2.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -0.3234 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 0.1498 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 -0.4849 2.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 0.9057 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 1.3516 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 1.1542 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 0.9635 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 0.9545 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 0.2899 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 0.0505 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 0.4992 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4890 0.9235 -1.9038 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4459 1.6362 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 1.7170 -3.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2571 -0.3760 -2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8382 -1.0233 -1.1102 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8202 -0.1945 -0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1036 -0.5396 -0.8936 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9797 0.5747 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8922 0.6991 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4586 -1.8735 -0.3998 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1826 -1.7305 0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2017 -2.7364 -0.0967 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5769 -2.2922 1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2223 -2.4481 -1.2321 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6322 -2.8922 -2.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3089 -2.7965 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3834 -3.3599 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0314 -3.2124 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2793 -0.0251 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9654 1.7324 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3055 0.6991 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4767 0.2941 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6740 3.1881 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6468 0.9038 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 3.5639 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9617 4.2510 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 3.6316 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4795 0.5256 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 1.4240 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 -0.7577 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5932 -0.7084 4.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 -1.6143 3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2545 -2.5056 4.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 -0.4998 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 -2.2723 4.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -1.6236 3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 0.2812 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -0.1485 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -0.2485 3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -1.6347 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 1.3029 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 1.7329 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 1.3386 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 1.9489 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 1.0785 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 0.0392 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -0.0873 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -0.5509 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 -0.1246 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 1.5309 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9901 2.7052 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2930 1.3136 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4362 1.8049 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3873 1.1696 -3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5821 2.6684 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9735 1.9705 -3.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0381 -0.0420 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5134 -0.9810 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0492 -1.0219 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2490 -0.4621 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0784 0.4407 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7255 1.5522 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6568 1.3725 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0913 -2.4715 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0730 -1.3283 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4921 -3.8139 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2084 -1.7756 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3037 -3.1078 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6544 -2.6561 -2.5587 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 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 31 30 1 1 31 32 1 0 31 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 35 1 0 1 46 1 0 1 47 1 0 1 48 1 0 6 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 8 53 1 0 9 54 1 0 11 55 1 0 11 56 1 0 11 57 1 0 12 58 1 0 13 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 16 63 1 0 17 64 1 0 18 65 1 0 19 66 1 0 20 67 1 0 22 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 24 72 1 0 25 73 1 0 27 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 29 78 1 0 30 79 1 0 30 80 1 0 32 81 1 0 32 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 33 86 1 0 34 87 1 0 34 88 1 0 35 89 1 1 37 90 1 6 38 91 1 0 38 92 1 0 39 93 1 0 40 94 1 6 41 95 1 0 42 96 1 1 43 97 1 0 44 98 1 1 45 99 1 0 M END 3D SDF for NP0012652 (methyl 5-glucosyl-5,6-dihydro-apo-4,4′-lycopenoate)Mrv1652307012121593D 99 99 0 0 0 0 999 V2000 10.3319 -2.7581 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7129 -1.3932 -0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0653 -1.0170 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9685 -1.7982 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3727 0.4657 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8560 0.7540 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4611 1.2213 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4392 2.3070 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3317 1.9532 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9921 2.1730 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1933 3.3724 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5801 1.1167 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 0.7978 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 -0.0836 1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -1.1043 2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 -1.6875 3.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -1.1247 2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -1.6333 3.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 -1.1499 2.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -0.3234 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 0.1498 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 -0.4849 2.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 0.9057 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 1.3516 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 1.1542 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 0.9635 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 0.9545 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 0.2899 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 0.0505 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 0.4992 -0.9980 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4890 0.9235 -1.9038 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4459 1.6362 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 1.7170 -3.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2571 -0.3760 -2.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8382 -1.0233 -1.1102 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8202 -0.1945 -0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1036 -0.5396 -0.8936 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9797 0.5747 -0.3471 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8922 0.6991 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4586 -1.8735 -0.3998 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1826 -1.7305 0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2017 -2.7364 -0.0967 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5769 -2.2922 1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2223 -2.4481 -1.2321 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6322 -2.8922 -2.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3089 -2.7965 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3834 -3.3599 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0314 -3.2124 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2793 -0.0251 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9654 1.7324 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3055 0.6991 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4767 0.2941 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6740 3.1881 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6468 0.9038 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 3.5639 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9617 4.2510 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 3.6316 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4795 0.5256 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 1.4240 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 -0.7577 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5932 -0.7084 4.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 -1.6143 3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2545 -2.5056 4.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 -0.4998 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 -2.2723 4.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -1.6236 3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 0.2812 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -0.1485 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -0.2485 3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -1.6347 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 1.3029 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 1.7329 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 1.3386 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 1.9489 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 1.0785 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 0.0392 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -0.0873 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -0.5509 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 -0.1246 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 1.5309 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9901 2.7052 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2930 1.3136 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4362 1.8049 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3873 1.1696 -3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5821 2.6684 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9735 1.9705 -3.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0381 -0.0420 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5134 -0.9810 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0492 -1.0219 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2490 -0.4621 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0784 0.4407 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7255 1.5522 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6568 1.3725 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0913 -2.4715 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0730 -1.3283 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4921 -3.8139 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2084 -1.7756 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3037 -3.1078 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6544 -2.6561 -2.5587 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 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 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 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 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 2 0 0 0 0 21 22 1 0 0 0 0 21 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 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 31 30 1 1 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 35 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 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 58 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 64 1 0 0 0 0 18 65 1 0 0 0 0 19 66 1 0 0 0 0 20 67 1 0 0 0 0 22 68 1 0 0 0 0 22 69 1 0 0 0 0 22 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 25 73 1 0 0 0 0 27 74 1 0 0 0 0 27 75 1 0 0 0 0 27 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 89 1 1 0 0 0 37 90 1 6 0 0 0 38 91 1 0 0 0 0 38 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 6 0 0 0 41 95 1 0 0 0 0 42 96 1 1 0 0 0 43 97 1 0 0 0 0 44 98 1 1 0 0 0 45 99 1 0 0 0 0 M END > <DATABASE_ID> NP0012652 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(\[H])=C(\[H])/C(=C(/[H])\C(\[H])=C(\[H])/C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(\[H])/C(/[H])=C(/C(/[H])=C(\[H])/C(/[H])=C(/C(=O)OC([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C38H54O7/c1-27(17-11-19-29(3)21-13-23-31(5)37(43)44-8)15-9-10-16-28(2)18-12-20-30(4)22-14-24-38(6,7)25-32-34(40)36(42)35(41)33(26-39)45-32/h9-23,32-36,39-42H,24-26H2,1-8H3/b10-9-,17-11+,18-12-,21-13+,22-14-,27-15+,28-16+,29-19+,30-20-,31-23+/t32-,33-,34+,35+,36-/m1/s1 > <INCHI_KEY> VVFBOZZJPYSOOO-UHFFFAOYSA-N > <FORMULA> C38H54O7 > <MOLECULAR_WEIGHT> 622.843 > <EXACT_MASS> 622.386954079 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 99 > <JCHEM_AVERAGE_POLARIZABILITY> 78.0600954918326 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> methyl (2E,4E,6E,8Z,10E,12Z,14E,16Z,18Z,20Z)-2,6,10,15,19,23,23-heptamethyl-24-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate > <ALOGPS_LOGP> 6.09 > <JCHEM_LOGP> 5.9068687696666675 > <ALOGPS_LOGS> -5.54 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.5137217414762 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.608932054952717 > <JCHEM_PKA_STRONGEST_BASIC> -2.978823462816395 > <JCHEM_POLAR_SURFACE_AREA> 116.45000000000002 > <JCHEM_REFRACTIVITY> 193.14430000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.78e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> methyl (2E,4E,6E,8Z,10E,12Z,14E,16Z,18Z,20Z)-2,6,10,15,19,23,23-heptamethyl-24-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0012652 (methyl 5-glucosyl-5,6-dihydro-apo-4,4′-lycopenoate)RDKit 3D 99 99 0 0 0 0 0 0 0 0999 V2000 10.3319 -2.7581 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7129 -1.3932 -0.8629 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0653 -1.0170 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9685 -1.7982 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3727 0.4657 -1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8560 0.7540 -1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4611 1.2213 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4392 2.3070 -1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3317 1.9532 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9921 2.1730 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1933 3.3724 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5801 1.1167 0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 0.7978 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0818 -0.0836 1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 -1.1043 2.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 -1.6875 3.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 -1.1247 2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3538 -1.6333 3.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 -1.1499 2.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4135 -0.3234 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 0.1498 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0909 -0.4849 2.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 0.9057 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0772 1.3516 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 1.1542 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4153 0.9635 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 0.9545 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8791 0.2899 -1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 0.0505 -1.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2868 0.4992 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4890 0.9235 -1.9038 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4459 1.6362 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 1.7170 -3.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2571 -0.3760 -2.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8382 -1.0233 -1.1102 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8202 -0.1945 -0.5156 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1036 -0.5396 -0.8936 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9797 0.5747 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8922 0.6991 1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4586 -1.8735 -0.3998 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1826 -1.7305 0.7975 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2017 -2.7364 -0.0967 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.5769 -2.2922 1.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2223 -2.4481 -1.2321 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6322 -2.8922 -2.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3089 -2.7965 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3834 -3.3599 -1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0314 -3.2124 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2793 -0.0251 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9654 1.7324 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3055 0.6991 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4767 0.2941 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6740 3.1881 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6468 0.9038 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 3.5639 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9617 4.2510 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8675 3.6316 -1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4795 0.5256 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 1.4240 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2883 -0.7577 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5932 -0.7084 4.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7783 -1.6143 3.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2545 -2.5056 4.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 -0.4998 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 -2.2723 4.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -1.6236 3.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 0.2812 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -0.1485 2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -0.2485 3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -1.6347 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 1.3029 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 1.7329 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 1.3386 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 1.9489 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 1.0785 1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 0.0392 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 -0.0873 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 -0.5509 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 -0.1246 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0665 1.5309 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9901 2.7052 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2930 1.3136 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4362 1.8049 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3873 1.1696 -3.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5821 2.6684 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9735 1.9705 -3.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0381 -0.0420 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5134 -0.9810 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0492 -1.0219 -0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2490 -0.4621 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0784 0.4407 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7255 1.5522 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6568 1.3725 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0913 -2.4715 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0730 -1.3283 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4921 -3.8139 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2084 -1.7756 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3037 -3.1078 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6544 -2.6561 -2.5587 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 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 31 30 1 1 31 32 1 0 31 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 35 1 0 1 46 1 0 1 47 1 0 1 48 1 0 6 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 8 53 1 0 9 54 1 0 11 55 1 0 11 56 1 0 11 57 1 0 12 58 1 0 13 59 1 0 14 60 1 0 16 61 1 0 16 62 1 0 16 63 1 0 17 64 1 0 18 65 1 0 19 66 1 0 20 67 1 0 22 68 1 0 22 69 1 0 22 70 1 0 23 71 1 0 24 72 1 0 25 73 1 0 27 74 1 0 27 75 1 0 27 76 1 0 28 77 1 0 29 78 1 0 30 79 1 0 30 80 1 0 32 81 1 0 32 82 1 0 32 83 1 0 33 84 1 0 33 85 1 0 33 86 1 0 34 87 1 0 34 88 1 0 35 89 1 1 37 90 1 6 38 91 1 0 38 92 1 0 39 93 1 0 40 94 1 6 41 95 1 0 42 96 1 1 43 97 1 0 44 98 1 1 45 99 1 0 M END PDB for NP0012652 (methyl 5-glucosyl-5,6-dihydro-apo-4,4′-lycopenoate)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 10.332 -2.758 -0.700 0.00 0.00 C+0 HETATM 2 O UNK 0 10.713 -1.393 -0.863 0.00 0.00 O+0 HETATM 3 C UNK 0 12.065 -1.017 -0.838 0.00 0.00 C+0 HETATM 4 O UNK 0 12.969 -1.798 -0.627 0.00 0.00 O+0 HETATM 5 C UNK 0 12.373 0.466 -1.105 0.00 0.00 C+0 HETATM 6 C UNK 0 13.856 0.754 -1.130 0.00 0.00 C+0 HETATM 7 C UNK 0 11.461 1.221 -1.157 0.00 0.00 C+0 HETATM 8 C UNK 0 10.439 2.307 -1.258 0.00 0.00 C+0 HETATM 9 C UNK 0 9.332 1.953 -0.701 0.00 0.00 C+0 HETATM 10 C UNK 0 7.992 2.173 -0.332 0.00 0.00 C+0 HETATM 11 C UNK 0 7.193 3.372 -0.507 0.00 0.00 C+0 HETATM 12 C UNK 0 7.580 1.117 0.470 0.00 0.00 C+0 HETATM 13 C UNK 0 6.383 0.798 1.039 0.00 0.00 C+0 HETATM 14 C UNK 0 6.082 -0.084 1.878 0.00 0.00 C+0 HETATM 15 C UNK 0 5.814 -1.104 2.833 0.00 0.00 C+0 HETATM 16 C UNK 0 6.687 -1.688 3.866 0.00 0.00 C+0 HETATM 17 C UNK 0 4.429 -1.125 2.927 0.00 0.00 C+0 HETATM 18 C UNK 0 3.354 -1.633 3.503 0.00 0.00 C+0 HETATM 19 C UNK 0 2.037 -1.150 2.955 0.00 0.00 C+0 HETATM 20 C UNK 0 2.414 -0.323 1.942 0.00 0.00 C+0 HETATM 21 C UNK 0 0.779 0.150 1.484 0.00 0.00 C+0 HETATM 22 C UNK 0 0.091 -0.485 2.488 0.00 0.00 C+0 HETATM 23 C UNK 0 1.158 0.906 0.370 0.00 0.00 C+0 HETATM 24 C UNK 0 0.077 1.352 -0.461 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.163 1.154 -0.058 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.415 0.964 -0.319 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.431 0.955 0.899 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.879 0.290 -1.492 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.162 0.051 -1.812 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.287 0.499 -0.998 0.00 0.00 C+0 HETATM 31 C UNK 0 -6.489 0.924 -1.904 0.00 0.00 C+0 HETATM 32 C UNK 0 -7.446 1.636 -0.937 0.00 0.00 C+0 HETATM 33 C UNK 0 -6.070 1.717 -3.010 0.00 0.00 C+0 HETATM 34 C UNK 0 -7.257 -0.376 -2.316 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.838 -1.023 -1.110 0.00 0.00 C+0 HETATM 36 O UNK 0 -8.820 -0.195 -0.516 0.00 0.00 O+0 HETATM 37 C UNK 0 -10.104 -0.540 -0.894 0.00 0.00 C+0 HETATM 38 C UNK 0 -10.980 0.575 -0.347 0.00 0.00 C+0 HETATM 39 O UNK 0 -10.892 0.699 1.042 0.00 0.00 O+0 HETATM 40 C UNK 0 -10.459 -1.874 -0.400 0.00 0.00 C+0 HETATM 41 O UNK 0 -11.183 -1.730 0.798 0.00 0.00 O+0 HETATM 42 C UNK 0 -9.202 -2.736 -0.097 0.00 0.00 C+0 HETATM 43 O UNK 0 -8.577 -2.292 1.067 0.00 0.00 O+0 HETATM 44 C UNK 0 -8.222 -2.448 -1.232 0.00 0.00 C+0 HETATM 45 O UNK 0 -8.632 -2.892 -2.446 0.00 0.00 O+0 HETATM 46 H UNK 0 9.309 -2.797 -0.356 0.00 0.00 H+0 HETATM 47 H UNK 0 10.383 -3.360 -1.633 0.00 0.00 H+0 HETATM 48 H UNK 0 11.031 -3.212 0.063 0.00 0.00 H+0 HETATM 49 H UNK 0 14.279 -0.025 -0.425 0.00 0.00 H+0 HETATM 50 H UNK 0 13.965 1.732 -0.603 0.00 0.00 H+0 HETATM 51 H UNK 0 14.306 0.699 -2.100 0.00 0.00 H+0 HETATM 52 H UNK 0 10.477 0.294 -1.416 0.00 0.00 H+0 HETATM 53 H UNK 0 10.674 3.188 -1.779 0.00 0.00 H+0 HETATM 54 H UNK 0 9.647 0.904 -0.123 0.00 0.00 H+0 HETATM 55 H UNK 0 6.461 3.564 0.308 0.00 0.00 H+0 HETATM 56 H UNK 0 7.962 4.251 -0.268 0.00 0.00 H+0 HETATM 57 H UNK 0 6.867 3.632 -1.525 0.00 0.00 H+0 HETATM 58 H UNK 0 8.479 0.526 0.825 0.00 0.00 H+0 HETATM 59 H UNK 0 5.445 1.424 0.640 0.00 0.00 H+0 HETATM 60 H UNK 0 7.288 -0.758 1.586 0.00 0.00 H+0 HETATM 61 H UNK 0 6.593 -0.708 4.674 0.00 0.00 H+0 HETATM 62 H UNK 0 7.778 -1.614 3.712 0.00 0.00 H+0 HETATM 63 H UNK 0 6.255 -2.506 4.398 0.00 0.00 H+0 HETATM 64 H UNK 0 4.150 -0.500 1.897 0.00 0.00 H+0 HETATM 65 H UNK 0 3.130 -2.272 4.319 0.00 0.00 H+0 HETATM 66 H UNK 0 1.291 -1.624 3.439 0.00 0.00 H+0 HETATM 67 H UNK 0 2.632 0.281 1.218 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.012 -0.149 2.697 0.00 0.00 H+0 HETATM 69 H UNK 0 0.486 -0.249 3.537 0.00 0.00 H+0 HETATM 70 H UNK 0 0.058 -1.635 2.374 0.00 0.00 H+0 HETATM 71 H UNK 0 2.086 1.303 0.118 0.00 0.00 H+0 HETATM 72 H UNK 0 0.484 1.733 -1.392 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.156 1.339 1.186 0.00 0.00 H+0 HETATM 74 H UNK 0 -3.868 1.949 0.890 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.649 1.079 1.750 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.868 0.039 0.946 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.193 -0.087 -2.283 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.396 -0.551 -2.685 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.614 -0.125 -0.211 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.066 1.531 -0.560 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.990 2.705 -0.910 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.293 1.314 0.069 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.436 1.805 -1.323 0.00 0.00 H+0 HETATM 84 H UNK 0 -5.387 1.170 -3.733 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.582 2.668 -2.707 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.973 1.970 -3.674 0.00 0.00 H+0 HETATM 87 H UNK 0 -8.038 -0.042 -3.042 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.513 -0.981 -2.823 0.00 0.00 H+0 HETATM 89 H UNK 0 -7.049 -1.022 -0.271 0.00 0.00 H+0 HETATM 90 H UNK 0 -10.249 -0.462 -2.019 0.00 0.00 H+0 HETATM 91 H UNK 0 -12.078 0.441 -0.607 0.00 0.00 H+0 HETATM 92 H UNK 0 -10.726 1.552 -0.776 0.00 0.00 H+0 HETATM 93 H UNK 0 -11.657 1.373 1.317 0.00 0.00 H+0 HETATM 94 H UNK 0 -11.091 -2.471 -1.081 0.00 0.00 H+0 HETATM 95 H UNK 0 -12.073 -1.328 0.481 0.00 0.00 H+0 HETATM 96 H UNK 0 -9.492 -3.814 -0.040 0.00 0.00 H+0 HETATM 97 H UNK 0 -9.208 -1.776 1.649 0.00 0.00 H+0 HETATM 98 H UNK 0 -7.304 -3.108 -0.930 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.654 -2.656 -2.559 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 7 CONECT 6 5 49 50 51 CONECT 7 5 8 52 CONECT 8 7 9 53 CONECT 9 8 10 54 CONECT 10 9 11 12 CONECT 11 10 55 56 57 CONECT 12 10 13 58 CONECT 13 12 14 59 CONECT 14 13 15 60 CONECT 15 14 16 17 CONECT 16 15 61 62 63 CONECT 17 15 18 64 CONECT 18 17 19 65 CONECT 19 18 20 66 CONECT 20 19 21 67 CONECT 21 20 22 23 CONECT 22 21 68 69 70 CONECT 23 21 24 71 CONECT 24 23 25 72 CONECT 25 24 26 73 CONECT 26 25 27 28 CONECT 27 26 74 75 76 CONECT 28 26 29 77 CONECT 29 28 30 78 CONECT 30 29 31 79 80 CONECT 31 30 32 33 34 CONECT 32 31 81 82 83 CONECT 33 31 84 85 86 CONECT 34 31 35 87 88 CONECT 35 34 36 44 89 CONECT 36 35 37 CONECT 37 36 38 40 90 CONECT 38 37 39 91 92 CONECT 39 38 93 CONECT 40 37 41 42 94 CONECT 41 40 95 CONECT 42 40 43 44 96 CONECT 43 42 97 CONECT 44 42 45 35 98 CONECT 45 44 99 CONECT 46 1 CONECT 47 1 CONECT 48 1 CONECT 49 6 CONECT 50 6 CONECT 51 6 CONECT 52 7 CONECT 53 8 CONECT 54 9 CONECT 55 11 CONECT 56 11 CONECT 57 11 CONECT 58 12 CONECT 59 13 CONECT 60 14 CONECT 61 16 CONECT 62 16 CONECT 63 16 CONECT 64 17 CONECT 65 18 CONECT 66 19 CONECT 67 20 CONECT 68 22 CONECT 69 22 CONECT 70 22 CONECT 71 23 CONECT 72 24 CONECT 73 25 CONECT 74 27 CONECT 75 27 CONECT 76 27 CONECT 77 28 CONECT 78 29 CONECT 79 30 CONECT 80 30 CONECT 81 32 CONECT 82 32 CONECT 83 32 CONECT 84 33 CONECT 85 33 CONECT 86 33 CONECT 87 34 CONECT 88 34 CONECT 89 35 CONECT 90 37 CONECT 91 38 CONECT 92 38 CONECT 93 39 CONECT 94 40 CONECT 95 41 CONECT 96 42 CONECT 97 43 CONECT 98 44 CONECT 99 45 MASTER 0 0 0 0 0 0 0 0 99 0 198 0 END SMILES for NP0012652 (methyl 5-glucosyl-5,6-dihydro-apo-4,4′-lycopenoate)[H]OC([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(\[H])=C(\[H])/C(=C(/[H])\C(\[H])=C(\[H])/C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(\[H])/C(/[H])=C(/C(/[H])=C(\[H])/C(/[H])=C(/C(=O)OC([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0012652 (methyl 5-glucosyl-5,6-dihydro-apo-4,4′-lycopenoate)InChI=1S/C38H54O7/c1-27(17-11-19-29(3)21-13-23-31(5)37(43)44-8)15-9-10-16-28(2)18-12-20-30(4)22-14-24-38(6,7)25-32-34(40)36(42)35(41)33(26-39)45-32/h9-23,32-36,39-42H,24-26H2,1-8H3/b10-9-,17-11+,18-12-,21-13+,22-14-,27-15+,28-16+,29-19+,30-20-,31-23+/t32-,33-,34+,35+,36-/m1/s1 3D Structure for NP0012652 (methyl 5-glucosyl-5,6-dihydro-apo-4,4′-lycopenoate) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H54O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 622.8430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 622.38695 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | methyl (2E,4E,6E,8Z,10E,12Z,14E,16Z,18Z,20Z)-2,6,10,15,19,23,23-heptamethyl-24-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | methyl (2E,4E,6E,8Z,10E,12Z,14E,16Z,18Z,20Z)-2,6,10,15,19,23,23-heptamethyl-24-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]tetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CCC(C)(C)CC1OC(CO)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H54O7/c1-27(17-11-19-29(3)21-13-23-31(5)37(43)44-8)15-9-10-16-28(2)18-12-20-30(4)22-14-24-38(6,7)25-32-34(40)36(42)35(41)33(26-39)45-32/h9-23,32-36,39-42H,24-26H2,1-8H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VVFBOZZJPYSOOO-UHFFFAOYSA-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 | NPA007413 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 139585175 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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