Showing NP-Card for (1S,2S,4R)-p-menth-8-ene-1,2-diol 2-O-beta-D-apiofuranosyl-(1-6)-beta-D-+ (NP0024227)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 16:39:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:48:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0024227 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (1S,2S,4R)-p-menth-8-ene-1,2-diol 2-O-beta-D-apiofuranosyl-(1-6)-beta-D-+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (1S,2S,4R)-p-menth-8-ene-1,2-diol 2-O-beta-D-apiofuranosyl-(1-6)-beta-D-+ is found in Anethum graveolens L. It was first documented in 2002 (Ishikawa, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0024227 ( (1S,2S,4R)-p-menth-8-ene-1,2-diol 2-O-beta-D-apiofuranosyl-(1-6)-beta-D-+)Mrv1652306192118393D 68 70 0 0 0 0 999 V2000 2.8710 -3.2933 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 -3.2154 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 -2.7225 2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -3.5612 1.0470 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0275 -4.9043 1.6779 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4820 -5.2751 1.3724 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8186 -5.2307 -0.1282 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3192 -5.4805 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 -6.3072 -0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -3.8777 -0.7606 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2063 -2.8221 -0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -1.8993 -1.2127 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5764 -1.2162 -1.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -0.2985 -2.8308 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7657 0.2821 -3.5024 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0268 1.0873 -2.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 0.8129 -2.2136 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3600 1.6509 -3.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 3.0305 -2.9171 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4421 3.6914 -3.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8789 4.8793 -4.2577 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5657 5.1568 -3.5392 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6377 5.8458 -4.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 5.9911 -2.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4949 6.2279 -1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 3.7323 -3.2726 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0947 3.6566 -2.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 0.1831 -1.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7715 1.1847 -0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 -0.8972 -0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7290 -1.5530 0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -3.5737 -0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8740 -3.0200 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -3.6314 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -2.4172 2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 -3.5052 3.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 -1.8536 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -2.7735 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 -4.8674 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -5.7015 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 -4.5884 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 -6.2824 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -5.4595 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 -6.4754 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9343 -4.7402 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -6.3266 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -3.9468 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 -2.4630 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 -0.8514 -3.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 0.9070 -4.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 -0.5176 -3.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 0.4669 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 1.3907 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 3.1514 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 4.6935 -5.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 5.7000 -4.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 6.1777 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1766 6.9742 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 5.5121 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 5.3409 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 3.3085 -4.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 2.7993 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7980 -0.2264 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4531 0.6976 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -0.4281 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -2.2703 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 -2.5964 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -4.3209 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 30 28 1 0 0 0 0 17 28 1 0 0 0 0 17 14 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 17 18 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 24 25 1 0 0 0 0 15 16 1 0 0 0 0 22 26 1 0 0 0 0 19 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 26 27 1 0 0 0 0 19 18 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 32 1 0 0 0 0 32 10 1 0 0 0 0 10 7 1 0 0 0 0 10 11 1 0 0 0 0 4 2 1 0 0 0 0 2 1 2 3 0 0 0 30 12 1 0 0 0 0 2 3 1 0 0 0 0 22 21 1 0 0 0 0 12 11 1 0 0 0 0 14 15 1 0 0 0 0 7 9 1 6 0 0 0 7 8 1 0 0 0 0 26 61 1 6 0 0 0 19 54 1 1 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 27 62 1 0 0 0 0 25 60 1 0 0 0 0 12 48 1 6 0 0 0 17 53 1 1 0 0 0 28 63 1 6 0 0 0 29 64 1 0 0 0 0 30 65 1 1 0 0 0 31 66 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 14 49 1 6 0 0 0 16 52 1 0 0 0 0 9 46 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 4 38 1 1 0 0 0 10 47 1 6 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 M END 3D MOL for NP0024227 ( (1S,2S,4R)-p-menth-8-ene-1,2-diol 2-O-beta-D-apiofuranosyl-(1-6)-beta-D-+)RDKit 3D 68 70 0 0 0 0 0 0 0 0999 V2000 2.8710 -3.2933 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 -3.2154 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 -2.7225 2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -3.5612 1.0470 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0275 -4.9043 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -5.2751 1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8186 -5.2307 -0.1282 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3192 -5.4805 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 -6.3072 -0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -3.8777 -0.7606 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2063 -2.8221 -0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -1.8993 -1.2127 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5764 -1.2162 -1.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -0.2985 -2.8308 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7657 0.2821 -3.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 1.0873 -2.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 0.8129 -2.2136 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3600 1.6509 -3.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 3.0305 -2.9171 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4421 3.6914 -3.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8789 4.8793 -4.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 5.1568 -3.5392 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6377 5.8458 -4.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 5.9911 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 6.2279 -1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 3.7323 -3.2726 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0947 3.6566 -2.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 0.1831 -1.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7715 1.1847 -0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 -0.8972 -0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7290 -1.5530 0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -3.5737 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -3.0200 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -3.6314 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -2.4172 2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 -3.5052 3.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 -1.8536 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -2.7735 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 -4.8674 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -5.7015 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 -4.5884 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 -6.2824 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -5.4595 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 -6.4754 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9343 -4.7402 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -6.3266 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -3.9468 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 -2.4630 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 -0.8514 -3.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 0.9070 -4.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 -0.5176 -3.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 0.4669 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 1.3907 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 3.1514 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 4.6935 -5.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 5.7000 -4.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 6.1777 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1766 6.9742 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 5.5121 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 5.3409 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 3.3085 -4.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 2.7993 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7980 -0.2264 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4531 0.6976 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -0.4281 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -2.2703 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 -2.5964 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -4.3209 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 30 28 1 0 17 28 1 0 17 14 1 0 14 13 1 0 13 12 1 0 17 18 1 0 28 29 1 0 30 31 1 0 24 25 1 0 15 16 1 0 22 26 1 0 19 26 1 0 19 20 1 0 20 21 1 0 22 23 1 6 22 24 1 0 26 27 1 0 19 18 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 32 1 0 32 10 1 0 10 7 1 0 10 11 1 0 4 2 1 0 2 1 2 3 30 12 1 0 2 3 1 0 22 21 1 0 12 11 1 0 14 15 1 0 7 9 1 6 7 8 1 0 26 61 1 6 19 54 1 1 21 55 1 0 21 56 1 0 23 57 1 0 24 58 1 0 24 59 1 0 27 62 1 0 25 60 1 0 12 48 1 6 17 53 1 1 28 63 1 6 29 64 1 0 30 65 1 1 31 66 1 0 15 50 1 0 15 51 1 0 14 49 1 6 16 52 1 0 9 46 1 0 8 43 1 0 8 44 1 0 8 45 1 0 4 38 1 1 10 47 1 6 5 39 1 0 5 40 1 0 6 41 1 0 6 42 1 0 32 67 1 0 32 68 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 3 37 1 0 M END 3D SDF for NP0024227 ( (1S,2S,4R)-p-menth-8-ene-1,2-diol 2-O-beta-D-apiofuranosyl-(1-6)-beta-D-+)Mrv1652306192118393D 68 70 0 0 0 0 999 V2000 2.8710 -3.2933 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 -3.2154 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 -2.7225 2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -3.5612 1.0470 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0275 -4.9043 1.6779 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4820 -5.2751 1.3724 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8186 -5.2307 -0.1282 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3192 -5.4805 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 -6.3072 -0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -3.8777 -0.7606 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2063 -2.8221 -0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -1.8993 -1.2127 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5764 -1.2162 -1.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -0.2985 -2.8308 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7657 0.2821 -3.5024 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0268 1.0873 -2.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 0.8129 -2.2136 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3600 1.6509 -3.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 3.0305 -2.9171 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4421 3.6914 -3.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8789 4.8793 -4.2577 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5657 5.1568 -3.5392 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6377 5.8458 -4.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 5.9911 -2.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4949 6.2279 -1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 3.7323 -3.2726 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0947 3.6566 -2.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 0.1831 -1.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7715 1.1847 -0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 -0.8972 -0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7290 -1.5530 0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -3.5737 -0.4671 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8740 -3.0200 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -3.6314 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -2.4172 2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 -3.5052 3.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 -1.8536 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -2.7735 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 -4.8674 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -5.7015 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 -4.5884 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 -6.2824 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -5.4595 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 -6.4754 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9343 -4.7402 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -6.3266 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -3.9468 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 -2.4630 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 -0.8514 -3.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 0.9070 -4.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 -0.5176 -3.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 0.4669 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 1.3907 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 3.1514 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 4.6935 -5.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 5.7000 -4.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 6.1777 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1766 6.9742 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 5.5121 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 5.3409 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 3.3085 -4.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 2.7993 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7980 -0.2264 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4531 0.6976 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -0.4281 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -2.2703 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 -2.5964 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -4.3209 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 30 28 1 0 0 0 0 17 28 1 0 0 0 0 17 14 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 17 18 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 24 25 1 0 0 0 0 15 16 1 0 0 0 0 22 26 1 0 0 0 0 19 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 0 0 0 0 26 27 1 0 0 0 0 19 18 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 4 32 1 0 0 0 0 32 10 1 0 0 0 0 10 7 1 0 0 0 0 10 11 1 0 0 0 0 4 2 1 0 0 0 0 2 1 2 3 0 0 0 30 12 1 0 0 0 0 2 3 1 0 0 0 0 22 21 1 0 0 0 0 12 11 1 0 0 0 0 14 15 1 0 0 0 0 7 9 1 6 0 0 0 7 8 1 0 0 0 0 26 61 1 6 0 0 0 19 54 1 1 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 27 62 1 0 0 0 0 25 60 1 0 0 0 0 12 48 1 6 0 0 0 17 53 1 1 0 0 0 28 63 1 6 0 0 0 29 64 1 0 0 0 0 30 65 1 1 0 0 0 31 66 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 14 49 1 6 0 0 0 16 52 1 0 0 0 0 9 46 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 4 38 1 1 0 0 0 10 47 1 6 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 M END > <DATABASE_ID> NP0024227 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C21H36O11/c1-10(2)11-4-5-20(3,27)13(6-11)31-18-15(25)14(24)16(12(7-22)30-18)32-19-17(26)21(28,8-23)9-29-19/h11-19,22-28H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15-,16-,17+,18+,19+,20+,21+/m1/s1 > <INCHI_KEY> GFGMBFZXYDTVRW-FENRXTRFSA-N > <FORMULA> C21H36O11 > <MOLECULAR_WEIGHT> 464.508 > <EXACT_MASS> 464.225761979 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 47.49556569689776 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4R,5S,6R)-5-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-{[(1S,2S,5R)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4-diol > <ALOGPS_LOGP> -1.30 > <JCHEM_LOGP> -1.890007134666667 > <ALOGPS_LOGS> -1.37 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.361725639911253 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.720778179114575 > <JCHEM_PKA_STRONGEST_BASIC> -2.9813780709212736 > <JCHEM_POLAR_SURFACE_AREA> 178.53 > <JCHEM_REFRACTIVITY> 107.8344 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.98e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4R,5S,6R)-5-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-{[(1S,2S,5R)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4-diol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0024227 ( (1S,2S,4R)-p-menth-8-ene-1,2-diol 2-O-beta-D-apiofuranosyl-(1-6)-beta-D-+)RDKit 3D 68 70 0 0 0 0 0 0 0 0999 V2000 2.8710 -3.2933 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 -3.2154 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0409 -2.7225 2.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -3.5612 1.0470 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0275 -4.9043 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -5.2751 1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8186 -5.2307 -0.1282 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3192 -5.4805 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 -6.3072 -0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 -3.8777 -0.7606 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2063 -2.8221 -0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 -1.8993 -1.2127 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5764 -1.2162 -1.8187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -0.2985 -2.8308 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7657 0.2821 -3.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 1.0873 -2.5766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 0.8129 -2.2136 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3600 1.6509 -3.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 3.0305 -2.9171 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4421 3.6914 -3.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8789 4.8793 -4.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5657 5.1568 -3.5392 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6377 5.8458 -4.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7629 5.9911 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4949 6.2279 -1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 3.7323 -3.2726 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0947 3.6566 -2.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0695 0.1831 -1.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7715 1.1847 -0.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 -0.8972 -0.4921 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7290 -1.5530 0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -3.5737 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -3.0200 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 -3.6314 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -2.4172 2.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 -3.5052 3.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 -1.8536 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 -2.7735 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 -4.8674 2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -5.7015 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 -4.5884 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6665 -6.2824 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -5.4595 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 -6.4754 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9343 -4.7402 0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 -6.3266 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -3.9468 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 -2.4630 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5781 -0.8514 -3.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 0.9070 -4.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 -0.5176 -3.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2786 0.4669 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 1.3907 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 3.1514 -1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 4.6935 -5.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 5.7000 -4.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 6.1777 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1766 6.9742 -2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 5.5121 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0944 5.3409 -1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6544 3.3085 -4.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 2.7993 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7980 -0.2264 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4531 0.6976 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -0.4281 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -2.2703 0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3468 -2.5964 -0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -4.3209 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 30 28 1 0 17 28 1 0 17 14 1 0 14 13 1 0 13 12 1 0 17 18 1 0 28 29 1 0 30 31 1 0 24 25 1 0 15 16 1 0 22 26 1 0 19 26 1 0 19 20 1 0 20 21 1 0 22 23 1 6 22 24 1 0 26 27 1 0 19 18 1 0 7 6 1 0 6 5 1 0 5 4 1 0 4 32 1 0 32 10 1 0 10 7 1 0 10 11 1 0 4 2 1 0 2 1 2 3 30 12 1 0 2 3 1 0 22 21 1 0 12 11 1 0 14 15 1 0 7 9 1 6 7 8 1 0 26 61 1 6 19 54 1 1 21 55 1 0 21 56 1 0 23 57 1 0 24 58 1 0 24 59 1 0 27 62 1 0 25 60 1 0 12 48 1 6 17 53 1 1 28 63 1 6 29 64 1 0 30 65 1 1 31 66 1 0 15 50 1 0 15 51 1 0 14 49 1 6 16 52 1 0 9 46 1 0 8 43 1 0 8 44 1 0 8 45 1 0 4 38 1 1 10 47 1 6 5 39 1 0 5 40 1 0 6 41 1 0 6 42 1 0 32 67 1 0 32 68 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 3 37 1 0 M END PDB for NP0024227 ( (1S,2S,4R)-p-menth-8-ene-1,2-diol 2-O-beta-D-apiofuranosyl-(1-6)-beta-D-+)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 2.871 -3.293 0.565 0.00 0.00 C+0 HETATM 2 C UNK 0 1.827 -3.215 1.409 0.00 0.00 C+0 HETATM 3 C UNK 0 2.041 -2.723 2.820 0.00 0.00 C+0 HETATM 4 C UNK 0 0.382 -3.561 1.047 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.028 -4.904 1.678 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.482 -5.275 1.372 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.819 -5.231 -0.128 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.319 -5.481 -0.324 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.153 -6.307 -0.804 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.398 -3.878 -0.761 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.206 -2.822 -0.219 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.670 -1.899 -1.213 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.576 -1.216 -1.819 0.00 0.00 O+0 HETATM 14 C UNK 0 -2.018 -0.299 -2.831 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.766 0.282 -3.502 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.027 1.087 -2.577 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.887 0.813 -2.214 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.360 1.651 -3.276 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.415 3.030 -2.917 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.442 3.691 -3.678 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.879 4.879 -4.258 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.566 5.157 -3.539 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.638 5.846 -4.385 0.00 0.00 O+0 HETATM 24 C UNK 0 -2.763 5.991 -2.262 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.495 6.228 -1.639 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.093 3.732 -3.273 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.095 3.657 -2.250 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.069 0.183 -1.461 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.771 1.185 -0.707 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.586 -0.897 -0.492 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.729 -1.553 0.082 0.00 0.00 O+0 HETATM 32 C UNK 0 0.080 -3.574 -0.467 0.00 0.00 C+0 HETATM 33 H UNK 0 3.874 -3.020 0.883 0.00 0.00 H+0 HETATM 34 H UNK 0 2.778 -3.631 -0.461 0.00 0.00 H+0 HETATM 35 H UNK 0 3.078 -2.417 2.998 0.00 0.00 H+0 HETATM 36 H UNK 0 1.801 -3.505 3.545 0.00 0.00 H+0 HETATM 37 H UNK 0 1.405 -1.854 3.019 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.246 -2.773 1.487 0.00 0.00 H+0 HETATM 39 H UNK 0 0.091 -4.867 2.768 0.00 0.00 H+0 HETATM 40 H UNK 0 0.639 -5.702 1.326 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.138 -4.588 1.922 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.667 -6.282 1.767 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.579 -5.460 -1.388 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.598 -6.475 0.043 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.934 -4.740 0.197 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.220 -6.327 -0.536 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.525 -3.947 -1.850 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.240 -2.463 -1.963 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.578 -0.851 -3.596 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.028 0.907 -4.361 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.102 -0.518 -3.847 0.00 0.00 H+0 HETATM 52 H UNK 0 0.279 0.467 -1.883 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.294 1.391 -1.493 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.666 3.151 -1.858 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.722 4.694 -5.327 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.598 5.700 -4.170 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.938 6.178 -3.785 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.177 6.974 -2.509 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.426 5.512 -1.535 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.094 5.341 -1.498 0.00 0.00 H+0 HETATM 61 H UNK 0 -1.654 3.309 -4.185 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.626 2.799 -2.384 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.798 -0.226 -2.172 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.453 0.698 -0.203 0.00 0.00 H+0 HETATM 65 H UNK 0 -3.050 -0.428 0.343 0.00 0.00 H+0 HETATM 66 H UNK 0 -4.364 -2.270 0.637 0.00 0.00 H+0 HETATM 67 H UNK 0 0.347 -2.596 -0.886 0.00 0.00 H+0 HETATM 68 H UNK 0 0.700 -4.321 -0.977 0.00 0.00 H+0 CONECT 1 2 33 34 CONECT 2 4 1 3 CONECT 3 2 35 36 37 CONECT 4 5 32 2 38 CONECT 5 6 4 39 40 CONECT 6 7 5 41 42 CONECT 7 6 10 9 8 CONECT 8 7 43 44 45 CONECT 9 7 46 CONECT 10 32 7 11 47 CONECT 11 10 12 CONECT 12 13 30 11 48 CONECT 13 14 12 CONECT 14 17 13 15 49 CONECT 15 16 14 50 51 CONECT 16 15 52 CONECT 17 28 14 18 53 CONECT 18 17 19 CONECT 19 26 20 18 54 CONECT 20 19 21 CONECT 21 20 22 55 56 CONECT 22 26 23 24 21 CONECT 23 22 57 CONECT 24 25 22 58 59 CONECT 25 24 60 CONECT 26 22 19 27 61 CONECT 27 26 62 CONECT 28 30 17 29 63 CONECT 29 28 64 CONECT 30 28 31 12 65 CONECT 31 30 66 CONECT 32 4 10 67 68 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 8 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 10 CONECT 48 12 CONECT 49 14 CONECT 50 15 CONECT 51 15 CONECT 52 16 CONECT 53 17 CONECT 54 19 CONECT 55 21 CONECT 56 21 CONECT 57 23 CONECT 58 24 CONECT 59 24 CONECT 60 25 CONECT 61 26 CONECT 62 27 CONECT 63 28 CONECT 64 29 CONECT 65 30 CONECT 66 31 CONECT 67 32 CONECT 68 32 MASTER 0 0 0 0 0 0 0 0 68 0 140 0 END 3D PDB for NP0024227 ( (1S,2S,4R)-p-menth-8-ene-1,2-diol 2-O-beta-D-apiofuranosyl-(1-6)-beta-D-+)SMILES for NP0024227 ( (1S,2S,4R)-p-menth-8-ene-1,2-diol 2-O-beta-D-apiofuranosyl-(1-6)-beta-D-+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]1([H])O[H] INCHI for NP0024227 ( (1S,2S,4R)-p-menth-8-ene-1,2-diol 2-O-beta-D-apiofuranosyl-(1-6)-beta-D-+)InChI=1S/C21H36O11/c1-10(2)11-4-5-20(3,27)13(6-11)31-18-15(25)14(24)16(12(7-22)30-18)32-19-17(26)21(28,8-23)9-29-19/h11-19,22-28H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15-,16-,17+,18+,19+,20+,21+/m1/s1 Structure for NP0024227 ( (1S,2S,4R)-p-menth-8-ene-1,2-diol 2-O-beta-D-apiofuranosyl-(1-6)-beta-D-+)3D Structure for NP0024227 ( (1S,2S,4R)-p-menth-8-ene-1,2-diol 2-O-beta-D-apiofuranosyl-(1-6)-beta-D-+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H36O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 464.5080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 464.22576 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4R,5S,6R)-5-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-{[(1S,2S,5R)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4R,5S,6R)-5-{[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-{[(1S,2S,5R)-2-hydroxy-2-methyl-5-(prop-1-en-2-yl)cyclohexyl]oxy}-6-(hydroxymethyl)oxane-3,4-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C21H36O11/c1-10(2)11-4-5-20(3,27)13(6-11)31-18-15(25)14(24)16(12(7-22)30-18)32-19-17(26)21(28,8-23)9-29-19/h11-19,22-28H,1,4-9H2,2-3H3/t11-,12-,13+,14-,15-,16-,17+,18+,19+,20+,21+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GFGMBFZXYDTVRW-FENRXTRFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|