Showing metabocard for Vinaginsenoside R2 (HMDB0034625)
Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 19:30:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:54:10 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0034625 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Vinaginsenoside R2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Vinaginsenoside R2 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Vinaginsenoside R2 is an extremely weak basic (essentially neutral) compound (based on its pKa). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0034625 (Vinaginsenoside R2)Mrv0541 02241209112D 58 64 0 0 0 0 999 V2000 -3.2100 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 2.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 2.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 2.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 2.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 -0.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 -0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 -0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 3.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 3.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 3.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 4.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 4.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 3.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 4.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9513 5.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 5.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 -2.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6916 -2.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 -1.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 -1.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -2.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -3.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -3.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -2.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 -3.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -3.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -3.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -4.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 -4.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -3.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -2.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 -3.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -5.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 -1.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -2.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 -0.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 21 36 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 38 43 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 0 0 0 0 42 47 1 0 0 0 0 45 46 1 0 0 0 0 46 56 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 49 54 1 0 0 0 0 50 51 1 0 0 0 0 50 55 1 0 0 0 0 51 52 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 M END 3D MOL for HMDB0034625 (Vinaginsenoside R2)HMDB0034625 RDKit 3D Vinaginsenoside R2 130136 0 0 0 0 0 0 0 0999 V2000 -6.2421 -6.0117 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 -4.7225 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0894 -4.6629 0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2601 -3.5576 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 -2.2735 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7426 -1.2920 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 -1.4210 0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4468 -0.9640 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 -0.5888 0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -1.4285 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -0.7655 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -0.1277 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 1.3789 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -0.0467 1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 0.6487 2.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 0.4238 2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 1.5359 2.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 0.0598 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 0.7958 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 1.9787 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 3.2780 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4119 1.7223 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4816 1.9383 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6367 1.6539 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3198 2.4055 -2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4267 2.5282 -3.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6184 1.7290 -3.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5730 3.6918 -2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 2.3046 -1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 1.0816 -1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -0.0893 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -0.5705 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -2.0696 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 -1.1830 2.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 -0.5822 3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -2.0660 3.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 -3.4970 3.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -3.8293 3.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -5.2068 3.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -3.0794 2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 -2.6444 2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 -4.1146 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 -2.0573 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 0.1115 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 1.1900 -0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 2.3466 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 2.8703 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 3.7612 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 4.9876 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 5.8750 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6567 4.6185 -1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 5.7692 -2.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 3.4549 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4654 3.8543 -0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6894 -0.5102 -2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -0.9891 -3.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5576 -1.5900 -1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 -2.7993 -2.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 -6.1126 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2641 -6.0315 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8623 -6.8353 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1124 -2.0650 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6853 -2.1994 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1789 -0.2725 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -1.8703 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -2.2808 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 -1.5148 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 -0.0311 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5475 1.9682 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 1.5134 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 1.6924 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 0.7291 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 1.7791 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 0.4285 3.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -0.3418 2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 1.3053 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 -0.9023 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 0.0896 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 3.3726 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 4.1489 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 3.5890 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 2.4175 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 0.6404 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8768 2.9683 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3216 1.2203 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6121 0.5881 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7078 1.6864 -3.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8095 3.4728 -3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0311 2.6058 -4.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0942 2.2226 -3.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 0.6438 -3.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3020 1.9137 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5079 3.9419 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 2.0791 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 1.1234 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 0.0041 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 -0.8737 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -2.6164 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 -2.5838 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -2.1679 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 0.1077 3.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 0.1081 4.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 -1.3209 4.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 -2.0506 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -1.6379 4.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 -4.1356 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 -3.9017 4.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -3.7169 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -5.6223 3.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 -1.6046 2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -3.2086 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 -2.8929 3.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 -3.7619 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -5.0899 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -4.1995 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -2.7448 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 0.4497 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 2.1842 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 4.0816 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 3.2397 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 5.4932 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 6.5182 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 4.3724 -2.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3027 5.7320 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 3.1548 -2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7208 3.1103 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3677 0.2523 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 -0.9870 -4.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5229 -1.7158 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 -2.9121 -2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 24 29 1 0 19 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 14 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 8 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 44 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 57 6 1 0 43 10 1 0 53 46 1 0 32 12 1 0 43 34 1 0 32 18 1 0 29 20 1 0 1 59 1 0 1 60 1 0 1 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 8 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 13 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 17 76 1 0 18 77 1 0 19 78 1 0 21 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 26 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 33 98 1 0 33 99 1 0 33100 1 0 35101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 39109 1 0 41110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 42115 1 0 43116 1 0 44117 1 0 46118 1 0 48119 1 0 48120 1 0 49121 1 0 50122 1 0 51123 1 0 52124 1 0 53125 1 0 54126 1 0 55127 1 0 56128 1 0 57129 1 0 58130 1 0 M END 3D SDF for HMDB0034625 (Vinaginsenoside R2)Mrv0541 02241209112D 58 64 0 0 0 0 999 V2000 -3.2100 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4958 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 1.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 2.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 2.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 2.3712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6164 1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 2.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 -0.1004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 -0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 -0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 -0.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 1.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 0.7514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 3.6071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 3.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 2.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 3.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 4.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7637 4.1410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 3.6209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 4.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 4.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9513 5.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5775 5.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 -2.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 -2.8873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6916 -2.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 -1.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 -1.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -2.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 -3.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 -3.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -2.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 -3.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -3.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -3.9663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -4.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 -4.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -3.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -2.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 -3.9663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1371 -5.3948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 -1.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -2.2267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9967 -0.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 21 36 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 39 1 0 0 0 0 38 43 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 0 0 0 0 42 47 1 0 0 0 0 45 46 1 0 0 0 0 46 56 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 50 1 0 0 0 0 49 54 1 0 0 0 0 50 51 1 0 0 0 0 50 55 1 0 0 0 0 51 52 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 M END > <DATABASE_ID> HMDB0034625 > <DATABASE_NAME> hmdb > <SMILES> CC(=O)OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC34C)C3(C)CCC(O3)C(C)(C)O)C3(C)CCC(O)C(C)(C)C23)C(OC2OCC(O)C(O)C2O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C43H72O15/c1-20(44)53-19-25-31(49)32(50)34(57-36-33(51)30(48)23(46)18-54-36)37(56-25)55-24-17-42(8)26(40(6)13-11-27(47)38(2,3)35(24)40)16-22(45)29-21(10-14-41(29,42)7)43(9)15-12-28(58-43)39(4,5)52/h21-37,45-52H,10-19H2,1-9H3 > <INCHI_KEY> URPKGNJHPFKECW-UHFFFAOYSA-N > <FORMULA> C43H72O15 > <MOLECULAR_WEIGHT> 829.0228 > <EXACT_MASS> 828.487121634 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_AVERAGE_POLARIZABILITY> 88.9307481871185 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [6-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate > <ALOGPS_LOGP> 1.60 > <JCHEM_LOGP> 0.7742268306666651 > <ALOGPS_LOGS> -3.81 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.739483890619859 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.113425455025048 > <JCHEM_PKA_STRONGEST_BASIC> -2.8389066824097524 > <JCHEM_POLAR_SURFACE_AREA> 234.28999999999996 > <JCHEM_REFRACTIVITY> 205.68150000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.29e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> [6-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0034625 (Vinaginsenoside R2)HMDB0034625 RDKit 3D Vinaginsenoside R2 130136 0 0 0 0 0 0 0 0999 V2000 -6.2421 -6.0117 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 -4.7225 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0894 -4.6629 0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2601 -3.5576 -0.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 -2.2735 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7426 -1.2920 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 -1.4210 0.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4468 -0.9640 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 -0.5888 0.4261 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -1.4285 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 -0.7655 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -0.1277 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8283 1.3789 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -0.0467 1.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 0.6487 2.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 0.4238 2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 1.5359 2.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 0.0598 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 0.7958 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0653 1.9787 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 3.2780 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4119 1.7223 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4816 1.9383 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6367 1.6539 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3198 2.4055 -2.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4267 2.5282 -3.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6184 1.7290 -3.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5730 3.6918 -2.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 2.3046 -1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 1.0816 -1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 -0.0893 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 -0.5705 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4313 -2.0696 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 -1.1830 2.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 -0.5822 3.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 -2.0660 3.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 -3.4970 3.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -3.8293 3.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -5.2068 3.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7054 -3.0794 2.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0024 -2.6444 2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 -4.1146 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 -2.0573 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 0.1115 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 1.1900 -0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 2.3466 -1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 2.8703 0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 3.7612 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7397 4.9876 -0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3873 5.8750 0.0296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6567 4.6185 -1.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 5.7692 -2.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5433 3.4549 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4654 3.8543 -0.6545 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6894 -0.5102 -2.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 -0.9891 -3.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5576 -1.5900 -1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 -2.7993 -2.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 -6.1126 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2641 -6.0315 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8623 -6.8353 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1124 -2.0650 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6853 -2.1994 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1789 -0.2725 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -1.8703 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -2.2808 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 -1.5148 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 -0.0311 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5475 1.9682 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 1.5134 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1717 1.6924 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 0.7291 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 1.7791 2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 0.4285 3.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -0.3418 2.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 1.3053 2.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 -0.9023 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0262 0.0896 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4437 3.3726 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7509 4.1489 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 3.5890 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 2.4175 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 0.6404 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8768 2.9683 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3216 1.2203 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6121 0.5881 -1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7078 1.6864 -3.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8095 3.4728 -3.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0311 2.6058 -4.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0942 2.2226 -3.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 0.6438 -3.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3020 1.9137 -2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5079 3.9419 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 2.0791 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 1.1234 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 0.0041 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 -0.8737 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -2.6164 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 -2.5838 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -2.1679 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 0.1077 3.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3764 0.1081 4.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 -1.3209 4.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 -2.0506 2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -1.6379 4.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 -4.1356 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 -3.9017 4.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 -3.7169 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -5.6223 3.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 -1.6046 2.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -3.2086 2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 -2.8929 3.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8364 -3.7619 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -5.0899 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -4.1995 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -2.7448 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 0.4497 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 2.1842 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6707 4.0816 0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5382 3.2397 -0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8505 5.4932 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 6.5182 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 4.3724 -2.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3027 5.7320 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 3.1548 -2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7208 3.1103 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3677 0.2523 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 -0.9870 -4.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5229 -1.7158 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5382 -2.9121 -2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 24 29 1 0 19 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 14 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 40 43 1 0 8 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 44 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 57 6 1 0 43 10 1 0 53 46 1 0 32 12 1 0 43 34 1 0 32 18 1 0 29 20 1 0 1 59 1 0 1 60 1 0 1 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 8 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 13 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 15 73 1 0 15 74 1 0 16 75 1 0 17 76 1 0 18 77 1 0 19 78 1 0 21 79 1 0 21 80 1 0 21 81 1 0 22 82 1 0 22 83 1 0 23 84 1 0 23 85 1 0 24 86 1 0 26 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 33 98 1 0 33 99 1 0 33100 1 0 35101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 37107 1 0 38108 1 0 39109 1 0 41110 1 0 41111 1 0 41112 1 0 42113 1 0 42114 1 0 42115 1 0 43116 1 0 44117 1 0 46118 1 0 48119 1 0 48120 1 0 49121 1 0 50122 1 0 51123 1 0 52124 1 0 53125 1 0 54126 1 0 55127 1 0 56128 1 0 57129 1 0 58130 1 0 M END PDB for HMDB0034625 (Vinaginsenoside R2)HEADER PROTEIN 24-FEB-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-FEB-12 0 HETATM 1 C UNK 0 -5.992 2.125 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.992 0.583 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.659 -0.187 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.328 0.583 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.328 2.125 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.659 2.893 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.995 -0.187 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.664 0.583 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.664 2.125 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.995 2.893 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.664 2.893 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.664 4.426 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.664 5.192 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.995 4.426 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.121 2.420 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 3.017 3.661 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.121 4.896 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -7.328 -0.187 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.429 -1.523 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.888 -1.523 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 -1.995 -1.729 0.000 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.328 3.661 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.425 1.035 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 1.062 1.403 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.664 6.733 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 2.598 6.361 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.688 5.272 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 5.060 5.970 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 4.818 7.491 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 3.292 7.730 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 1.109 6.759 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.907 8.580 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 7.397 8.182 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 5.509 10.070 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 6.678 9.916 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.905 -2.818 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.291 -4.311 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.191 -5.390 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 1.291 -4.979 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 1.674 -3.491 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 0.574 -2.415 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -2.776 -4.724 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -0.577 -6.882 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 2.390 -6.058 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 3.158 -3.078 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 4.258 -4.157 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -3.546 -6.058 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -5.088 -6.058 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.856 -7.404 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.088 -8.737 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.546 -8.737 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.776 -7.404 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -5.856 -4.724 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -7.397 -7.404 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -5.856 -10.070 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 5.594 -3.386 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.927 -4.157 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 5.594 -1.844 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 18 CONECT 3 2 4 19 20 CONECT 4 3 5 7 CONECT 5 4 6 10 22 CONECT 6 1 5 CONECT 7 4 8 21 CONECT 8 7 9 CONECT 9 8 10 11 23 CONECT 10 5 9 14 CONECT 11 9 12 15 24 CONECT 12 11 13 17 CONECT 13 12 14 25 CONECT 14 10 13 CONECT 15 11 16 CONECT 16 15 17 CONECT 17 12 16 26 CONECT 18 2 CONECT 19 3 CONECT 20 3 CONECT 21 7 36 CONECT 22 5 CONECT 23 9 CONECT 24 11 CONECT 25 13 CONECT 26 17 27 30 31 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 32 CONECT 30 26 29 CONECT 31 26 CONECT 32 29 33 34 35 CONECT 33 32 CONECT 34 32 CONECT 35 32 CONECT 36 21 37 41 CONECT 37 36 38 42 CONECT 38 37 39 43 CONECT 39 38 40 44 CONECT 40 39 41 45 CONECT 41 36 40 CONECT 42 37 47 CONECT 43 38 CONECT 44 39 CONECT 45 40 46 CONECT 46 45 56 CONECT 47 42 48 52 CONECT 48 47 49 53 CONECT 49 48 50 54 CONECT 50 49 51 55 CONECT 51 50 52 CONECT 52 47 51 CONECT 53 48 CONECT 54 49 CONECT 55 50 CONECT 56 46 57 58 CONECT 57 56 CONECT 58 56 MASTER 0 0 0 0 0 0 0 0 58 0 128 0 END 3D PDB for HMDB0034625 (Vinaginsenoside R2)COMPND HMDB0034625 HETATM 1 C1 UNL 1 -6.242 -6.012 -0.048 1.00 0.00 C HETATM 2 C2 UNL 1 -6.934 -4.722 0.215 1.00 0.00 C HETATM 3 O1 UNL 1 -8.089 -4.663 0.725 1.00 0.00 O HETATM 4 O2 UNL 1 -6.260 -3.558 -0.122 1.00 0.00 O HETATM 5 C3 UNL 1 -6.796 -2.274 0.074 1.00 0.00 C HETATM 6 C4 UNL 1 -5.743 -1.292 -0.430 1.00 0.00 C HETATM 7 O3 UNL 1 -4.558 -1.421 0.253 1.00 0.00 O HETATM 8 C5 UNL 1 -3.447 -0.964 -0.418 1.00 0.00 C HETATM 9 O4 UNL 1 -2.407 -0.589 0.426 1.00 0.00 O HETATM 10 C6 UNL 1 -1.302 -1.429 0.348 1.00 0.00 C HETATM 11 C7 UNL 1 -0.174 -0.765 -0.417 1.00 0.00 C HETATM 12 C8 UNL 1 0.890 -0.128 0.397 1.00 0.00 C HETATM 13 C9 UNL 1 0.828 1.379 -0.036 1.00 0.00 C HETATM 14 C10 UNL 1 0.595 -0.047 1.849 1.00 0.00 C HETATM 15 C11 UNL 1 1.689 0.649 2.541 1.00 0.00 C HETATM 16 C12 UNL 1 3.092 0.424 2.123 1.00 0.00 C HETATM 17 O5 UNL 1 3.819 1.536 2.591 1.00 0.00 O HETATM 18 C13 UNL 1 3.406 0.060 0.737 1.00 0.00 C HETATM 19 C14 UNL 1 4.247 0.796 -0.172 1.00 0.00 C HETATM 20 C15 UNL 1 5.065 1.979 0.018 1.00 0.00 C HETATM 21 C16 UNL 1 4.488 3.278 0.424 1.00 0.00 C HETATM 22 C17 UNL 1 6.412 1.722 0.687 1.00 0.00 C HETATM 23 C18 UNL 1 7.482 1.938 -0.361 1.00 0.00 C HETATM 24 C19 UNL 1 6.637 1.654 -1.598 1.00 0.00 C HETATM 25 C20 UNL 1 7.320 2.406 -2.735 1.00 0.00 C HETATM 26 C21 UNL 1 6.427 2.528 -3.935 1.00 0.00 C HETATM 27 C22 UNL 1 8.618 1.729 -3.045 1.00 0.00 C HETATM 28 O6 UNL 1 7.573 3.692 -2.273 1.00 0.00 O HETATM 29 O7 UNL 1 5.503 2.305 -1.307 1.00 0.00 O HETATM 30 C23 UNL 1 3.379 1.082 -1.430 1.00 0.00 C HETATM 31 C24 UNL 1 2.491 -0.089 -1.486 1.00 0.00 C HETATM 32 C25 UNL 1 2.237 -0.570 -0.042 1.00 0.00 C HETATM 33 C26 UNL 1 2.431 -2.070 -0.161 1.00 0.00 C HETATM 34 C27 UNL 1 -0.073 -1.183 2.537 1.00 0.00 C HETATM 35 C28 UNL 1 -1.029 -0.582 3.601 1.00 0.00 C HETATM 36 C29 UNL 1 0.851 -2.066 3.336 1.00 0.00 C HETATM 37 C30 UNL 1 0.481 -3.497 3.372 1.00 0.00 C HETATM 38 C31 UNL 1 -0.963 -3.829 3.283 1.00 0.00 C HETATM 39 O8 UNL 1 -1.058 -5.207 3.058 1.00 0.00 O HETATM 40 C32 UNL 1 -1.705 -3.079 2.209 1.00 0.00 C HETATM 41 C33 UNL 1 -3.002 -2.644 2.758 1.00 0.00 C HETATM 42 C34 UNL 1 -2.029 -4.115 1.111 1.00 0.00 C HETATM 43 C35 UNL 1 -0.812 -2.057 1.574 1.00 0.00 C HETATM 44 C36 UNL 1 -3.808 0.112 -1.434 1.00 0.00 C HETATM 45 O9 UNL 1 -4.432 1.190 -0.837 1.00 0.00 O HETATM 46 C37 UNL 1 -3.691 2.347 -1.031 1.00 0.00 C HETATM 47 O10 UNL 1 -3.259 2.870 0.214 1.00 0.00 O HETATM 48 C38 UNL 1 -2.234 3.761 -0.072 1.00 0.00 C HETATM 49 C39 UNL 1 -2.740 4.988 -0.800 1.00 0.00 C HETATM 50 O11 UNL 1 -3.387 5.875 0.030 1.00 0.00 O HETATM 51 C40 UNL 1 -3.657 4.618 -1.942 1.00 0.00 C HETATM 52 O12 UNL 1 -4.377 5.769 -2.267 1.00 0.00 O HETATM 53 C41 UNL 1 -4.543 3.455 -1.642 1.00 0.00 C HETATM 54 O13 UNL 1 -5.465 3.854 -0.654 1.00 0.00 O HETATM 55 C42 UNL 1 -4.689 -0.510 -2.511 1.00 0.00 C HETATM 56 O14 UNL 1 -3.882 -0.989 -3.527 1.00 0.00 O HETATM 57 C43 UNL 1 -5.558 -1.590 -1.881 1.00 0.00 C HETATM 58 O15 UNL 1 -4.893 -2.799 -2.018 1.00 0.00 O HETATM 59 H1 UNL 1 -5.962 -6.113 -1.124 1.00 0.00 H HETATM 60 H2 UNL 1 -5.264 -6.032 0.513 1.00 0.00 H HETATM 61 H3 UNL 1 -6.862 -6.835 0.313 1.00 0.00 H HETATM 62 H4 UNL 1 -7.112 -2.065 1.111 1.00 0.00 H HETATM 63 H5 UNL 1 -7.685 -2.199 -0.588 1.00 0.00 H HETATM 64 H6 UNL 1 -6.179 -0.273 -0.352 1.00 0.00 H HETATM 65 H7 UNL 1 -3.055 -1.870 -0.976 1.00 0.00 H HETATM 66 H8 UNL 1 -1.609 -2.281 -0.352 1.00 0.00 H HETATM 67 H9 UNL 1 0.215 -1.515 -1.148 1.00 0.00 H HETATM 68 H10 UNL 1 -0.704 -0.031 -1.095 1.00 0.00 H HETATM 69 H11 UNL 1 1.547 1.968 0.510 1.00 0.00 H HETATM 70 H12 UNL 1 0.679 1.513 -1.086 1.00 0.00 H HETATM 71 H13 UNL 1 -0.172 1.692 0.416 1.00 0.00 H HETATM 72 H14 UNL 1 -0.263 0.729 1.877 1.00 0.00 H HETATM 73 H15 UNL 1 1.534 1.779 2.542 1.00 0.00 H HETATM 74 H16 UNL 1 1.574 0.428 3.645 1.00 0.00 H HETATM 75 H17 UNL 1 3.477 -0.342 2.894 1.00 0.00 H HETATM 76 H18 UNL 1 4.699 1.305 2.966 1.00 0.00 H HETATM 77 H19 UNL 1 4.038 -0.902 0.939 1.00 0.00 H HETATM 78 H20 UNL 1 5.026 0.090 -0.655 1.00 0.00 H HETATM 79 H21 UNL 1 3.444 3.373 0.623 1.00 0.00 H HETATM 80 H22 UNL 1 4.751 4.149 -0.256 1.00 0.00 H HETATM 81 H23 UNL 1 5.034 3.589 1.374 1.00 0.00 H HETATM 82 H24 UNL 1 6.623 2.418 1.499 1.00 0.00 H HETATM 83 H25 UNL 1 6.516 0.640 0.972 1.00 0.00 H HETATM 84 H26 UNL 1 7.877 2.968 -0.381 1.00 0.00 H HETATM 85 H27 UNL 1 8.322 1.220 -0.286 1.00 0.00 H HETATM 86 H28 UNL 1 6.612 0.588 -1.799 1.00 0.00 H HETATM 87 H29 UNL 1 5.708 1.686 -3.973 1.00 0.00 H HETATM 88 H30 UNL 1 5.810 3.473 -3.909 1.00 0.00 H HETATM 89 H31 UNL 1 7.031 2.606 -4.877 1.00 0.00 H HETATM 90 H32 UNL 1 9.094 2.223 -3.940 1.00 0.00 H HETATM 91 H33 UNL 1 8.484 0.644 -3.207 1.00 0.00 H HETATM 92 H34 UNL 1 9.302 1.914 -2.195 1.00 0.00 H HETATM 93 H35 UNL 1 8.508 3.942 -2.347 1.00 0.00 H HETATM 94 H36 UNL 1 2.948 2.079 -1.407 1.00 0.00 H HETATM 95 H37 UNL 1 4.044 1.123 -2.350 1.00 0.00 H HETATM 96 H38 UNL 1 1.564 0.004 -2.067 1.00 0.00 H HETATM 97 H39 UNL 1 3.068 -0.874 -2.072 1.00 0.00 H HETATM 98 H40 UNL 1 1.724 -2.616 -0.751 1.00 0.00 H HETATM 99 H41 UNL 1 2.631 -2.584 0.789 1.00 0.00 H HETATM 100 H42 UNL 1 3.419 -2.168 -0.726 1.00 0.00 H HETATM 101 H43 UNL 1 -1.747 0.108 3.168 1.00 0.00 H HETATM 102 H44 UNL 1 -0.376 0.108 4.231 1.00 0.00 H HETATM 103 H45 UNL 1 -1.391 -1.321 4.315 1.00 0.00 H HETATM 104 H46 UNL 1 1.906 -2.051 2.942 1.00 0.00 H HETATM 105 H47 UNL 1 0.922 -1.638 4.365 1.00 0.00 H HETATM 106 H48 UNL 1 1.031 -4.136 2.619 1.00 0.00 H HETATM 107 H49 UNL 1 0.850 -3.902 4.363 1.00 0.00 H HETATM 108 H50 UNL 1 -1.484 -3.717 4.286 1.00 0.00 H HETATM 109 H51 UNL 1 -1.827 -5.622 3.505 1.00 0.00 H HETATM 110 H52 UNL 1 -3.292 -1.605 2.662 1.00 0.00 H HETATM 111 H53 UNL 1 -3.889 -3.209 2.321 1.00 0.00 H HETATM 112 H54 UNL 1 -3.116 -2.893 3.859 1.00 0.00 H HETATM 113 H55 UNL 1 -2.836 -3.762 0.475 1.00 0.00 H HETATM 114 H56 UNL 1 -2.286 -5.090 1.586 1.00 0.00 H HETATM 115 H57 UNL 1 -1.106 -4.199 0.503 1.00 0.00 H HETATM 116 H58 UNL 1 0.022 -2.745 1.184 1.00 0.00 H HETATM 117 H59 UNL 1 -2.886 0.450 -1.913 1.00 0.00 H HETATM 118 H60 UNL 1 -2.761 2.184 -1.613 1.00 0.00 H HETATM 119 H61 UNL 1 -1.671 4.082 0.802 1.00 0.00 H HETATM 120 H62 UNL 1 -1.538 3.240 -0.792 1.00 0.00 H HETATM 121 H63 UNL 1 -1.851 5.493 -1.229 1.00 0.00 H HETATM 122 H64 UNL 1 -3.882 6.518 -0.502 1.00 0.00 H HETATM 123 H65 UNL 1 -3.051 4.372 -2.849 1.00 0.00 H HETATM 124 H66 UNL 1 -5.303 5.732 -1.926 1.00 0.00 H HETATM 125 H67 UNL 1 -5.049 3.155 -2.566 1.00 0.00 H HETATM 126 H68 UNL 1 -5.721 3.110 -0.061 1.00 0.00 H HETATM 127 H69 UNL 1 -5.368 0.252 -2.913 1.00 0.00 H HETATM 128 H70 UNL 1 -4.396 -0.987 -4.370 1.00 0.00 H HETATM 129 H71 UNL 1 -6.523 -1.716 -2.428 1.00 0.00 H HETATM 130 H72 UNL 1 -4.538 -2.912 -2.948 1.00 0.00 H CONECT 1 2 59 60 61 CONECT 2 3 3 4 CONECT 4 5 CONECT 5 6 62 63 CONECT 6 7 57 64 CONECT 7 8 CONECT 8 9 44 65 CONECT 9 10 CONECT 10 11 43 66 CONECT 11 12 67 68 CONECT 12 13 14 32 CONECT 13 69 70 71 CONECT 14 15 34 72 CONECT 15 16 73 74 CONECT 16 17 18 75 CONECT 17 76 CONECT 18 19 32 77 CONECT 19 20 30 78 CONECT 20 21 22 29 CONECT 21 79 80 81 CONECT 22 23 82 83 CONECT 23 24 84 85 CONECT 24 25 29 86 CONECT 25 26 27 28 CONECT 26 87 88 89 CONECT 27 90 91 92 CONECT 28 93 CONECT 30 31 94 95 CONECT 31 32 96 97 CONECT 32 33 CONECT 33 98 99 100 CONECT 34 35 36 43 CONECT 35 101 102 103 CONECT 36 37 104 105 CONECT 37 38 106 107 CONECT 38 39 40 108 CONECT 39 109 CONECT 40 41 42 43 CONECT 41 110 111 112 CONECT 42 113 114 115 CONECT 43 116 CONECT 44 45 55 117 CONECT 45 46 CONECT 46 47 53 118 CONECT 47 48 CONECT 48 49 119 120 CONECT 49 50 51 121 CONECT 50 122 CONECT 51 52 53 123 CONECT 52 124 CONECT 53 54 125 CONECT 54 126 CONECT 55 56 57 127 CONECT 56 128 CONECT 57 58 129 CONECT 58 130 END SMILES for HMDB0034625 (Vinaginsenoside R2)CC(=O)OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC34C)C3(C)CCC(O3)C(C)(C)O)C3(C)CCC(O)C(C)(C)C23)C(OC2OCC(O)C(O)C2O)C(O)C1O INCHI for HMDB0034625 (Vinaginsenoside R2)InChI=1S/C43H72O15/c1-20(44)53-19-25-31(49)32(50)34(57-36-33(51)30(48)23(46)18-54-36)37(56-25)55-24-17-42(8)26(40(6)13-11-27(47)38(2,3)35(24)40)16-22(45)29-21(10-14-41(29,42)7)43(9)15-12-28(58-43)39(4,5)52/h21-37,45-52H,10-19H2,1-9H3 3D Structure for HMDB0034625 (Vinaginsenoside R2) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C43H72O15 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 829.0228 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 828.487121634 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [6-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [6-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-3,4-dihydroxy-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]methyl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 156980-42-6 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC34C)C3(C)CCC(O3)C(C)(C)O)C3(C)CCC(O)C(C)(C)C23)C(OC2OCC(O)C(O)C2O)C(O)C1O | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C43H72O15/c1-20(44)53-19-25-31(49)32(50)34(57-36-33(51)30(48)23(46)18-54-36)37(56-25)55-24-17-42(8)26(40(6)13-11-27(47)38(2,3)35(24)40)16-22(45)29-21(10-14-41(29,42)7)43(9)15-12-28(58-43)39(4,5)52/h21-37,45-52H,10-19H2,1-9H3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | URPKGNJHPFKECW-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Terpene glycosides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Triterpene saponins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aliphatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disposition | Biological location
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Process | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Role | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Solid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Molecular Properties |
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Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Molecular Properties |
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Predicted Chromatographic Properties | Predicted Collision Cross Sections
Predicted Kovats Retention IndicesUnderivatized
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Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Cellular Locations |
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Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Pathways |
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Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FooDB ID | FDB013144 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 75055105 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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