Showing metabocard for Momordicasaponin II (HMDB0036272)
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Version | 5.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Status | Expected but not Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Creation Date | 2012-09-11 21:22:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Update Date | 2022-03-07 02:54:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | HMDB0036272 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers |
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Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Momordicasaponin II | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Momordicasaponin II 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. Based on a literature review a significant number of articles have been published on Momordicasaponin II. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for HMDB0036272 (Momordicasaponin II)Mrv0541 05061309012D 117129 0 0 0 0 999 V2000 2.6604 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 -0.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 1.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 -1.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 -1.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 -1.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -2.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 3.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 2.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 3.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 0.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6277 0.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6277 -1.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 -1.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0567 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7711 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7711 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0567 -1.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4856 0.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0567 1.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0066 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 0.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 -0.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 1.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 2.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 3.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 3.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9472 3.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9472 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 2.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6617 2.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6617 3.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 4.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 3.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 5.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 4.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 5.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 5.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 6.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 5.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 4.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 5.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 6.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 7.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 6.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3762 3.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3762 2.5463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0906 2.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8051 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8051 3.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0906 3.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5196 2.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5196 3.7838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0906 4.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 -2.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 -3.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6277 -3.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 -3.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 -2.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6277 -1.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0567 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7711 -2.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0567 -3.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6277 -4.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 -3.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4856 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 7.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 7.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9472 7.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9472 8.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 8.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 8.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 8.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 9.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6617 8.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 0.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11116 2 0 0 0 0 12 55 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 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 24 1 0 0 0 0 17117 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 43 1 0 0 0 0 36 37 1 0 0 0 0 36 42 1 0 0 0 0 37 38 1 0 0 0 0 37 41 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 44 2 0 0 0 0 40 45 1 0 0 0 0 42 46 1 0 0 0 0 43 95 1 0 0 0 0 46 47 1 0 0 0 0 46 51 1 0 0 0 0 47 48 1 0 0 0 0 47 54 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 52 1 0 0 0 0 50 51 1 0 0 0 0 50106 1 0 0 0 0 55 56 1 0 0 0 0 55 60 1 0 0 0 0 56 57 1 0 0 0 0 56 64 1 0 0 0 0 57 58 1 0 0 0 0 57 63 1 0 0 0 0 58 59 1 0 0 0 0 58 62 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 70 1 0 0 0 0 66 67 1 0 0 0 0 66 74 1 0 0 0 0 67 68 1 0 0 0 0 67 73 1 0 0 0 0 68 69 1 0 0 0 0 68 72 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 72 86 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 75 80 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 81 1 0 0 0 0 78 79 1 0 0 0 0 78 83 1 0 0 0 0 79 80 1 0 0 0 0 79 84 1 0 0 0 0 80 85 1 0 0 0 0 81 82 1 0 0 0 0 84107 1 0 0 0 0 86 87 1 0 0 0 0 86 91 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 92 1 0 0 0 0 90 91 1 0 0 0 0 90 93 1 0 0 0 0 91 94 1 0 0 0 0 95 96 1 0 0 0 0 95100 1 0 0 0 0 96 97 1 0 0 0 0 96105 1 0 0 0 0 97 98 1 0 0 0 0 97104 1 0 0 0 0 98 99 1 0 0 0 0 98103 1 0 0 0 0 99100 1 0 0 0 0 99101 1 0 0 0 0 101102 1 0 0 0 0 107108 1 0 0 0 0 107112 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 110115 1 0 0 0 0 111112 1 0 0 0 0 111114 1 0 0 0 0 112113 1 0 0 0 0 M END 3D MOL for HMDB0036272 (Momordicasaponin II)HMDB0036272 RDKit 3D Momordicasaponin II 237249 0 0 0 0 0 0 0 0999 V2000 -13.1280 5.6559 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0789 4.3323 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7949 3.3299 -1.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3776 2.0629 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0553 1.9256 -1.3872 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7799 0.8080 -2.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2112 1.1711 -3.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3011 1.2626 -4.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3017 0.1402 -4.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0867 -0.9711 -4.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0136 -0.7188 -5.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8393 -2.3052 -4.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3950 -0.4310 -3.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4345 0.1312 -1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4757 -0.3744 -1.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5277 0.5876 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2132 0.1733 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 1.0862 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 1.6439 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 3.1009 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1397 0.9877 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 -0.3210 1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 -0.6459 1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 0.5409 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 0.7595 3.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 1.7666 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 2.5047 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 2.1325 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 1.0833 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 0.7569 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 1.8473 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 1.8685 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 2.2100 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 2.9983 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 0.6304 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 -0.0524 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -0.5125 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -1.1592 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 -0.5722 1.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 -2.3314 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -2.8363 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -4.0126 1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6151 -5.1791 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8315 -5.9809 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 -5.0357 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -6.3236 -1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -4.1546 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 -3.9372 -2.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8151 -2.8972 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 -2.6207 0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -1.4435 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6926 -0.4824 0.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7210 -0.8437 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4480 -0.0955 3.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0297 -0.4714 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0454 -0.5468 1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5808 0.6833 2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8283 0.9065 1.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9506 2.3028 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0096 2.9130 3.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2468 3.5350 3.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9773 1.7667 4.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9643 2.3617 5.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7052 0.9290 3.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6869 1.6761 4.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 -1.4500 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1721 -1.1261 -0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0360 -2.1624 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8209 -2.5222 -2.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7269 -1.3547 -3.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3773 -1.7039 -4.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1605 -2.3831 -4.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9787 -0.5407 -3.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6844 -0.7916 -4.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8355 -0.6605 -2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9561 0.5443 -1.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2157 1.1198 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8490 1.2503 -0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1813 1.5875 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3774 2.6081 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4221 3.4333 -1.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0824 3.4141 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7063 3.9861 -0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0209 2.4814 -2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7377 2.9190 -1.7163 O 0 0 0 0 0 0 0 0 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56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 60 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 55 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 70 73 1 0 73 74 1 0 73 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 80 82 1 0 82 83 1 0 82 84 1 0 84 85 1 0 75 86 1 0 86 87 1 0 66 88 1 0 88 89 1 0 37 90 1 0 90 91 1 0 90 92 1 0 92 93 1 0 93 94 1 0 21 95 1 0 95 96 1 0 95 97 1 0 97 98 2 0 14 99 1 0 99100 1 0 100101 1 0 101102 1 0 102103 1 0 103104 1 0 104105 1 0 103106 1 0 106107 1 0 106108 1 0 108109 1 0 108110 1 0 110111 1 0 4112 1 0 112113 1 0 112114 1 0 114115 1 0 114116 1 0 116117 1 0 116 2 1 0 99 6 1 0 110101 1 0 95 16 1 0 26 19 1 0 93 29 1 0 93 24 1 0 37 30 1 0 49 41 1 0 88 51 1 0 64 57 1 0 86 68 1 0 84 77 1 0 1118 1 0 1119 1 0 1120 1 0 2121 1 0 4122 1 0 6123 1 0 7124 1 0 8125 1 0 9126 1 0 12127 1 0 14128 1 0 16129 1 0 17130 1 0 17131 1 0 18132 1 0 18133 1 0 20134 1 0 20135 1 0 20136 1 0 21137 1 0 22138 1 0 22139 1 0 23140 1 0 23141 1 0 25142 1 0 25143 1 0 25144 1 0 26145 1 0 27146 1 0 27147 1 0 28148 1 0 30149 1 0 31150 1 0 31151 1 0 33152 1 0 33153 1 0 33154 1 0 34155 1 0 34156 1 0 34157 1 0 35158 1 0 35159 1 0 36160 1 0 36161 1 0 41162 1 0 43163 1 0 44164 1 0 44165 1 0 44166 1 0 45167 1 0 46168 1 0 47169 1 0 48170 1 0 49171 1 0 51172 1 0 53173 1 0 54174 1 0 54175 1 0 54176 1 0 55177 1 0 57178 1 0 59179 1 0 59180 1 0 60181 1 0 61182 1 0 62183 1 0 63184 1 0 64185 1 0 65186 1 0 66187 1 0 68188 1 0 70189 1 0 71190 1 0 71191 1 0 72192 1 0 73193 1 0 74194 1 0 75195 1 0 77196 1 0 79197 1 0 79198 1 0 80199 1 0 81200 1 0 82201 1 0 83202 1 0 84203 1 0 85204 1 0 86205 1 0 87206 1 0 88207 1 0 89208 1 0 90209 1 0 91210 1 0 92211 1 0 92212 1 0 94213 1 0 94214 1 0 94215 1 0 96216 1 0 96217 1 0 96218 1 0 97219 1 0 99220 1 0 101221 1 0 103222 1 0 104223 1 0 104224 1 0 105225 1 0 106226 1 0 107227 1 0 108228 1 0 109229 1 0 110230 1 0 111231 1 0 112232 1 0 113233 1 0 114234 1 0 115235 1 0 116236 1 0 117237 1 0 M END 3D SDF for HMDB0036272 (Momordicasaponin II)Mrv0541 05061309012D 117129 0 0 0 0 999 V2000 2.6604 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 2.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2815 -0.2699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3749 1.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7698 -1.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 -1.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 -1.8946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 -2.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 3.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9459 2.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 3.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 0.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6277 0.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6277 -1.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 -1.9912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4843 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9132 1.7213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0567 0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7711 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7711 -0.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0567 -1.1662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4856 0.4838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0567 1.3088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0066 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 1.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 0.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 -0.3412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0893 0.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 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-4.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 -3.6412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4856 -1.1662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 7.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 7.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9472 7.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9472 8.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 8.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5183 8.3213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 8.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 9.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6617 8.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 0.0713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1381 -0.6824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11116 2 0 0 0 0 12 55 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 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 24 1 0 0 0 0 17117 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 43 1 0 0 0 0 36 37 1 0 0 0 0 36 42 1 0 0 0 0 37 38 1 0 0 0 0 37 41 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 44 2 0 0 0 0 40 45 1 0 0 0 0 42 46 1 0 0 0 0 43 95 1 0 0 0 0 46 47 1 0 0 0 0 46 51 1 0 0 0 0 47 48 1 0 0 0 0 47 54 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 52 1 0 0 0 0 50 51 1 0 0 0 0 50106 1 0 0 0 0 55 56 1 0 0 0 0 55 60 1 0 0 0 0 56 57 1 0 0 0 0 56 64 1 0 0 0 0 57 58 1 0 0 0 0 57 63 1 0 0 0 0 58 59 1 0 0 0 0 58 62 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 70 1 0 0 0 0 66 67 1 0 0 0 0 66 74 1 0 0 0 0 67 68 1 0 0 0 0 67 73 1 0 0 0 0 68 69 1 0 0 0 0 68 72 1 0 0 0 0 69 70 1 0 0 0 0 69 71 1 0 0 0 0 72 86 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 75 80 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 81 1 0 0 0 0 78 79 1 0 0 0 0 78 83 1 0 0 0 0 79 80 1 0 0 0 0 79 84 1 0 0 0 0 80 85 1 0 0 0 0 81 82 1 0 0 0 0 84107 1 0 0 0 0 86 87 1 0 0 0 0 86 91 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 89 92 1 0 0 0 0 90 91 1 0 0 0 0 90 93 1 0 0 0 0 91 94 1 0 0 0 0 95 96 1 0 0 0 0 95100 1 0 0 0 0 96 97 1 0 0 0 0 96105 1 0 0 0 0 97 98 1 0 0 0 0 97104 1 0 0 0 0 98 99 1 0 0 0 0 98103 1 0 0 0 0 99100 1 0 0 0 0 99101 1 0 0 0 0 101102 1 0 0 0 0 107108 1 0 0 0 0 107112 1 0 0 0 0 108109 1 0 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 110115 1 0 0 0 0 111112 1 0 0 0 0 111114 1 0 0 0 0 112113 1 0 0 0 0 M END > <DATABASE_ID> HMDB0036272 > <DATABASE_NAME> hmdb > <SMILES> CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(O)C(O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(OC6OCC(O)C(O)C6O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C76H120O41/c1-25-38(83)44(89)49(94)64(104-25)112-56-51(96)58(61(99)100)114-69(60(56)116-65-50(95)45(90)42(87)32(20-77)107-65)109-37-13-14-72(6)34(73(37,7)24-79)12-15-74(8)35(72)11-10-28-29-18-71(4,5)16-17-76(29,36(82)19-75(28,74)9)70(101)117-68-59(46(91)39(84)26(2)105-68)115-66-53(98)57(54(27(3)106-66)110-62-47(92)40(85)30(80)22-102-62)113-67-52(97)55(43(88)33(21-78)108-67)111-63-48(93)41(86)31(81)23-103-63/h10,24-27,29-60,62-69,77-78,80-98H,11-23H2,1-9H3,(H,99,100) > <INCHI_KEY> MBOSQJXNWZRRFQ-UHFFFAOYSA-N > <FORMULA> C76H120O41 > <MOLECULAR_WEIGHT> 1689.7414 > <EXACT_MASS> 1688.730503342 > <JCHEM_ACCEPTOR_COUNT> 40 > <JCHEM_AVERAGE_POLARIZABILITY> 170.1558075328001 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-({8a-[({3-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > <ALOGPS_LOGP> 0.15 > <JCHEM_LOGP> -5.545144578 > <ALOGPS_LOGS> -2.14 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 13 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.590320747059932 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.319888317644056 > <JCHEM_PKA_STRONGEST_BASIC> -3.947061848387688 > <JCHEM_POLAR_SURFACE_AREA> 643.9500000000004 > <JCHEM_REFRACTIVITY> 378.5673999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 21 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.22e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> 6-({8a-[({3-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for HMDB0036272 (Momordicasaponin II)HMDB0036272 RDKit 3D Momordicasaponin II 237249 0 0 0 0 0 0 0 0999 V2000 -13.1280 5.6559 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0789 4.3323 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7949 3.3299 -1.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3776 2.0629 -1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0553 1.9256 -1.3872 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7799 0.8080 -2.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2112 1.1711 -3.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3011 1.2626 -4.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3017 0.1402 -4.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0867 -0.9711 -4.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0136 -0.7188 -5.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8393 -2.3052 -4.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3950 -0.4310 -3.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4345 0.1312 -1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4757 -0.3744 -1.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5277 0.5876 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2132 0.1733 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 1.0862 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1643 1.6439 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 3.1009 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1397 0.9877 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 -0.3210 1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 -0.6459 1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3104 0.5409 1.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4761 0.7595 3.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 1.7666 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8699 2.5047 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 2.1325 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 1.0833 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 0.7569 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4285 1.8473 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 1.8685 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 2.2100 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 2.9983 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 0.6304 -1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 -0.0524 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -0.5125 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -1.1592 0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 -0.5722 1.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5237 -2.3314 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -2.8363 0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -4.0126 1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6151 -5.1791 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8315 -5.9809 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 -5.0357 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -6.3236 -1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 -4.1546 -1.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 -3.9372 -2.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8151 -2.8972 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 -2.6207 0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -1.4435 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6926 -0.4824 0.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7210 -0.8437 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4480 -0.0955 3.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0297 -0.4714 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0454 -0.5468 1.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5808 0.6833 2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8283 0.9065 1.7578 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9506 2.3028 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0096 2.9130 3.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2468 3.5350 3.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9773 1.7667 4.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9643 2.3617 5.3138 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7052 0.9290 3.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6869 1.6761 4.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 -1.4500 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1721 -1.1261 -0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0360 -2.1624 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8209 -2.5222 -2.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7269 -1.3547 -3.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3773 -1.7039 -4.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1605 -2.3831 -4.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9787 -0.5407 -3.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6844 -0.7916 -4.4114 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8355 -0.6605 -2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9561 0.5443 -1.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2157 1.1198 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8490 1.2503 -0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1813 1.5875 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3774 2.6081 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4221 3.4333 -1.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 15.0824 3.4141 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7063 3.9861 -0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0209 2.4814 -2.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7377 2.9190 -1.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4669 -1.7454 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9041 -1.4746 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8970 -1.5575 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9534 -2.7670 -1.5216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -1.4735 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 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2.443 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 2.299 3.213 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.299 4.753 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.965 -0.637 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.965 0.903 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 2.299 0.133 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 3.632 0.903 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 4.259 -0.504 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 4.966 1.673 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 6.300 2.443 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 0.965 2.443 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.369 3.213 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.702 2.443 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.702 0.903 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.369 0.133 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.036 1.673 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.036 0.133 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.370 0.903 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.703 0.133 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.703 -1.407 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -7.037 -2.177 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.369 -1.407 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.702 -2.177 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.036 -1.407 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.370 -2.177 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.093 -3.537 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -3.647 -3.537 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -4.463 -4.843 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 4.355 6.883 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 3.632 5.523 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 2.909 6.883 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -8.371 -1.407 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -9.704 -2.177 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -11.038 -1.407 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -11.038 0.133 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -9.704 0.903 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -8.371 0.133 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 -9.704 2.443 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -12.372 0.903 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -12.372 -2.177 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -9.704 -3.717 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -8.371 3.213 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -11.038 3.213 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -13.705 -1.407 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -13.705 0.133 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -15.039 0.903 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -16.373 0.133 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -16.373 -1.407 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -15.039 -2.177 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 -17.706 0.903 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 -15.039 2.443 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -13.079 1.540 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 7.633 1.673 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 8.967 2.443 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 10.301 1.673 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 10.301 0.133 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 8.967 -0.637 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 7.633 0.133 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 8.967 -2.177 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 11.635 -0.637 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 11.635 2.443 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 8.967 3.983 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 10.301 4.753 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 10.301 6.293 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 11.635 7.063 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 12.968 6.293 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 12.968 4.753 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 11.635 3.983 0.000 0.00 0.00 O+0 HETATM 71 C UNK 0 14.302 3.983 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 14.302 7.063 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 11.635 8.603 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 8.967 7.063 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 10.301 9.373 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 8.967 8.603 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 7.633 9.373 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 7.633 10.913 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 8.967 11.683 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 10.301 10.913 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 6.300 8.603 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 4.966 9.373 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 6.300 11.683 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 8.967 13.223 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 11.635 11.683 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 15.636 6.293 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 15.636 4.753 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 16.969 3.983 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 18.303 4.753 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 18.303 6.293 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 16.969 7.063 0.000 0.00 0.00 C+0 HETATM 92 O UNK 0 19.637 3.983 0.000 0.00 0.00 O+0 HETATM 93 O UNK 0 19.637 7.063 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 16.969 8.603 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -11.038 -4.487 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 -11.038 -6.027 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -12.372 -6.797 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -13.705 -6.027 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -13.705 -4.487 0.000 0.00 0.00 C+0 HETATM 100 O UNK 0 -12.372 -3.717 0.000 0.00 0.00 O+0 HETATM 101 C UNK 0 -15.039 -3.717 0.000 0.00 0.00 C+0 HETATM 102 O UNK 0 -16.373 -4.487 0.000 0.00 0.00 O+0 HETATM 103 O UNK 0 -15.039 -6.797 0.000 0.00 0.00 O+0 HETATM 104 O UNK 0 -12.372 -8.337 0.000 0.00 0.00 O+0 HETATM 105 O UNK 0 -9.704 -6.797 0.000 0.00 0.00 O+0 HETATM 106 C UNK 0 -17.706 -2.177 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 10.301 13.993 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 11.635 13.223 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 12.968 13.993 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 12.968 15.533 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 11.635 16.303 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 10.301 15.533 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 8.967 16.303 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 11.635 17.843 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 14.302 16.303 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 4.966 0.133 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 0.258 -1.274 0.000 0.00 0.00 C+0 CONECT 1 2 32 CONECT 2 1 3 CONECT 3 2 4 9 11 CONECT 4 3 5 13 CONECT 5 4 32 CONECT 6 7 CONECT 7 6 8 13 17 CONECT 8 7 9 CONECT 9 3 8 10 CONECT 10 9 CONECT 11 3 12 116 CONECT 12 11 55 CONECT 13 4 7 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 19 CONECT 17 7 16 24 117 CONECT 18 19 CONECT 19 16 18 20 26 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 27 CONECT 23 22 34 CONECT 24 17 25 CONECT 25 24 26 CONECT 26 19 25 27 CONECT 27 22 26 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 CONECT 31 32 CONECT 32 1 5 31 33 CONECT 33 32 CONECT 34 23 35 39 CONECT 35 34 36 43 CONECT 36 35 37 42 CONECT 37 36 38 41 CONECT 38 37 39 40 CONECT 39 34 38 CONECT 40 38 44 45 CONECT 41 37 CONECT 42 36 46 CONECT 43 35 95 CONECT 44 40 CONECT 45 40 CONECT 46 42 47 51 CONECT 47 46 48 54 CONECT 48 47 49 53 CONECT 49 48 50 52 CONECT 50 49 51 106 CONECT 51 46 50 CONECT 52 49 CONECT 53 48 CONECT 54 47 CONECT 55 12 56 60 CONECT 56 55 57 64 CONECT 57 56 58 63 CONECT 58 57 59 62 CONECT 59 58 60 61 CONECT 60 55 59 CONECT 61 59 CONECT 62 58 CONECT 63 57 CONECT 64 56 65 CONECT 65 64 66 70 CONECT 66 65 67 74 CONECT 67 66 68 73 CONECT 68 67 69 72 CONECT 69 68 70 71 CONECT 70 65 69 CONECT 71 69 CONECT 72 68 86 CONECT 73 67 75 CONECT 74 66 CONECT 75 73 76 80 CONECT 76 75 77 CONECT 77 76 78 81 CONECT 78 77 79 83 CONECT 79 78 80 84 CONECT 80 75 79 85 CONECT 81 77 82 CONECT 82 81 CONECT 83 78 CONECT 84 79 107 CONECT 85 80 CONECT 86 72 87 91 CONECT 87 86 88 CONECT 88 87 89 CONECT 89 88 90 92 CONECT 90 89 91 93 CONECT 91 86 90 94 CONECT 92 89 CONECT 93 90 CONECT 94 91 CONECT 95 43 96 100 CONECT 96 95 97 105 CONECT 97 96 98 104 CONECT 98 97 99 103 CONECT 99 98 100 101 CONECT 100 95 99 CONECT 101 99 102 CONECT 102 101 CONECT 103 98 CONECT 104 97 CONECT 105 96 CONECT 106 50 CONECT 107 84 108 112 CONECT 108 107 109 CONECT 109 108 110 CONECT 110 109 111 115 CONECT 111 110 112 114 CONECT 112 107 111 113 CONECT 113 112 CONECT 114 111 CONECT 115 110 CONECT 116 11 CONECT 117 17 MASTER 0 0 0 0 0 0 0 0 117 0 258 0 END 3D PDB for HMDB0036272 (Momordicasaponin II)COMPND HMDB0036272 HETATM 1 C1 UNL 1 -13.128 5.656 -1.465 1.00 0.00 C HETATM 2 C2 UNL 1 -13.079 4.332 -0.774 1.00 0.00 C HETATM 3 O1 UNL 1 -13.795 3.330 -1.428 1.00 0.00 O HETATM 4 C3 UNL 1 -13.378 2.063 -1.033 1.00 0.00 C HETATM 5 O2 UNL 1 -12.055 1.926 -1.387 1.00 0.00 O HETATM 6 C4 UNL 1 -11.780 0.808 -2.183 1.00 0.00 C HETATM 7 C5 UNL 1 -11.211 1.171 -3.506 1.00 0.00 C HETATM 8 O3 UNL 1 -12.301 1.263 -4.416 1.00 0.00 O HETATM 9 C6 UNL 1 -10.302 0.140 -4.056 1.00 0.00 C HETATM 10 C7 UNL 1 -11.087 -0.971 -4.701 1.00 0.00 C HETATM 11 O4 UNL 1 -12.014 -0.719 -5.526 1.00 0.00 O HETATM 12 O5 UNL 1 -10.839 -2.305 -4.432 1.00 0.00 O HETATM 13 O6 UNL 1 -9.395 -0.431 -3.201 1.00 0.00 O HETATM 14 C8 UNL 1 -9.435 0.131 -1.934 1.00 0.00 C HETATM 15 O7 UNL 1 -8.476 -0.374 -1.096 1.00 0.00 O HETATM 16 C9 UNL 1 -7.528 0.588 -0.690 1.00 0.00 C HETATM 17 C10 UNL 1 -6.213 0.173 -1.257 1.00 0.00 C HETATM 18 C11 UNL 1 -5.072 1.086 -0.898 1.00 0.00 C HETATM 19 C12 UNL 1 -5.164 1.644 0.482 1.00 0.00 C HETATM 20 C13 UNL 1 -5.625 3.101 0.316 1.00 0.00 C HETATM 21 C14 UNL 1 -6.140 0.988 1.384 1.00 0.00 C HETATM 22 C15 UNL 1 -5.665 -0.321 1.948 1.00 0.00 C HETATM 23 C16 UNL 1 -4.234 -0.646 1.594 1.00 0.00 C HETATM 24 C17 UNL 1 -3.310 0.541 1.830 1.00 0.00 C HETATM 25 C18 UNL 1 -3.476 0.759 3.354 1.00 0.00 C HETATM 26 C19 UNL 1 -3.797 1.767 1.181 1.00 0.00 C HETATM 27 C20 UNL 1 -2.870 2.505 0.264 1.00 0.00 C HETATM 28 C21 UNL 1 -1.454 2.133 0.441 1.00 0.00 C HETATM 29 C22 UNL 1 -0.971 1.083 1.051 1.00 0.00 C HETATM 30 C23 UNL 1 0.475 0.757 1.197 1.00 0.00 C HETATM 31 C24 UNL 1 1.429 1.847 0.983 1.00 0.00 C HETATM 32 C25 UNL 1 2.314 1.869 -0.201 1.00 0.00 C HETATM 33 C26 UNL 1 3.751 2.210 0.162 1.00 0.00 C HETATM 34 C27 UNL 1 1.894 2.998 -1.142 1.00 0.00 C HETATM 35 C28 UNL 1 2.325 0.630 -1.042 1.00 0.00 C HETATM 36 C29 UNL 1 0.985 -0.052 -1.031 1.00 0.00 C HETATM 37 C30 UNL 1 0.710 -0.513 0.423 1.00 0.00 C HETATM 38 C31 UNL 1 1.994 -1.159 0.817 1.00 0.00 C HETATM 39 O8 UNL 1 2.708 -0.572 1.693 1.00 0.00 O HETATM 40 O9 UNL 1 2.524 -2.331 0.348 1.00 0.00 O HETATM 41 C32 UNL 1 3.772 -2.836 0.801 1.00 0.00 C HETATM 42 O10 UNL 1 3.604 -4.013 1.442 1.00 0.00 O HETATM 43 C33 UNL 1 3.615 -5.179 0.762 1.00 0.00 C HETATM 44 C34 UNL 1 4.831 -5.981 1.248 1.00 0.00 C HETATM 45 C35 UNL 1 3.742 -5.036 -0.737 1.00 0.00 C HETATM 46 O11 UNL 1 4.054 -6.324 -1.214 1.00 0.00 O HETATM 47 C36 UNL 1 4.918 -4.155 -1.039 1.00 0.00 C HETATM 48 O12 UNL 1 4.979 -3.937 -2.424 1.00 0.00 O HETATM 49 C37 UNL 1 4.815 -2.897 -0.261 1.00 0.00 C HETATM 50 O13 UNL 1 6.048 -2.621 0.337 1.00 0.00 O HETATM 51 C38 UNL 1 6.629 -1.444 -0.092 1.00 0.00 C HETATM 52 O14 UNL 1 6.693 -0.482 0.898 1.00 0.00 O HETATM 53 C39 UNL 1 7.721 -0.844 1.804 1.00 0.00 C HETATM 54 C40 UNL 1 7.448 -0.095 3.045 1.00 0.00 C HETATM 55 C41 UNL 1 9.030 -0.471 1.091 1.00 0.00 C HETATM 56 O15 UNL 1 10.045 -0.547 1.988 1.00 0.00 O HETATM 57 C42 UNL 1 10.581 0.683 2.367 1.00 0.00 C HETATM 58 O16 UNL 1 11.828 0.906 1.758 1.00 0.00 O HETATM 59 C43 UNL 1 11.951 2.303 1.637 1.00 0.00 C HETATM 60 C44 UNL 1 12.010 2.913 3.042 1.00 0.00 C HETATM 61 O17 UNL 1 13.247 3.535 3.158 1.00 0.00 O HETATM 62 C45 UNL 1 11.977 1.767 4.064 1.00 0.00 C HETATM 63 O18 UNL 1 11.964 2.362 5.314 1.00 0.00 O HETATM 64 C46 UNL 1 10.705 0.929 3.814 1.00 0.00 C HETATM 65 O19 UNL 1 9.687 1.676 4.401 1.00 0.00 O HETATM 66 C47 UNL 1 9.167 -1.450 -0.003 1.00 0.00 C HETATM 67 O20 UNL 1 10.172 -1.126 -0.894 1.00 0.00 O HETATM 68 C48 UNL 1 11.036 -2.162 -1.130 1.00 0.00 C HETATM 69 O21 UNL 1 10.821 -2.522 -2.495 1.00 0.00 O HETATM 70 C49 UNL 1 10.727 -1.355 -3.203 1.00 0.00 C HETATM 71 C50 UNL 1 10.377 -1.704 -4.664 1.00 0.00 C HETATM 72 O22 UNL 1 9.160 -2.383 -4.689 1.00 0.00 O HETATM 73 C51 UNL 1 11.979 -0.541 -3.237 1.00 0.00 C HETATM 74 O23 UNL 1 12.684 -0.792 -4.411 1.00 0.00 O HETATM 75 C52 UNL 1 12.836 -0.661 -2.004 1.00 0.00 C HETATM 76 O24 UNL 1 12.956 0.544 -1.329 1.00 0.00 O HETATM 77 C53 UNL 1 14.216 1.120 -1.415 1.00 0.00 C HETATM 78 O25 UNL 1 14.849 1.250 -0.176 1.00 0.00 O HETATM 79 C54 UNL 1 16.181 1.588 -0.335 1.00 0.00 C HETATM 80 C55 UNL 1 16.377 2.608 -1.442 1.00 0.00 C HETATM 81 O26 UNL 1 17.422 3.433 -1.111 1.00 0.00 O HETATM 82 C56 UNL 1 15.082 3.414 -1.572 1.00 0.00 C HETATM 83 O27 UNL 1 14.706 3.986 -0.381 1.00 0.00 O HETATM 84 C57 UNL 1 14.021 2.481 -2.043 1.00 0.00 C HETATM 85 O28 UNL 1 12.738 2.919 -1.716 1.00 0.00 O HETATM 86 C58 UNL 1 12.467 -1.745 -1.068 1.00 0.00 C HETATM 87 O29 UNL 1 12.904 -1.475 0.237 1.00 0.00 O HETATM 88 C59 UNL 1 7.897 -1.557 -0.841 1.00 0.00 C HETATM 89 O30 UNL 1 7.953 -2.767 -1.522 1.00 0.00 O HETATM 90 C60 UNL 1 -0.402 -1.474 0.335 1.00 0.00 C HETATM 91 O31 UNL 1 -0.008 -2.620 1.086 1.00 0.00 O HETATM 92 C61 UNL 1 -1.764 -1.117 0.744 1.00 0.00 C HETATM 93 C62 UNL 1 -1.910 0.100 1.643 1.00 0.00 C HETATM 94 C63 UNL 1 -1.270 -0.327 2.965 1.00 0.00 C HETATM 95 C64 UNL 1 -7.511 0.788 0.801 1.00 0.00 C HETATM 96 C65 UNL 1 -8.197 -0.410 1.428 1.00 0.00 C HETATM 97 C66 UNL 1 -8.408 1.949 1.189 1.00 0.00 C HETATM 98 O32 UNL 1 -8.410 2.245 2.368 1.00 0.00 O HETATM 99 C67 UNL 1 -10.814 -0.082 -1.388 1.00 0.00 C HETATM 100 O33 UNL 1 -11.263 -1.370 -1.531 1.00 0.00 O HETATM 101 C68 UNL 1 -11.570 -2.021 -0.361 1.00 0.00 C HETATM 102 O34 UNL 1 -12.913 -2.333 -0.231 1.00 0.00 O HETATM 103 C69 UNL 1 -13.243 -2.936 0.945 1.00 0.00 C HETATM 104 C70 UNL 1 -14.697 -3.341 1.025 1.00 0.00 C HETATM 105 O35 UNL 1 -15.526 -2.229 0.895 1.00 0.00 O HETATM 106 C71 UNL 1 -12.371 -4.141 1.276 1.00 0.00 C HETATM 107 O36 UNL 1 -12.653 -5.149 0.359 1.00 0.00 O HETATM 108 C72 UNL 1 -10.917 -3.820 1.171 1.00 0.00 C HETATM 109 O37 UNL 1 -10.153 -4.993 1.217 1.00 0.00 O HETATM 110 C73 UNL 1 -10.670 -3.212 -0.194 1.00 0.00 C HETATM 111 O38 UNL 1 -10.833 -4.151 -1.204 1.00 0.00 O HETATM 112 C74 UNL 1 -13.454 1.940 0.475 1.00 0.00 C HETATM 113 O39 UNL 1 -14.065 0.743 0.801 1.00 0.00 O HETATM 114 C75 UNL 1 -14.241 3.121 0.995 1.00 0.00 C HETATM 115 O40 UNL 1 -14.470 3.016 2.371 1.00 0.00 O HETATM 116 C76 UNL 1 -13.490 4.379 0.667 1.00 0.00 C HETATM 117 O41 UNL 1 -14.280 5.518 0.836 1.00 0.00 O HETATM 118 H1 UNL 1 -14.048 5.840 -2.035 1.00 0.00 H HETATM 119 H2 UNL 1 -12.275 5.781 -2.186 1.00 0.00 H HETATM 120 H3 UNL 1 -13.089 6.474 -0.686 1.00 0.00 H HETATM 121 H4 UNL 1 -12.007 3.986 -0.805 1.00 0.00 H HETATM 122 H5 UNL 1 -13.952 1.253 -1.476 1.00 0.00 H HETATM 123 H6 UNL 1 -12.746 0.287 -2.337 1.00 0.00 H HETATM 124 H7 UNL 1 -10.709 2.168 -3.513 1.00 0.00 H HETATM 125 H8 UNL 1 -12.750 2.124 -4.353 1.00 0.00 H HETATM 126 H9 UNL 1 -9.774 0.623 -4.945 1.00 0.00 H HETATM 127 H10 UNL 1 -11.609 -2.936 -4.363 1.00 0.00 H HETATM 128 H11 UNL 1 -9.234 1.215 -2.085 1.00 0.00 H HETATM 129 H12 UNL 1 -7.847 1.529 -1.224 1.00 0.00 H HETATM 130 H13 UNL 1 -6.334 0.165 -2.378 1.00 0.00 H HETATM 131 H14 UNL 1 -5.930 -0.870 -1.006 1.00 0.00 H HETATM 132 H15 UNL 1 -4.130 0.537 -1.117 1.00 0.00 H HETATM 133 H16 UNL 1 -5.080 1.895 -1.693 1.00 0.00 H HETATM 134 H17 UNL 1 -5.501 3.582 1.301 1.00 0.00 H HETATM 135 H18 UNL 1 -6.678 3.185 0.004 1.00 0.00 H HETATM 136 H19 UNL 1 -5.037 3.608 -0.477 1.00 0.00 H HETATM 137 H20 UNL 1 -6.300 1.683 2.259 1.00 0.00 H HETATM 138 H21 UNL 1 -5.800 -0.371 3.050 1.00 0.00 H HETATM 139 H22 UNL 1 -6.250 -1.202 1.547 1.00 0.00 H HETATM 140 H23 UNL 1 -4.197 -1.096 0.619 1.00 0.00 H HETATM 141 H24 UNL 1 -3.933 -1.449 2.333 1.00 0.00 H HETATM 142 H25 UNL 1 -4.333 1.493 3.498 1.00 0.00 H HETATM 143 H26 UNL 1 -3.807 -0.135 3.880 1.00 0.00 H HETATM 144 H27 UNL 1 -2.617 1.297 3.785 1.00 0.00 H HETATM 145 H28 UNL 1 -4.046 2.555 1.977 1.00 0.00 H HETATM 146 H29 UNL 1 -3.164 2.392 -0.811 1.00 0.00 H HETATM 147 H30 UNL 1 -2.904 3.611 0.424 1.00 0.00 H HETATM 148 H31 UNL 1 -0.686 2.810 0.005 1.00 0.00 H HETATM 149 H32 UNL 1 0.629 0.411 2.268 1.00 0.00 H HETATM 150 H33 UNL 1 2.159 1.889 1.871 1.00 0.00 H HETATM 151 H34 UNL 1 0.922 2.829 1.103 1.00 0.00 H HETATM 152 H35 UNL 1 4.423 1.517 -0.369 1.00 0.00 H HETATM 153 H36 UNL 1 3.929 2.022 1.257 1.00 0.00 H HETATM 154 H37 UNL 1 4.044 3.231 -0.124 1.00 0.00 H HETATM 155 H38 UNL 1 1.117 2.568 -1.834 1.00 0.00 H HETATM 156 H39 UNL 1 1.444 3.783 -0.507 1.00 0.00 H HETATM 157 H40 UNL 1 2.763 3.352 -1.724 1.00 0.00 H HETATM 158 H41 UNL 1 3.061 -0.100 -0.650 1.00 0.00 H HETATM 159 H42 UNL 1 2.597 0.810 -2.101 1.00 0.00 H HETATM 160 H43 UNL 1 1.079 -0.991 -1.612 1.00 0.00 H HETATM 161 H44 UNL 1 0.165 0.529 -1.441 1.00 0.00 H HETATM 162 H45 UNL 1 4.188 -2.120 1.589 1.00 0.00 H HETATM 163 H46 UNL 1 2.745 -5.800 0.980 1.00 0.00 H HETATM 164 H47 UNL 1 5.436 -6.350 0.403 1.00 0.00 H HETATM 165 H48 UNL 1 5.505 -5.345 1.862 1.00 0.00 H HETATM 166 H49 UNL 1 4.514 -6.811 1.939 1.00 0.00 H HETATM 167 H50 UNL 1 2.810 -4.747 -1.243 1.00 0.00 H HETATM 168 H51 UNL 1 4.960 -6.385 -1.583 1.00 0.00 H HETATM 169 H52 UNL 1 5.844 -4.752 -0.799 1.00 0.00 H HETATM 170 H53 UNL 1 4.336 -4.507 -2.916 1.00 0.00 H HETATM 171 H54 UNL 1 4.677 -2.068 -1.011 1.00 0.00 H HETATM 172 H55 UNL 1 5.875 -1.014 -0.838 1.00 0.00 H HETATM 173 H56 UNL 1 7.684 -1.922 1.963 1.00 0.00 H HETATM 174 H57 UNL 1 7.968 -0.452 3.940 1.00 0.00 H HETATM 175 H58 UNL 1 6.349 -0.244 3.272 1.00 0.00 H HETATM 176 H59 UNL 1 7.514 1.018 2.887 1.00 0.00 H HETATM 177 H60 UNL 1 8.838 0.569 0.731 1.00 0.00 H HETATM 178 H61 UNL 1 9.923 1.448 1.892 1.00 0.00 H HETATM 179 H62 UNL 1 12.816 2.580 1.030 1.00 0.00 H HETATM 180 H63 UNL 1 11.038 2.682 1.141 1.00 0.00 H HETATM 181 H64 UNL 1 11.230 3.660 3.220 1.00 0.00 H HETATM 182 H65 UNL 1 13.143 4.426 3.603 1.00 0.00 H HETATM 183 H66 UNL 1 12.892 1.196 3.938 1.00 0.00 H HETATM 184 H67 UNL 1 12.788 2.923 5.349 1.00 0.00 H HETATM 185 H68 UNL 1 10.911 -0.032 4.346 1.00 0.00 H HETATM 186 H69 UNL 1 9.315 1.111 5.125 1.00 0.00 H HETATM 187 H70 UNL 1 9.347 -2.482 0.377 1.00 0.00 H HETATM 188 H71 UNL 1 10.816 -3.062 -0.503 1.00 0.00 H HETATM 189 H72 UNL 1 9.854 -0.767 -2.859 1.00 0.00 H HETATM 190 H73 UNL 1 10.305 -0.757 -5.232 1.00 0.00 H HETATM 191 H74 UNL 1 11.168 -2.366 -5.067 1.00 0.00 H HETATM 192 H75 UNL 1 9.271 -3.226 -5.192 1.00 0.00 H HETATM 193 H76 UNL 1 11.657 0.541 -3.303 1.00 0.00 H HETATM 194 H77 UNL 1 13.305 -1.550 -4.192 1.00 0.00 H HETATM 195 H78 UNL 1 13.875 -0.865 -2.406 1.00 0.00 H HETATM 196 H79 UNL 1 14.843 0.439 -2.051 1.00 0.00 H HETATM 197 H80 UNL 1 16.588 1.986 0.630 1.00 0.00 H HETATM 198 H81 UNL 1 16.785 0.695 -0.604 1.00 0.00 H HETATM 199 H82 UNL 1 16.576 2.060 -2.372 1.00 0.00 H HETATM 200 H83 UNL 1 17.585 3.399 -0.132 1.00 0.00 H HETATM 201 H84 UNL 1 15.209 4.203 -2.359 1.00 0.00 H HETATM 202 H85 UNL 1 14.386 4.905 -0.535 1.00 0.00 H HETATM 203 H86 UNL 1 14.038 2.331 -3.152 1.00 0.00 H HETATM 204 H87 UNL 1 12.836 3.721 -1.123 1.00 0.00 H HETATM 205 H88 UNL 1 13.073 -2.663 -1.417 1.00 0.00 H HETATM 206 H89 UNL 1 13.005 -2.359 0.674 1.00 0.00 H HETATM 207 H90 UNL 1 7.926 -0.744 -1.608 1.00 0.00 H HETATM 208 H91 UNL 1 7.439 -2.676 -2.386 1.00 0.00 H HETATM 209 H92 UNL 1 -0.472 -1.927 -0.715 1.00 0.00 H HETATM 210 H93 UNL 1 -0.750 -3.289 0.928 1.00 0.00 H HETATM 211 H94 UNL 1 -2.354 -0.878 -0.187 1.00 0.00 H HETATM 212 H95 UNL 1 -2.275 -1.987 1.198 1.00 0.00 H HETATM 213 H96 UNL 1 -0.491 -1.135 2.785 1.00 0.00 H HETATM 214 H97 UNL 1 -1.980 -0.836 3.647 1.00 0.00 H HETATM 215 H98 UNL 1 -0.852 0.516 3.541 1.00 0.00 H HETATM 216 H99 UNL 1 -9.319 -0.245 1.500 1.00 0.00 H HETATM 217 HA0 UNL 1 -8.118 -1.324 0.804 1.00 0.00 H HETATM 218 HA1 UNL 1 -7.906 -0.563 2.494 1.00 0.00 H HETATM 219 HA2 UNL 1 -9.008 2.486 0.481 1.00 0.00 H HETATM 220 HA3 UNL 1 -10.786 0.240 -0.323 1.00 0.00 H HETATM 221 HA4 UNL 1 -11.352 -1.318 0.481 1.00 0.00 H HETATM 222 HA5 UNL 1 -13.078 -2.208 1.770 1.00 0.00 H HETATM 223 HA6 UNL 1 -14.991 -4.070 0.264 1.00 0.00 H HETATM 224 HA7 UNL 1 -14.936 -3.797 2.013 1.00 0.00 H HETATM 225 HA8 UNL 1 -15.786 -1.840 1.752 1.00 0.00 H HETATM 226 HA9 UNL 1 -12.567 -4.528 2.278 1.00 0.00 H HETATM 227 HB0 UNL 1 -13.298 -5.810 0.703 1.00 0.00 H HETATM 228 HB1 UNL 1 -10.561 -3.098 1.929 1.00 0.00 H HETATM 229 HB2 UNL 1 -10.190 -5.436 0.315 1.00 0.00 H HETATM 230 HB3 UNL 1 -9.610 -2.890 -0.218 1.00 0.00 H HETATM 231 HB4 UNL 1 -11.562 -3.835 -1.802 1.00 0.00 H HETATM 232 HB5 UNL 1 -12.423 1.936 0.927 1.00 0.00 H HETATM 233 HB6 UNL 1 -14.244 0.232 -0.019 1.00 0.00 H HETATM 234 HB7 UNL 1 -15.198 3.171 0.429 1.00 0.00 H HETATM 235 HB8 UNL 1 -15.288 2.466 2.480 1.00 0.00 H HETATM 236 HB9 UNL 1 -12.581 4.435 1.294 1.00 0.00 H HETATM 237 HC0 UNL 1 -15.207 5.325 0.505 1.00 0.00 H CONECT 1 2 118 119 120 CONECT 2 3 116 121 CONECT 3 4 CONECT 4 5 112 122 CONECT 5 6 CONECT 6 7 99 123 CONECT 7 8 9 124 CONECT 8 125 CONECT 9 10 13 126 CONECT 10 11 11 12 CONECT 12 127 CONECT 13 14 CONECT 14 15 99 128 CONECT 15 16 CONECT 16 17 95 129 CONECT 17 18 130 131 CONECT 18 19 132 133 CONECT 19 20 21 26 CONECT 20 134 135 136 CONECT 21 22 95 137 CONECT 22 23 138 139 CONECT 23 24 140 141 CONECT 24 25 26 93 CONECT 25 142 143 144 CONECT 26 27 145 CONECT 27 28 146 147 CONECT 28 29 29 148 CONECT 29 30 93 CONECT 30 31 37 149 CONECT 31 32 150 151 CONECT 32 33 34 35 CONECT 33 152 153 154 CONECT 34 155 156 157 CONECT 35 36 158 159 CONECT 36 37 160 161 CONECT 37 38 90 CONECT 38 39 39 40 CONECT 40 41 CONECT 41 42 49 162 CONECT 42 43 CONECT 43 44 45 163 CONECT 44 164 165 166 CONECT 45 46 47 167 CONECT 46 168 CONECT 47 48 49 169 CONECT 48 170 CONECT 49 50 171 CONECT 50 51 CONECT 51 52 88 172 CONECT 52 53 CONECT 53 54 55 173 CONECT 54 174 175 176 CONECT 55 56 66 177 CONECT 56 57 CONECT 57 58 64 178 CONECT 58 59 CONECT 59 60 179 180 CONECT 60 61 62 181 CONECT 61 182 CONECT 62 63 64 183 CONECT 63 184 CONECT 64 65 185 CONECT 65 186 CONECT 66 67 88 187 CONECT 67 68 CONECT 68 69 86 188 CONECT 69 70 CONECT 70 71 73 189 CONECT 71 72 190 191 CONECT 72 192 CONECT 73 74 75 193 CONECT 74 194 CONECT 75 76 86 195 CONECT 76 77 CONECT 77 78 84 196 CONECT 78 79 CONECT 79 80 197 198 CONECT 80 81 82 199 CONECT 81 200 CONECT 82 83 84 201 CONECT 83 202 CONECT 84 85 203 CONECT 85 204 CONECT 86 87 205 CONECT 87 206 CONECT 88 89 207 CONECT 89 208 CONECT 90 91 92 209 CONECT 91 210 CONECT 92 93 211 212 CONECT 93 94 CONECT 94 213 214 215 CONECT 95 96 97 CONECT 96 216 217 218 CONECT 97 98 98 219 CONECT 99 100 220 CONECT 100 101 CONECT 101 102 110 221 CONECT 102 103 CONECT 103 104 106 222 CONECT 104 105 223 224 CONECT 105 225 CONECT 106 107 108 226 CONECT 107 227 CONECT 108 109 110 228 CONECT 109 229 CONECT 110 111 230 CONECT 111 231 CONECT 112 113 114 232 CONECT 113 233 CONECT 114 115 116 234 CONECT 115 235 CONECT 116 117 236 CONECT 117 237 END SMILES for HMDB0036272 (Momordicasaponin II)CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(O)C(O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(OC6OCC(O)C(O)C6O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O INCHI for HMDB0036272 (Momordicasaponin II)InChI=1S/C76H120O41/c1-25-38(83)44(89)49(94)64(104-25)112-56-51(96)58(61(99)100)114-69(60(56)116-65-50(95)45(90)42(87)32(20-77)107-65)109-37-13-14-72(6)34(73(37,7)24-79)12-15-74(8)35(72)11-10-28-29-18-71(4,5)16-17-76(29,36(82)19-75(28,74)9)70(101)117-68-59(46(91)39(84)26(2)105-68)115-66-53(98)57(54(27(3)106-66)110-62-47(92)40(85)30(80)22-102-62)113-67-52(97)55(43(88)33(21-78)108-67)111-63-48(93)41(86)31(81)23-103-63/h10,24-27,29-60,62-69,77-78,80-98H,11-23H2,1-9H3,(H,99,100) 3D Structure for HMDB0036272 (Momordicasaponin II) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C76H120O41 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Molecular Weight | 1689.7414 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Molecular Weight | 1688.730503342 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-({8a-[({3-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-({8a-[({3-[(4-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-4,5-dihydroxy-6-methyloxan-2-yl}oxy)carbonyl]-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | 96552-96-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(O)C(O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(OC5OC(CO)C(O)C(OC6OCC(O)C(O)C6O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C76H120O41/c1-25-38(83)44(89)49(94)64(104-25)112-56-51(96)58(61(99)100)114-69(60(56)116-65-50(95)45(90)42(87)32(20-77)107-65)109-37-13-14-72(6)34(73(37,7)24-79)12-15-74(8)35(72)11-10-28-29-18-71(4,5)16-17-76(29,36(82)19-75(28,74)9)70(101)117-68-59(46(91)39(84)26(2)105-68)115-66-53(98)57(54(27(3)106-66)110-62-47(92)40(85)30(80)22-102-62)113-67-52(97)55(43(88)33(21-78)108-67)111-63-48(93)41(86)31(81)23-103-63/h10,24-27,29-60,62-69,77-78,80-98H,11-23H2,1-9H3,(H,99,100) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MBOSQJXNWZRRFQ-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 |
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Substituents |
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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 IndicesNot Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
NMR 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | FDB015137 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | C00057708 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | 131751931 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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