Showing NP-Card for (-)-Saponarioside A (NP0083192)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-04-29 04:14:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-04-29 04:14:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0083192 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (-)-Saponarioside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bR,8R,8aR,12aS,12bR,14aR,14bS)-8a-({[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-5-(acetyloxy)-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-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,12b,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid 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. (-)-Saponarioside A is found in Saponaria officinalis . Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bR,8R,8aR,12aS,12bR,14aR,14bS)-8a-({[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-5-(acetyloxy)-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-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,12b,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0083192 ((-)-Saponarioside A)Mrv1652304292206142D 127140 0 0 1 0 999 V2000 11.0270 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2020 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7895 -2.4454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2020 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5520 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2020 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.0270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2020 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1105 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7605 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9980 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2355 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8230 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9980 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0605 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2980 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7730 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1855 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9980 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2355 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8230 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9980 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9980 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 8.2717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8230 8.2717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2355 7.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0605 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5767 3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1220 -2.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 6 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 6 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 6 0 0 0 20 23 1 1 0 0 0 19 24 1 1 0 0 0 18 25 1 1 0 0 0 25 26 1 0 0 0 0 13 27 1 1 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 6 0 0 0 35 36 2 0 0 0 0 32 37 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 31 40 1 0 0 0 0 40 41 1 1 0 0 0 41 42 2 0 0 0 0 43 42 1 6 0 0 0 43 44 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 6 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 47 52 1 0 0 0 0 50 53 1 0 0 0 0 50 54 1 0 0 0 0 47 55 1 1 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 58 57 1 1 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 58 63 1 0 0 0 0 63 64 1 6 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 65 70 1 0 0 0 0 70 71 1 6 0 0 0 69 72 1 6 0 0 0 68 73 1 1 0 0 0 74 73 1 6 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 74 79 1 0 0 0 0 79 80 1 1 0 0 0 78 81 1 6 0 0 0 82 81 1 6 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 82 87 1 0 0 0 0 87 88 1 1 0 0 0 86 89 1 6 0 0 0 85 90 1 1 0 0 0 77 91 1 1 0 0 0 67 92 1 6 0 0 0 62 93 1 1 0 0 0 61 94 1 1 0 0 0 95 94 1 6 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 95100 1 0 0 0 0 100101 1 1 0 0 0 99102 1 6 0 0 0 103102 1 1 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 103108 1 0 0 0 0 108109 1 6 0 0 0 107110 1 1 0 0 0 106111 1 6 0 0 0 98112 1 1 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 113115 1 0 0 0 0 97116 1 6 0 0 0 60117 1 1 0 0 0 46118 1 6 0 0 0 44119 1 6 0 0 0 39120 1 1 0 0 0 31121 1 1 0 0 0 11122 1 1 0 0 0 122123 2 0 0 0 0 122124 1 0 0 0 0 3125 1 1 0 0 0 2126 1 6 0 0 0 1127 1 1 0 0 0 M END 3D MOL for NP0083192 ((-)-Saponarioside A)RDKit 3D 255268 0 0 0 0 0 0 0 0999 V2000 2.7574 -1.9336 6.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -2.8260 5.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7039 -4.0285 6.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8466 -2.3715 5.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 -3.2072 4.4199 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0531 -3.2244 2.9081 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1768 -4.6346 2.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 -2.3713 2.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -1.1234 2.9595 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3309 -0.1137 2.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 0.8838 1.9006 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9649 2.1838 2.4178 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1817 2.3608 1.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 3.3934 2.0390 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9127 3.5383 3.0793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 4.4923 3.9568 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1782 5.6932 3.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 6.5086 4.8559 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2534 7.9675 4.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1847 6.2453 5.6079 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5505 7.2153 6.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 7.6405 6.4454 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8526 9.0004 6.1459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 9.8175 7.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4094 9.7795 7.7481 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1495 10.6739 7.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9162 8.3717 7.4059 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8971 7.9966 8.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1021 7.6394 7.6996 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1445 8.4710 8.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1501 8.3679 7.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7064 6.9725 7.0838 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6653 6.4449 5.7751 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0158 6.0434 8.0542 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4449 6.2700 9.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5077 6.2203 8.0248 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0371 5.4019 6.9687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6952 7.4770 7.6740 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2148 6.1994 7.8393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 4.8999 6.3480 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2112 4.2913 6.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 4.0162 5.3567 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4751 2.6839 5.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 2.9817 0.8288 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4475 3.8253 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 3.5982 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2496 2.5663 0.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 4.3859 -0.9325 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9238 5.7263 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 6.8040 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 6.8409 -2.5549 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1470 7.1707 -2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 7.9141 -3.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8308 5.4613 -3.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 4.4780 -2.3344 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9883 3.0881 -2.8596 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2954 2.9722 -4.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 1.9505 -4.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 0.8141 -4.6339 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7816 -0.5312 -5.1061 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3371 -0.5578 -4.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 -0.6078 -6.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7077 -1.9471 -7.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -3.1024 -6.2722 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2353 -3.4711 -6.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 -4.7235 -6.3684 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3233 -4.8539 -7.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -6.2145 -7.9425 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1962 -6.5034 -8.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -5.5610 -8.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5842 -7.7955 -8.8284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -7.1499 -6.8653 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8616 -7.5437 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0 0 0 0 0 0 0 0 -2.9980 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0605 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7105 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2980 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5355 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9480 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7730 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1855 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.7730 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9980 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2355 4.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8230 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9980 5.4138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5855 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 6.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 6.8427 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9980 6.8427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 7.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 8.2717 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8230 8.2717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2355 7.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0605 7.5572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 8.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 5.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 5.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 6.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5767 3.6493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1220 -2.9303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 1 6 1 0 0 0 0 4 7 1 6 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 8 14 1 0 0 0 0 14 15 1 6 0 0 0 16 15 1 1 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 16 21 1 0 0 0 0 21 22 1 6 0 0 0 20 23 1 1 0 0 0 19 24 1 1 0 0 0 18 25 1 1 0 0 0 25 26 1 0 0 0 0 13 27 1 1 0 0 0 28 27 1 1 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 28 33 1 0 0 0 0 33 34 1 1 0 0 0 33 35 1 6 0 0 0 35 36 2 0 0 0 0 32 37 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 31 40 1 0 0 0 0 40 41 1 1 0 0 0 41 42 2 0 0 0 0 43 42 1 6 0 0 0 43 44 1 0 0 0 0 39 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 48 49 1 6 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 47 52 1 0 0 0 0 50 53 1 0 0 0 0 50 54 1 0 0 0 0 47 55 1 1 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 58 57 1 1 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 58 63 1 0 0 0 0 63 64 1 6 0 0 0 65 64 1 1 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 65 70 1 0 0 0 0 70 71 1 6 0 0 0 69 72 1 6 0 0 0 68 73 1 1 0 0 0 74 73 1 6 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 74 79 1 0 0 0 0 79 80 1 1 0 0 0 78 81 1 6 0 0 0 82 81 1 6 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 82 87 1 0 0 0 0 87 88 1 1 0 0 0 86 89 1 6 0 0 0 85 90 1 1 0 0 0 77 91 1 1 0 0 0 67 92 1 6 0 0 0 62 93 1 1 0 0 0 61 94 1 1 0 0 0 95 94 1 6 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99100 1 0 0 0 0 95100 1 0 0 0 0 100101 1 1 0 0 0 99102 1 6 0 0 0 103102 1 1 0 0 0 103104 1 0 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 0 0 0 0 107108 1 0 0 0 0 103108 1 0 0 0 0 108109 1 6 0 0 0 107110 1 1 0 0 0 106111 1 6 0 0 0 98112 1 1 0 0 0 112113 1 0 0 0 0 113114 2 0 0 0 0 113115 1 0 0 0 0 97116 1 6 0 0 0 60117 1 1 0 0 0 46118 1 6 0 0 0 44119 1 6 0 0 0 39120 1 1 0 0 0 31121 1 1 0 0 0 11122 1 1 0 0 0 122123 2 0 0 0 0 122124 1 0 0 0 0 3125 1 1 0 0 0 2126 1 6 0 0 0 1127 1 1 0 0 0 M END > <DATABASE_ID> NP0083192 > <DATABASE_NAME> NP-MRD > <SMILES> C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2[C@H]2C=C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O > <INCHI_IDENTIFIER> InChI=1S/C82H128O45/c1-27-57(119-70-55(104)60(36(89)25-112-70)121-67-48(97)42(91)33(86)22-109-67)47(96)52(101)71(113-27)125-64-53(102)58(120-73-56(105)62(59(29(3)114-73)116-30(4)85)123-69-50(99)44(93)35(88)24-111-69)28(2)115-74(64)127-76(108)82-18-17-77(5,6)19-32(82)31-11-12-39-78(7)15-14-41(79(8,26-84)38(78)13-16-80(39,9)81(31,10)20-40(82)90)118-75-65(126-72-51(100)46(95)45(94)37(21-83)117-72)61(54(103)63(124-75)66(106)107)122-68-49(98)43(92)34(87)23-110-68/h11-12,26-29,31-65,67-75,83,86-105H,13-25H2,1-10H3,(H,106,107)/t27-,28+,29+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57-,58-,59+,60-,61-,62+,63-,64+,65+,67-,68-,69-,70-,71-,72-,73-,74-,75+,78-,79-,80+,81+,82+/m0/s1 > <INCHI_KEY> VHBRIMAQIPLDMO-FUALEZBHSA-N > <FORMULA> C82H128O45 > <MOLECULAR_WEIGHT> 1833.881 > <EXACT_MASS> 1832.772762022 > <JCHEM_ACCEPTOR_COUNT> 43 > <JCHEM_ATOM_COUNT> 255 > <JCHEM_AVERAGE_POLARIZABILITY> 184.97735160080984 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 22 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bR,8R,8aR,12aS,12bR,14aR,14bS)-8a-({[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-5-(acetyloxy)-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-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,12b,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid > <ALOGPS_LOGP> -0.14 > <JCHEM_LOGP> -5.57052710466667 > <ALOGPS_LOGS> -2.41 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 14 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.590292708615557 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.2818261813443765 > <JCHEM_PKA_STRONGEST_BASIC> -3.9470644577441805 > <JCHEM_POLAR_SURFACE_AREA> 688.7100000000005 > <JCHEM_REFRACTIVITY> 408.47379999999964 > <JCHEM_ROTATABLE_BOND_COUNT> 24 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.21e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bR,8R,8aR,12aS,12bR,14aR,14bS)-8a-({[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-5-(acetyloxy)-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-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,12b,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0083192 ((-)-Saponarioside A)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 20.584 -5.898 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 19.044 -5.898 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 18.274 -4.565 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 19.044 -3.231 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 20.584 -3.231 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 21.354 -4.565 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 18.274 -1.897 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 16.734 -1.897 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 15.964 -3.231 0.000 0.00 0.00 C+0 HETATM 10 O UNK 0 16.734 -4.565 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 14.424 -3.231 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 13.654 -1.897 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 15.964 -0.564 0.000 0.00 0.00 C+0 HETATM 15 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 16 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 19.044 -0.564 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 20.584 -0.564 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 21.354 0.770 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 20.584 2.104 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 19.044 2.104 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 18.274 3.437 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 21.354 3.437 0.000 0.00 0.00 O+0 HETATM 24 O UNK 0 22.894 0.770 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 21.354 -1.897 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 22.894 -1.897 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 12.650 2.920 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 11.397 3.643 0.000 0.00 0.00 C+0 HETATM 36 O UNK 0 12.757 4.366 0.000 0.00 0.00 O+0 HETATM 37 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.510 -2.103 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -0.742 -1.380 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 1.334 3.437 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 2.104 4.771 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -0.206 3.437 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.976 4.771 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.206 6.105 0.000 0.00 0.00 O+0 HETATM 60 C UNK 0 -0.976 7.438 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.516 7.438 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.286 6.105 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -2.516 4.771 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.286 3.437 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 -4.826 3.437 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -5.596 4.771 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -7.136 4.771 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.906 3.437 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -7.136 2.104 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.596 2.104 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -7.906 0.770 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 -9.446 3.437 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 -10.216 2.104 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 -9.446 0.770 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -10.216 -0.564 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -11.756 -0.564 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -12.526 0.770 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -11.756 2.104 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -12.526 3.437 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -14.066 0.770 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 -14.836 -0.564 0.000 0.00 0.00 C+0 HETATM 83 O UNK 0 -14.066 -1.897 0.000 0.00 0.00 O+0 HETATM 84 C UNK 0 -14.836 -3.231 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 -16.376 -3.231 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -17.146 -1.897 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -16.376 -0.564 0.000 0.00 0.00 C+0 HETATM 88 O UNK 0 -17.146 0.770 0.000 0.00 0.00 O+0 HETATM 89 O UNK 0 -18.686 -1.897 0.000 0.00 0.00 O+0 HETATM 90 O UNK 0 -17.146 -4.565 0.000 0.00 0.00 O+0 HETATM 91 O UNK 0 -12.526 -1.897 0.000 0.00 0.00 O+0 HETATM 92 C UNK 0 -7.906 6.105 0.000 0.00 0.00 C+0 HETATM 93 O UNK 0 -4.826 6.105 0.000 0.00 0.00 O+0 HETATM 94 O UNK 0 -3.286 8.772 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -4.826 8.772 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -5.596 7.438 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -7.136 7.438 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -7.906 8.772 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 -7.136 10.106 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -5.596 10.106 0.000 0.00 0.00 C+0 HETATM 101 O UNK 0 -4.826 11.439 0.000 0.00 0.00 O+0 HETATM 102 O UNK 0 -7.906 11.439 0.000 0.00 0.00 O+0 HETATM 103 C UNK 0 -7.136 12.773 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 -5.596 12.773 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -4.826 14.107 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -5.596 15.440 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -7.136 15.440 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -7.906 14.107 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 -9.446 14.107 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 -7.906 16.774 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 -4.826 16.774 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 -9.446 8.772 0.000 0.00 0.00 O+0 HETATM 113 C UNK 0 -10.216 10.106 0.000 0.00 0.00 C+0 HETATM 114 O UNK 0 -11.756 10.106 0.000 0.00 0.00 O+0 HETATM 115 C UNK 0 -9.446 11.439 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -8.543 6.812 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 -0.206 8.772 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 3.035 4.969 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 8.264 -0.564 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 13.654 -4.565 0.000 0.00 0.00 C+0 HETATM 123 O UNK 0 14.424 -5.898 0.000 0.00 0.00 O+0 HETATM 124 O UNK 0 12.114 -4.565 0.000 0.00 0.00 O+0 HETATM 125 O UNK 0 17.028 -5.470 0.000 0.00 0.00 O+0 HETATM 126 O UNK 0 18.274 -7.232 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 21.354 -7.232 0.000 0.00 0.00 O+0 CONECT 1 2 6 127 CONECT 2 1 3 126 CONECT 3 2 4 125 CONECT 4 3 5 7 CONECT 5 4 6 CONECT 6 5 1 CONECT 7 4 8 CONECT 8 7 9 14 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 122 CONECT 12 11 13 CONECT 13 12 14 27 CONECT 14 13 8 15 CONECT 15 14 16 CONECT 16 15 17 21 CONECT 17 16 18 CONECT 18 17 19 25 CONECT 19 18 20 24 CONECT 20 19 21 23 CONECT 21 20 16 22 CONECT 22 21 CONECT 23 20 CONECT 24 19 CONECT 25 18 26 CONECT 26 25 CONECT 27 13 28 CONECT 28 27 29 33 CONECT 29 28 30 CONECT 30 29 31 CONECT 31 30 32 40 121 CONECT 32 31 33 37 CONECT 33 32 28 34 35 CONECT 34 33 CONECT 35 33 36 CONECT 36 35 CONECT 37 32 38 CONECT 38 37 39 CONECT 39 38 40 44 120 CONECT 40 39 31 41 CONECT 41 40 42 CONECT 42 41 43 CONECT 43 42 44 48 CONECT 44 43 39 45 119 CONECT 45 44 46 CONECT 46 45 47 118 CONECT 47 46 48 52 55 CONECT 48 47 43 49 CONECT 49 48 50 CONECT 50 49 51 53 54 CONECT 51 50 52 CONECT 52 51 47 CONECT 53 50 CONECT 54 50 CONECT 55 47 56 57 CONECT 56 55 CONECT 57 55 58 CONECT 58 57 59 63 CONECT 59 58 60 CONECT 60 59 61 117 CONECT 61 60 62 94 CONECT 62 61 63 93 CONECT 63 62 58 64 CONECT 64 63 65 CONECT 65 64 66 70 CONECT 66 65 67 CONECT 67 66 68 92 CONECT 68 67 69 73 CONECT 69 68 70 72 CONECT 70 69 65 71 CONECT 71 70 CONECT 72 69 CONECT 73 68 74 CONECT 74 73 75 79 CONECT 75 74 76 CONECT 76 75 77 CONECT 77 76 78 91 CONECT 78 77 79 81 CONECT 79 78 74 80 CONECT 80 79 CONECT 81 78 82 CONECT 82 81 83 87 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 90 CONECT 86 85 87 89 CONECT 87 86 82 88 CONECT 88 87 CONECT 89 86 CONECT 90 85 CONECT 91 77 CONECT 92 67 CONECT 93 62 CONECT 94 61 95 CONECT 95 94 96 100 CONECT 96 95 97 CONECT 97 96 98 116 CONECT 98 97 99 112 CONECT 99 98 100 102 CONECT 100 99 95 101 CONECT 101 100 CONECT 102 99 103 CONECT 103 102 104 108 CONECT 104 103 105 CONECT 105 104 106 CONECT 106 105 107 111 CONECT 107 106 108 110 CONECT 108 107 103 109 CONECT 109 108 CONECT 110 107 CONECT 111 106 CONECT 112 98 113 CONECT 113 112 114 115 CONECT 114 113 CONECT 115 113 CONECT 116 97 CONECT 117 60 CONECT 118 46 CONECT 119 44 CONECT 120 39 CONECT 121 31 CONECT 122 11 123 124 CONECT 123 122 CONECT 124 122 CONECT 125 3 CONECT 126 2 CONECT 127 1 MASTER 0 0 0 0 0 0 0 0 127 0 280 0 END SMILES for NP0083192 ((-)-Saponarioside A)C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2[C@H]2C=C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O INCHI for NP0083192 ((-)-Saponarioside A)InChI=1S/C82H128O45/c1-27-57(119-70-55(104)60(36(89)25-112-70)121-67-48(97)42(91)33(86)22-109-67)47(96)52(101)71(113-27)125-64-53(102)58(120-73-56(105)62(59(29(3)114-73)116-30(4)85)123-69-50(99)44(93)35(88)24-111-69)28(2)115-74(64)127-76(108)82-18-17-77(5,6)19-32(82)31-11-12-39-78(7)15-14-41(79(8,26-84)38(78)13-16-80(39,9)81(31,10)20-40(82)90)118-75-65(126-72-51(100)46(95)45(94)37(21-83)117-72)61(54(103)63(124-75)66(106)107)122-68-49(98)43(92)34(87)23-110-68/h11-12,26-29,31-65,67-75,83,86-105H,13-25H2,1-10H3,(H,106,107)/t27-,28+,29+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57-,58-,59+,60-,61-,62+,63-,64+,65+,67-,68-,69-,70-,71-,72-,73-,74-,75+,78-,79-,80+,81+,82+/m0/s1 3D Structure for NP0083192 ((-)-Saponarioside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C82H128O45 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 1833.8810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 1832.77276 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bR,8R,8aR,12aS,12bR,14aR,14bS)-8a-({[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-5-(acetyloxy)-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-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,12b,14a,14b-icosahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bR,8R,8aR,12aS,12bR,14aR,14bS)-8a-({[(2S,3R,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-5-(acetyloxy)-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-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,12b,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](C)[C@@H](OC(C)=O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@H]2[C@H]2C=C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C82H128O45/c1-27-57(119-70-55(104)60(36(89)25-112-70)121-67-48(97)42(91)33(86)22-109-67)47(96)52(101)71(113-27)125-64-53(102)58(120-73-56(105)62(59(29(3)114-73)116-30(4)85)123-69-50(99)44(93)35(88)24-111-69)28(2)115-74(64)127-76(108)82-18-17-77(5,6)19-32(82)31-11-12-39-78(7)15-14-41(79(8,26-84)38(78)13-16-80(39,9)81(31,10)20-40(82)90)118-75-65(126-72-51(100)46(95)45(94)37(21-83)117-72)61(54(103)63(124-75)66(106)107)122-68-49(98)43(92)34(87)23-110-68/h11-12,26-29,31-65,67-75,83,86-105H,13-25H2,1-10H3,(H,106,107)/t27-,28+,29+,31+,32-,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57-,58-,59+,60-,61-,62+,63-,64+,65+,67-,68-,69-,70-,71-,72-,73-,74-,75+,78-,79-,80+,81+,82+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VHBRIMAQIPLDMO-FUALEZBHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 163106290 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References | Not Available |