Showing NP-Card for QS-III (NP0077043)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 22:13:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 22:13:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0077043 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | QS-III | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6S)-5-{[(2R,3S,4S,5S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(3R,5R,6S)-3-hydroxy-5-{[(3R,5S,6S)-3-hydroxy-5-{[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxolan-2-yl]oxy}-6-methyloctanoyl]oxy}-6-methyloctanoyl]oxy}-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-{[(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. QS-III is found in Quillaja saponaria . Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6S)-5-{[(2R,3S,4S,5S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(3R,5R,6S)-3-hydroxy-5-{[(3R,5S,6S)-3-hydroxy-5-{[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxolan-2-yl]oxy}-6-methyloctanoyl]oxy}-6-methyloctanoyl]oxy}-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-{[(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 NP0077043 (QS-III)
Mrv1652304292200132D
159173 0 0 1 0 999 V2000
6.0770 1.1270 0.0000 C 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 1 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 0 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 1 0 0 0 0 0 0 0 0 0
4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 0 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 1 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -1.7309 0.0000 O 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
1.1270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6282 -1.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5230 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7605 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9980 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8230 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2355 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8230 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9980 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -0.3020 0.0000 C 0 0 1 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 1.1270 0.0000 C 0 0 0 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 0.4125 0.0000 C 0 0 1 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 -1.0164 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 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.6125 1.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2256 2.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9400 2.0202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7685 1.2132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3205 0.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4319 2.6825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2515 2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7614 1.9425 0.0000 O 0 0 0 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
-4.2355 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 1.1270 0.0000 C 0 0 1 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 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9980 2.5559 0.0000 C 0 0 1 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 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 2.5559 0.0000 O 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
-4.2355 3.2704 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
-2.5855 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9980 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5855 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2355 -3.8743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0605 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2980 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7105 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 -6.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.7730 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1855 -6.7322 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4230 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.2435 -5.9315 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4150 -5.1245 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.7006 -4.7120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0875 -5.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6143 -3.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2818 -3.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1687 -4.7890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.7955 -6.5446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.6025 -6.3731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.8575 -5.5884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.6644 -5.4169 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.2165 -6.0300 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9615 -6.8146 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1545 -6.9862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.5136 -7.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0234 -5.8585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.9194 -4.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.5219 -4.8348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7730 -7.4467 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1855 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9480 -7.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5355 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2355 -5.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 -6.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0605 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8230 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8342 -1.5138 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
7.7270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9645 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5520 1.1270 0.0000 C 0 0 1 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 1 0 0 0 0 0 0 0 0 0
10.2020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2645 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 O 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
9.7895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0270 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.2020 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7895 3.2704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9645 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7895 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4395 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4657 3.3764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 3.9849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 3.2704 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
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
4 10 1 6 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
7 14 1 6 0 0 0
15 12 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
11 18 1 0 0 0 0
17 19 1 1 0 0 0
16 20 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
15 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
16 26 1 6 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
29 28 1 6 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
33 34 1 0 0 0 0
29 34 1 0 0 0 0
34 35 1 1 0 0 0
36 35 1 6 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
40 42 1 1 0 0 0
39 43 1 6 0 0 0
44 43 1 6 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
48 49 1 0 0 0 0
44 49 1 0 0 0 0
49 50 1 1 0 0 0
48 51 1 1 0 0 0
52 51 1 1 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
52 56 1 0 0 0 0
56 57 1 6 0 0 0
55 58 1 1 0 0 0
58 59 1 0 0 0 0
55 60 1 6 0 0 0
47 61 1 1 0 0 0
38 62 1 6 0 0 0
63 62 1 1 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
63 68 1 0 0 0 0
67 69 1 1 0 0 0
69 70 1 0 0 0 0
66 71 1 6 0 0 0
65 72 1 1 0 0 0
64 73 1 6 0 0 0
37 74 1 1 0 0 0
33 75 1 6 0 0 0
75 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 6 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 1 0 0 0
90 89 1 1 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
90 94 1 0 0 0 0
93 95 1 6 0 0 0
95 96 1 0 0 0 0
92 97 1 1 0 0 0
91 98 1 6 0 0 0
99 98 1 6 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
103104 1 0 0 0 0
99104 1 0 0 0 0
103105 1 1 0 0 0
102106 1 6 0 0 0
101107 1 1 0 0 0
100108 1 1 0 0 0
88109 1 0 0 0 0
109110 1 6 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
86113 1 6 0 0 0
81114 1 0 0 0 0
114115 1 1 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
79118 1 6 0 0 0
32119 1 6 0 0 0
31120 1 6 0 0 0
11121 1 1 0 0 0
8122 1 6 0 0 0
5123 1 6 0 0 0
3124 1 6 0 0 0
3125 1 1 0 0 0
125126 2 0 0 0 0
2127 1 6 0 0 0
128127 1 6 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
128133 1 0 0 0 0
133134 1 1 0 0 0
135134 1 6 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
135140 1 0 0 0 0
139141 1 6 0 0 0
141142 1 0 0 0 0
138143 1 6 0 0 0
137144 1 6 0 0 0
136145 1 1 0 0 0
132146 1 6 0 0 0
147146 1 1 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
150151 1 0 0 0 0
151152 1 0 0 0 0
147152 1 0 0 0 0
152153 1 6 0 0 0
151154 1 1 0 0 0
150155 1 6 0 0 0
131156 1 1 0 0 0
130157 1 6 0 0 0
157158 2 0 0 0 0
157159 1 0 0 0 0
M END
3D MOL for NP0077043 (QS-III)
RDKit 3D
327341 0 0 0 0 0 0 0 0999 V2000
-3.8536 1.9310 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6080 2.7076 2.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3998 1.7738 2.6214 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6350 0.7148 3.6683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 2.5386 2.8158 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1681 3.5603 1.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2983 3.1461 0.3699 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8985 2.5744 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4568 4.4337 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5770 4.2426 -1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 5.3310 -2.5287 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6032 3.0904 -2.5720 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7291 3.1290 -4.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5151 2.5999 -4.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7753 2.4811 -6.0137 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0225 1.6014 -6.7277 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2127 2.4021 -6.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0352 1.3181 -5.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2306 2.3343 7.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0077043 (QS-III)
Mrv1652304292200132D
159173 0 0 1 0 999 V2000
6.0770 1.1270 0.0000 C 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 1 0 0 0 0 0 0 0 0 0
5.2520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 0 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 1 0 0 0 0 0 0 0 0 0
4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 0 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 1 0 0 0 0 0 0 0 0 0
1.5395 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2732 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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102106 1 6 0 0 0
101107 1 1 0 0 0
100108 1 1 0 0 0
88109 1 0 0 0 0
109110 1 6 0 0 0
109111 1 0 0 0 0
111112 1 0 0 0 0
86113 1 6 0 0 0
81114 1 0 0 0 0
114115 1 1 0 0 0
114116 1 0 0 0 0
116117 1 0 0 0 0
79118 1 6 0 0 0
32119 1 6 0 0 0
31120 1 6 0 0 0
11121 1 1 0 0 0
8122 1 6 0 0 0
5123 1 6 0 0 0
3124 1 6 0 0 0
3125 1 1 0 0 0
125126 2 0 0 0 0
2127 1 6 0 0 0
128127 1 6 0 0 0
128129 1 0 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
131132 1 0 0 0 0
132133 1 0 0 0 0
128133 1 0 0 0 0
133134 1 1 0 0 0
135134 1 6 0 0 0
135136 1 0 0 0 0
136137 1 0 0 0 0
137138 1 0 0 0 0
138139 1 0 0 0 0
139140 1 0 0 0 0
135140 1 0 0 0 0
139141 1 6 0 0 0
141142 1 0 0 0 0
138143 1 6 0 0 0
137144 1 6 0 0 0
136145 1 1 0 0 0
132146 1 6 0 0 0
147146 1 1 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
150151 1 0 0 0 0
151152 1 0 0 0 0
147152 1 0 0 0 0
152153 1 6 0 0 0
151154 1 1 0 0 0
150155 1 6 0 0 0
131156 1 1 0 0 0
130157 1 6 0 0 0
157158 2 0 0 0 0
157159 1 0 0 0 0
M END
> <DATABASE_ID>
NP0077043
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@H](C[C@@H](O)CC(=O)O[C@H](C[C@@H](O)CC(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[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]1O[C@@H]1O[C@@H](C)[C@H](O[C@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)[C@@H](C)CC)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C104H168O55/c1-14-38(3)49(144-58(115)26-44(111)25-50(39(4)15-2)145-93-82(65(122)53(32-107)148-93)156-89-70(127)66(123)60(117)40(5)141-89)24-43(110)27-59(116)150-78-61(118)41(6)142-94(83(78)158-92-75(132)80(154-90-71(128)67(124)63(120)51(30-105)146-90)76(42(7)143-92)151-88-74(131)77(48(113)34-139-88)152-96-85(133)103(137,36-109)37-140-96)159-97(136)104-23-22-98(8,9)28-46(104)45-16-17-55-99(10)20-19-57(100(11,35-108)54(99)18-21-101(55,12)102(45,13)29-56(104)114)149-95-84(157-91-72(129)68(125)64(121)52(31-106)147-91)79(73(130)81(155-95)86(134)135)153-87-69(126)62(119)47(112)33-138-87/h16,35,38-44,46-57,60-85,87-96,105-107,109-114,117-133,137H,14-15,17-34,36-37H2,1-13H3,(H,134,135)/t38-,39-,40-,41+,42-,43+,44+,46-,47+,48-,49+,50-,51+,52+,53-,54+,55+,56+,57-,60-,61-,62-,63+,64-,65-,66+,67-,68-,69+,70+,71+,72+,73-,74-,75+,76-,77-,78-,79-,80+,81-,82+,83+,84+,85-,87-,88+,89-,90-,91-,92-,93+,94-,95+,96-,99-,100-,101+,102+,103+,104+/m0/s1
> <INCHI_KEY>
QFXSNWZUQWDOLI-IQKQAPEHSA-N
> <FORMULA>
C104H168O55
> <MOLECULAR_WEIGHT>
2298.433
> <EXACT_MASS>
2297.03490951
> <JCHEM_ACCEPTOR_COUNT>
52
> <JCHEM_ATOM_COUNT>
327
> <JCHEM_AVERAGE_POLARIZABILITY>
232.23993000124156
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
28
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6S)-5-{[(2R,3S,4S,5S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(3R,5R,6S)-3-hydroxy-5-{[(3R,5S,6S)-3-hydroxy-5-{[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxolan-2-yl]oxy}-6-methyloctanoyl]oxy}-6-methyloctanoyl]oxy}-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-{[(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>
0.68
> <JCHEM_LOGP>
-5.883836724333337
> <ALOGPS_LOGS>
-2.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.511766183439388
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281826180921315
> <JCHEM_PKA_STRONGEST_BASIC>
-3.9476948998377486
> <JCHEM_POLAR_SURFACE_AREA>
854.8500000000006
> <JCHEM_REFRACTIVITY>
520.4811999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.07e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6S)-5-{[(2R,3S,4S,5S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(3R,5R,6S)-3-hydroxy-5-{[(3R,5S,6S)-3-hydroxy-5-{[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxolan-2-yl]oxy}-6-methyloctanoyl]oxy}-6-methyloctanoyl]oxy}-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-{[(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 NP0077043 (QS-III)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 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 7.494 -1.897 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 9.034 -1.897 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 2.874 -1.897 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.414 -1.897 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 2.104 -3.231 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.742 2.920 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.510 3.643 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 1.334 -1.897 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 1.173 -3.429 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -0.206 -1.897 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.976 -3.231 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.206 -4.565 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 -0.976 -5.898 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.516 -5.898 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.286 -4.565 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -2.516 -3.231 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.286 -1.897 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.826 -1.897 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.596 -0.564 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.136 -0.564 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -7.906 -1.897 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.136 -3.231 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -5.596 -3.231 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 -7.906 -4.565 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 -9.446 -1.897 0.000 0.00 0.00 O+0 HETATM 44 C UNK 0 -10.216 -0.564 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -9.446 0.770 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -10.216 2.104 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 -11.756 2.104 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -12.526 0.770 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -11.756 -0.564 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 -12.526 -1.897 0.000 0.00 0.00 O+0 HETATM 51 O UNK 0 -14.066 0.770 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -14.836 2.104 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -14.210 3.511 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -15.354 4.541 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -16.688 3.771 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -16.368 2.265 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -17.398 1.120 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -17.606 5.007 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 -19.136 4.830 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 -18.221 3.626 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -12.526 3.437 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -7.906 0.770 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -7.136 2.104 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.906 3.437 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -7.136 4.771 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.596 4.771 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.826 3.437 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -5.596 2.104 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 -3.286 3.437 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.516 4.771 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -4.826 6.105 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 -7.906 6.105 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 O UNK 0 -4.826 0.770 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -4.826 -4.565 0.000 0.00 0.00 O+0 HETATM 76 C UNK 0 -5.596 -5.898 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 -4.826 -7.232 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 -7.136 -5.898 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -7.906 -7.232 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -9.446 -7.232 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -10.216 -8.566 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -11.756 -8.566 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -12.526 -9.899 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -11.756 -11.233 0.000 0.00 0.00 O+0 HETATM 85 C UNK 0 -14.066 -9.899 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 -14.836 -11.233 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 -16.376 -11.233 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 -17.146 -12.567 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -18.686 -12.567 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -19.456 -11.233 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -20.988 -11.072 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -21.308 -9.566 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 -19.974 -8.796 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -18.830 -9.826 0.000 0.00 0.00 O+0 HETATM 95 C UNK 0 -19.813 -7.264 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -21.059 -6.359 0.000 0.00 0.00 O+0 HETATM 97 O UNK 0 -22.715 -8.939 0.000 0.00 0.00 O+0 HETATM 98 O UNK 0 -22.018 -12.217 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 -23.525 -11.896 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -24.001 -10.432 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -25.507 -10.112 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -26.537 -11.256 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 -26.062 -12.721 0.000 0.00 0.00 C+0 HETATM 104 O UNK 0 -24.555 -13.041 0.000 0.00 0.00 O+0 HETATM 105 C UNK 0 -27.092 -13.865 0.000 0.00 0.00 C+0 HETATM 106 O UNK 0 -28.044 -10.936 0.000 0.00 0.00 O+0 HETATM 107 O UNK 0 -25.983 -8.647 0.000 0.00 0.00 O+0 HETATM 108 O UNK 0 -23.374 -9.025 0.000 0.00 0.00 O+0 HETATM 109 C UNK 0 -16.376 -13.900 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 -17.146 -15.234 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 -14.836 -13.900 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 -14.066 -15.234 0.000 0.00 0.00 C+0 HETATM 113 O UNK 0 -14.066 -12.567 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 -9.446 -9.899 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 -7.906 -9.899 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 -10.216 -11.233 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 -9.446 -12.567 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 -7.136 -8.566 0.000 0.00 0.00 O+0 HETATM 119 O UNK 0 -3.286 -7.232 0.000 0.00 0.00 O+0 HETATM 120 C UNK 0 -0.206 -7.232 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 5.954 -1.897 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 6.885 -2.095 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 8.264 2.104 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 12.650 -1.380 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 11.397 -2.103 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 12.757 -2.826 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 128 C UNK 0 14.424 2.104 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 13.654 3.437 0.000 0.00 0.00 O+0 HETATM 130 C UNK 0 14.424 4.771 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 15.964 4.771 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 16.734 3.437 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 15.964 2.104 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 16.734 0.770 0.000 0.00 0.00 O+0 HETATM 135 C UNK 0 18.274 0.770 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 19.044 -0.564 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 20.584 -0.564 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 21.354 0.770 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 20.584 2.104 0.000 0.00 0.00 C+0 HETATM 140 O UNK 0 19.044 2.104 0.000 0.00 0.00 O+0 HETATM 141 C UNK 0 21.354 3.437 0.000 0.00 0.00 C+0 HETATM 142 O UNK 0 22.894 3.437 0.000 0.00 0.00 O+0 HETATM 143 O UNK 0 22.894 0.770 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 21.354 -1.897 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 18.274 -1.897 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 18.274 3.437 0.000 0.00 0.00 O+0 HETATM 147 C UNK 0 19.044 4.771 0.000 0.00 0.00 C+0 HETATM 148 O UNK 0 20.584 4.771 0.000 0.00 0.00 O+0 HETATM 149 C UNK 0 21.354 6.105 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 20.584 7.438 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 19.044 7.438 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 18.274 6.105 0.000 0.00 0.00 C+0 HETATM 153 O UNK 0 16.734 6.105 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 18.274 8.772 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 21.354 8.772 0.000 0.00 0.00 O+0 HETATM 156 O UNK 0 15.803 6.303 0.000 0.00 0.00 O+0 HETATM 157 C UNK 0 13.654 6.105 0.000 0.00 0.00 C+0 HETATM 158 O UNK 0 14.424 7.438 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 12.114 6.105 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 127 CONECT 3 2 4 124 125 CONECT 4 3 5 10 CONECT 5 4 6 7 123 CONECT 6 5 1 CONECT 7 5 8 14 CONECT 8 7 9 11 122 CONECT 9 8 10 CONECT 10 9 4 CONECT 11 8 12 18 121 CONECT 12 11 13 15 CONECT 13 12 14 CONECT 14 13 7 CONECT 15 12 16 23 CONECT 16 15 17 20 26 CONECT 17 16 18 19 CONECT 18 17 11 CONECT 19 17 CONECT 20 16 21 CONECT 21 20 22 CONECT 22 21 23 24 25 CONECT 23 22 15 CONECT 24 22 CONECT 25 22 CONECT 26 16 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 30 34 CONECT 30 29 31 CONECT 31 30 32 120 CONECT 32 31 33 119 CONECT 33 32 34 75 CONECT 34 33 29 35 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 38 74 CONECT 38 37 39 62 CONECT 39 38 40 43 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 CONECT 43 39 44 CONECT 44 43 45 49 CONECT 45 44 46 CONECT 46 45 47 CONECT 47 46 48 61 CONECT 48 47 49 51 CONECT 49 48 44 50 CONECT 50 49 CONECT 51 48 52 CONECT 52 51 53 56 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 58 60 CONECT 56 55 52 57 CONECT 57 56 CONECT 58 55 59 CONECT 59 58 CONECT 60 55 CONECT 61 47 CONECT 62 38 63 CONECT 63 62 64 68 CONECT 64 63 65 73 CONECT 65 64 66 72 CONECT 66 65 67 71 CONECT 67 66 68 69 CONECT 68 67 63 CONECT 69 67 70 CONECT 70 69 CONECT 71 66 CONECT 72 65 CONECT 73 64 CONECT 74 37 CONECT 75 33 76 CONECT 76 75 77 78 CONECT 77 76 CONECT 78 76 79 CONECT 79 78 80 118 CONECT 80 79 81 CONECT 81 80 82 114 CONECT 82 81 83 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 CONECT 86 85 87 113 CONECT 87 86 88 CONECT 88 87 89 109 CONECT 89 88 90 CONECT 90 89 91 94 CONECT 91 90 92 98 CONECT 92 91 93 97 CONECT 93 92 94 95 CONECT 94 93 90 CONECT 95 93 96 CONECT 96 95 CONECT 97 92 CONECT 98 91 99 CONECT 99 98 100 104 CONECT 100 99 101 108 CONECT 101 100 102 107 CONECT 102 101 103 106 CONECT 103 102 104 105 CONECT 104 103 99 CONECT 105 103 CONECT 106 102 CONECT 107 101 CONECT 108 100 CONECT 109 88 110 111 CONECT 110 109 CONECT 111 109 112 CONECT 112 111 CONECT 113 86 CONECT 114 81 115 116 CONECT 115 114 CONECT 116 114 117 CONECT 117 116 CONECT 118 79 CONECT 119 32 CONECT 120 31 CONECT 121 11 CONECT 122 8 CONECT 123 5 CONECT 124 3 CONECT 125 3 126 CONECT 126 125 CONECT 127 2 128 CONECT 128 127 129 133 CONECT 129 128 130 CONECT 130 129 131 157 CONECT 131 130 132 156 CONECT 132 131 133 146 CONECT 133 132 128 134 CONECT 134 133 135 CONECT 135 134 136 140 CONECT 136 135 137 145 CONECT 137 136 138 144 CONECT 138 137 139 143 CONECT 139 138 140 141 CONECT 140 139 135 CONECT 141 139 142 CONECT 142 141 CONECT 143 138 CONECT 144 137 CONECT 145 136 CONECT 146 132 147 CONECT 147 146 148 152 CONECT 148 147 149 CONECT 149 148 150 CONECT 150 149 151 155 CONECT 151 150 152 154 CONECT 152 151 147 153 CONECT 153 152 CONECT 154 151 CONECT 155 150 CONECT 156 131 CONECT 157 130 158 159 CONECT 158 157 CONECT 159 157 MASTER 0 0 0 0 0 0 0 0 159 0 346 0 END SMILES for NP0077043 (QS-III)CC[C@H](C)[C@H](C[C@@H](O)CC(=O)O[C@H](C[C@@H](O)CC(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[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]1O[C@@H]1O[C@@H](C)[C@H](O[C@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)[C@@H](C)CC)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O INCHI for NP0077043 (QS-III)InChI=1S/C104H168O55/c1-14-38(3)49(144-58(115)26-44(111)25-50(39(4)15-2)145-93-82(65(122)53(32-107)148-93)156-89-70(127)66(123)60(117)40(5)141-89)24-43(110)27-59(116)150-78-61(118)41(6)142-94(83(78)158-92-75(132)80(154-90-71(128)67(124)63(120)51(30-105)146-90)76(42(7)143-92)151-88-74(131)77(48(113)34-139-88)152-96-85(133)103(137,36-109)37-140-96)159-97(136)104-23-22-98(8,9)28-46(104)45-16-17-55-99(10)20-19-57(100(11,35-108)54(99)18-21-101(55,12)102(45,13)29-56(104)114)149-95-84(157-91-72(129)68(125)64(121)52(31-106)147-91)79(73(130)81(155-95)86(134)135)153-87-69(126)62(119)47(112)33-138-87/h16,35,38-44,46-57,60-85,87-96,105-107,109-114,117-133,137H,14-15,17-34,36-37H2,1-13H3,(H,134,135)/t38-,39-,40-,41+,42-,43+,44+,46-,47+,48-,49+,50-,51+,52+,53-,54+,55+,56+,57-,60-,61-,62-,63+,64-,65-,66+,67-,68-,69+,70+,71+,72+,73-,74-,75+,76-,77-,78-,79-,80+,81-,82+,83+,84+,85-,87-,88+,89-,90-,91-,92-,93+,94-,95+,96-,99-,100-,101+,102+,103+,104+/m0/s1 3D Structure for NP0077043 (QS-III) | 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| Synonyms |
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| Chemical Formula | C104H168O55 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2298.4330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2297.03491 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6S)-5-{[(2R,3S,4S,5S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(3R,5R,6S)-3-hydroxy-5-{[(3R,5S,6S)-3-hydroxy-5-{[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxolan-2-yl]oxy}-6-methyloctanoyl]oxy}-6-methyloctanoyl]oxy}-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-{[(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,6bS,8R,8aR,12aS,14aR,14bR)-8a-({[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5S,6S)-5-{[(2R,3S,4S,5S)-4-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4-{[(3R,5R,6S)-3-hydroxy-5-{[(3R,5S,6S)-3-hydroxy-5-{[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxolan-2-yl]oxy}-6-methyloctanoyl]oxy}-6-methyloctanoyl]oxy}-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-{[(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 | CC[C@H](C)[C@H](C[C@@H](O)CC(=O)O[C@H](C[C@@H](O)CC(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[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]1O[C@@H]1O[C@@H](C)[C@H](O[C@H]2OC[C@H](O)[C@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)[C@@H](C)CC)O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C104H168O55/c1-14-38(3)49(144-58(115)26-44(111)25-50(39(4)15-2)145-93-82(65(122)53(32-107)148-93)156-89-70(127)66(123)60(117)40(5)141-89)24-43(110)27-59(116)150-78-61(118)41(6)142-94(83(78)158-92-75(132)80(154-90-71(128)67(124)63(120)51(30-105)146-90)76(42(7)143-92)151-88-74(131)77(48(113)34-139-88)152-96-85(133)103(137,36-109)37-140-96)159-97(136)104-23-22-98(8,9)28-46(104)45-16-17-55-99(10)20-19-57(100(11,35-108)54(99)18-21-101(55,12)102(45,13)29-56(104)114)149-95-84(157-91-72(129)68(125)64(121)52(31-106)147-91)79(73(130)81(155-95)86(134)135)153-87-69(126)62(119)47(112)33-138-87/h16,35,38-44,46-57,60-85,87-96,105-107,109-114,117-133,137H,14-15,17-34,36-37H2,1-13H3,(H,134,135)/t38-,39-,40-,41+,42-,43+,44+,46-,47+,48-,49+,50-,51+,52+,53-,54+,55+,56+,57-,60-,61-,62-,63+,64-,65-,66+,67-,68-,69+,70+,71+,72+,73-,74-,75+,76-,77-,78-,79-,80+,81-,82+,83+,84+,85-,87-,88+,89-,90-,91-,92-,93+,94-,95+,96-,99-,100-,101+,102+,103+,104+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QFXSNWZUQWDOLI-IQKQAPEHSA-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 | 163105643 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
