Showing NP-Card for (-)-Albizoside B (NP0081396)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 02:22:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 02:22:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0081396 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (-)-Albizoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2E,6S)-6-{[(2S,3R,4S,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as triterpene glycosides. These are triterpenoids in which an isoprene unit is glycosylated. (-)-Albizoside B is found in Albizia chinensis . Based on a literature review very few articles have been published on (2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2E,6S)-6-{[(2S,3R,4S,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0081396 ((-)-Albizoside B)
Mrv1652304292204222D
185200 0 0 1 0 999 V2000
5.9694 -1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5569 -0.8327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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160161 1 0 0 0 0
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180181 1 1 0 0 0
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183184 1 0 0 0 0
158185 1 1 0 0 0
M END
3D MOL for NP0081396 ((-)-Albizoside B)
RDKit 3D
381396 0 0 0 0 0 0 0 0999 V2000
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4.1189 -2.1301 4.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9479 1.3771 2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7305 1.4460 3.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.6875 -1.1883 5.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.6850 2.4937 3.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2564 2.5001 -9.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7504 1.7604 -8.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
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120308 1 6
121309 1 0
M END
3D SDF for NP0081396 ((-)-Albizoside B)
Mrv1652304292204222D
185200 0 0 1 0 999 V2000
5.9694 -1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5569 -0.8327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9694 -0.1183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7944 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2069 -0.8327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7944 -1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4941 -1.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8232 -2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0319 -0.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4444 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0319 0.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2694 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6184 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5069 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9830 1.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7444 1.3107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7444 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4589 0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5694 1.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9819 2.0251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5694 2.7396 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9819 3.4541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8069 3.4541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2194 2.7396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8069 2.0251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0444 2.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2194 4.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0444 4.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4569 3.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4569 4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2819 4.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6944 5.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5194 5.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9319 6.3120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3444 7.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9319 7.7409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.3444 8.4554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.9319 9.1699 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1069 9.1699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6944 8.4554 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1069 7.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8694 8.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6944 9.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3444 9.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1694 8.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5819 9.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1694 9.8843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.4069 9.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8194 9.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6444 9.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0569 10.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8819 10.5988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.8819 11.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1674 11.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7069 10.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.1194 11.3133 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
23.7069 12.0277 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.1194 12.7422 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.9444 12.7422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
25.3569 12.0277 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.9444 11.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.1819 12.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.3569 13.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7069 13.4567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8819 12.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8819 9.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8194 8.4554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6444 8.4554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2174 6.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6464 5.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3609 6.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0444 5.5975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5694 4.1686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7444 2.7396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7444 2.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6819 -0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5069 -0.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5569 0.5962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7319 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3194 -0.1183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7319 -0.8327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3194 -1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4944 -1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0819 -0.8327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4944 -0.1183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0819 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2569 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8444 -0.1183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2569 -0.8327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8444 -1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 -1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6069 -0.8327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0194 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3198 0.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9906 0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2181 -0.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6306 -1.5472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2181 -2.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6306 -2.9762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4556 -2.9762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8681 -2.2617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4556 -1.5472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8681 -0.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6931 -0.8327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1056 -1.5472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9306 -1.5472 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3431 -0.8327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9306 -0.1183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1056 -0.1183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3431 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 1.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1681 -0.8327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3431 -2.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 -2.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6931 -2.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 -3.6906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2181 -3.6906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6306 -4.4051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2181 -5.1196 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6306 -5.8340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2181 -6.5485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6069 -6.5485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0194 -5.8340 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6069 -5.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8444 -5.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 -7.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6306 -7.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4556 -5.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 -6.5485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6931 -6.5485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1056 -7.2630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6931 -7.9775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8681 -7.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4556 -7.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 -8.6919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 -7.2630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1056 -5.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6694 -1.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9069 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4057 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9694 1.3107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1409 0.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2272 1.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9256 0.9436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0971 1.7506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8817 2.0055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0532 2.8125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4401 3.3646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6555 3.1096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4840 2.3026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0424 3.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2140 4.4686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6117 4.1715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8379 3.0675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4948 1.4535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2794 1.7085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4510 2.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2356 2.7704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8487 2.2183 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6771 1.4114 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.8925 1.1564 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7210 0.3495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2902 0.8593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1187 0.0524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3341 -0.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1626 -1.0096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7757 -1.5616 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5603 -1.3066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7318 -0.4997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5164 -0.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1734 -1.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6041 -2.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3779 -1.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2064 -2.0715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6333 2.4733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8048 3.2802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.2528 3.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6653 4.6078 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4723 4.4363 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5585 3.6158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2730 3.2033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0854 4.9883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3297 5.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8147 6.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4071 3.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 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
6 7 1 0 0 0 0
6 8 1 0 0 0 0
5 9 1 6 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 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
17 18 2 0 0 0 0
16 19 1 6 0 0 0
20 19 1 1 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
20 25 1 0 0 0 0
24 26 1 1 0 0 0
23 27 1 6 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 2 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
34 35 1 6 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 6 0 0 0
39 43 1 1 0 0 0
38 44 1 6 0 0 0
37 45 1 1 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 2 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
52 55 1 1 0 0 0
56 55 1 1 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
56 61 1 0 0 0 0
60 62 1 1 0 0 0
59 63 1 6 0 0 0
58 64 1 1 0 0 0
57 65 1 6 0 0 0
52 66 1 6 0 0 0
48 67 1 0 0 0 0
67 68 1 0 0 0 0
34 69 1 1 0 0 0
34 70 1 0 0 0 0
70 71 2 0 0 0 0
30 72 1 0 0 0 0
22 73 1 6 0 0 0
21 74 1 6 0 0 0
16 75 1 1 0 0 0
12 76 1 0 0 0 0
76 77 1 0 0 0 0
3 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
2 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
84 83 1 6 0 0 0
84 85 1 0 0 0 0
80 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
88 87 1 6 0 0 0
88 89 1 0 0 0 0
84 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
88 93 1 0 0 0 0
93 94 1 0 0 0 0
93 95 1 0 0 0 0
92 96 1 6 0 0 0
97 96 1 6 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
100101 1 0 0 0 0
101102 1 0 0 0 0
97102 1 0 0 0 0
102103 1 1 0 0 0
104103 1 1 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
108109 1 0 0 0 0
104109 1 0 0 0 0
108110 1 1 0 0 0
110111 1 0 0 0 0
107112 1 1 0 0 0
106113 1 1 0 0 0
105114 1 6 0 0 0
101115 1 6 0 0 0
100116 1 6 0 0 0
99117 1 6 0 0 0
117118 1 0 0 0 0
119118 1 6 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
121122 1 0 0 0 0
122123 1 0 0 0 0
123124 1 0 0 0 0
119124 1 0 0 0 0
123125 1 6 0 0 0
122126 1 6 0 0 0
121127 1 6 0 0 0
120128 1 1 0 0 0
129128 1 6 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
133134 1 0 0 0 0
129134 1 0 0 0 0
132135 1 1 0 0 0
131136 1 6 0 0 0
130137 1 1 0 0 0
89138 1 6 0 0 0
85139 1 6 0 0 0
80140 1 1 0 0 0
78141 1 1 0 0 0
3142 1 6 0 0 0
142143 2 0 0 0 0
142144 1 0 0 0 0
145144 1 1 0 0 0
145146 1 0 0 0 0
146147 1 0 0 0 0
147148 1 0 0 0 0
148149 1 0 0 0 0
149150 1 0 0 0 0
145150 1 0 0 0 0
149151 1 6 0 0 0
151152 1 0 0 0 0
148153 1 6 0 0 0
147154 1 6 0 0 0
146155 1 1 0 0 0
156155 1 6 0 0 0
156157 1 0 0 0 0
157158 1 0 0 0 0
158159 1 0 0 0 0
159160 1 0 0 0 0
160161 1 0 0 0 0
156161 1 0 0 0 0
161162 1 1 0 0 0
160163 1 1 0 0 0
164163 1 1 0 0 0
164165 1 0 0 0 0
165166 1 0 0 0 0
166167 1 0 0 0 0
167168 1 0 0 0 0
168169 1 0 0 0 0
164169 1 0 0 0 0
169170 1 6 0 0 0
168171 1 1 0 0 0
167172 1 1 0 0 0
166173 1 1 0 0 0
173174 1 0 0 0 0
159175 1 6 0 0 0
176175 1 6 0 0 0
176177 1 0 0 0 0
177178 1 0 0 0 0
178179 1 0 0 0 0
179180 1 0 0 0 0
176180 1 0 0 0 0
180181 1 1 0 0 0
179182 1 6 0 0 0
178183 1 1 0 0 0
183184 1 0 0 0 0
158185 1 1 0 0 0
M END
> <DATABASE_ID>
NP0081396
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)C=C)[C@@H](O)[C@H]4O)C=C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C124H196O61/c1-20-118(14,183-109-91(154)79(142)70(133)50(5)163-109)35-25-28-56(42-126)103(159)176-100-83(146)72(135)52(7)165-114(100)185-120(16,22-3)33-23-26-49(4)101(157)175-94-53(8)167-110(92(155)86(94)149)184-119(15,21-2)34-24-27-55(41-125)102(158)173-69-40-124(115(160)182-113-99(84(147)76(139)62(45-129)171-113)181-108-93(156)96(178-106-89(152)80(143)74(137)60(43-127)168-106)95(54(9)166-108)177-105-88(151)77(140)63(46-130)170-105)58(38-116(69,10)11)57-29-30-66-121(17)36-32-68(117(12,13)65(121)31-37-122(66,18)123(57,19)39-67(124)132)174-112-98(180-107-90(153)81(144)75(138)61(44-128)169-107)85(148)78(141)64(172-112)48-162-111-97(82(145)71(134)51(6)164-111)179-104-87(150)73(136)59(131)47-161-104/h20-22,26-29,50-54,58-100,104-114,125-156H,1-3,23-25,30-48H2,4-19H3/b49-26+,55-27+,56-28+/t50-,51-,52-,53-,54+,58+,59-,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+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,100-,104+,105+,106+,107+,108+,109+,110+,111-,112+,113-,114+,118-,119-,120-,121+,122-,123-,124-/m1/s1
> <INCHI_KEY>
JOEVSZGZFHWRGR-GSHJOJALSA-N
> <FORMULA>
C124H196O61
> <MOLECULAR_WEIGHT>
2662.871
> <EXACT_MASS>
2661.223498131
> <JCHEM_ACCEPTOR_COUNT>
57
> <JCHEM_ATOM_COUNT>
381
> <JCHEM_AVERAGE_POLARIZABILITY>
272.1701847182977
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
32
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2E,6S)-6-{[(2S,3R,4S,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
1.04
> <JCHEM_LOGP>
-3.6985673176666696
> <ALOGPS_LOGS>
-2.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
16
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.873520969623282
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.509915490516033
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916352021315433
> <JCHEM_POLAR_SURFACE_AREA>
946.3900000000007
> <JCHEM_REFRACTIVITY>
622.4204000000009
> <JCHEM_ROTATABLE_BOND_COUNT>
51
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.94e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2E,6S)-6-{[(2S,3R,4S,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0081396 ((-)-Albizoside B)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 11.143 -2.888 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.373 -1.554 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 11.143 -0.221 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 12.683 -0.221 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 13.453 -1.554 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.683 -2.888 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 13.989 -3.704 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 12.737 -4.427 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 14.993 -1.554 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 15.763 -0.221 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 14.993 1.113 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 17.303 -0.221 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 17.954 1.296 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 19.613 1.113 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 20.502 2.264 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 21.923 2.447 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 21.923 0.907 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 23.257 0.137 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 23.463 2.447 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 24.233 3.780 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 23.463 5.114 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 24.233 6.448 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 25.773 6.448 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 26.543 5.114 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 25.773 3.780 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 28.083 5.114 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 26.543 7.781 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 28.083 7.781 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 28.853 6.448 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 28.853 9.115 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 30.393 9.115 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 31.163 10.449 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 32.703 10.449 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 33.473 11.782 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 34.243 13.116 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 33.473 14.450 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 34.243 15.783 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 33.473 17.117 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 31.933 17.117 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 31.163 15.783 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 31.933 14.450 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 29.623 15.783 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 31.163 18.451 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 34.243 18.451 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 35.783 15.783 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 36.553 17.117 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 35.783 18.451 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 38.093 17.117 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 38.863 18.451 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 40.403 18.451 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 41.173 19.784 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 42.713 19.784 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 42.713 21.324 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 41.379 22.094 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 44.253 19.784 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 45.023 21.118 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 44.253 22.452 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 45.023 23.785 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 46.563 23.785 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 47.333 22.452 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 46.563 21.118 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 48.873 22.452 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 47.333 25.119 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 44.253 25.119 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 42.713 22.452 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 42.713 18.244 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 38.863 15.783 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 40.403 15.783 0.000 0.00 0.00 O+0 HETATM 69 C UNK 0 32.139 12.552 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 34.807 11.012 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 36.140 11.782 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 28.083 10.449 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 23.463 7.781 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 21.923 5.114 0.000 0.00 0.00 O+0 HETATM 75 C UNK 0 21.923 3.987 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 18.073 -1.554 0.000 0.00 0.00 C+0 HETATM 77 O UNK 0 19.613 -1.554 0.000 0.00 0.00 O+0 HETATM 78 C UNK 0 10.373 1.113 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 8.833 1.113 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 8.063 -0.221 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 8.833 -1.554 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 8.063 -2.888 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 6.523 -2.888 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 5.753 -1.554 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 6.523 -0.221 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 5.753 1.113 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 4.213 1.113 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 3.443 -0.221 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 4.213 -1.554 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 3.443 -2.888 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 1.903 -2.888 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 1.133 -1.554 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 1.903 -0.221 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 0.597 0.595 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 1.849 1.318 0.000 0.00 0.00 C+0 HETATM 96 O UNK 0 -0.407 -1.554 0.000 0.00 0.00 O+0 HETATM 97 C UNK 0 -1.177 -2.888 0.000 0.00 0.00 C+0 HETATM 98 O UNK 0 -0.407 -4.222 0.000 0.00 0.00 O+0 HETATM 99 C UNK 0 -1.177 -5.555 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -2.717 -5.555 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -3.487 -4.222 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 -2.717 -2.888 0.000 0.00 0.00 C+0 HETATM 103 O UNK 0 -3.487 -1.554 0.000 0.00 0.00 O+0 HETATM 104 C UNK 0 -5.027 -1.554 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 -5.797 -2.888 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 -7.337 -2.888 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 -8.107 -1.554 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 -7.337 -0.221 0.000 0.00 0.00 C+0 HETATM 109 O UNK 0 -5.797 -0.221 0.000 0.00 0.00 O+0 HETATM 110 C UNK 0 -8.107 1.113 0.000 0.00 0.00 C+0 HETATM 111 O UNK 0 -7.337 2.447 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 -9.647 -1.554 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 -8.107 -4.222 0.000 0.00 0.00 O+0 HETATM 114 O UNK 0 -5.575 -4.578 0.000 0.00 0.00 O+0 HETATM 115 O UNK 0 -5.027 -4.222 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 -3.487 -6.889 0.000 0.00 0.00 O+0 HETATM 117 C UNK 0 -0.407 -6.889 0.000 0.00 0.00 C+0 HETATM 118 O UNK 0 -1.177 -8.223 0.000 0.00 0.00 O+0 HETATM 119 C UNK 0 -0.407 -9.557 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 -1.177 -10.890 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 -0.407 -12.224 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 1.133 -12.224 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 1.903 -10.890 0.000 0.00 0.00 C+0 HETATM 124 O UNK 0 1.133 -9.557 0.000 0.00 0.00 O+0 HETATM 125 C UNK 0 3.443 -10.890 0.000 0.00 0.00 C+0 HETATM 126 O UNK 0 1.903 -13.558 0.000 0.00 0.00 O+0 HETATM 127 O UNK 0 -1.177 -13.558 0.000 0.00 0.00 O+0 HETATM 128 O UNK 0 -2.717 -10.890 0.000 0.00 0.00 O+0 HETATM 129 C UNK 0 -3.487 -12.224 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 -5.027 -12.224 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 -5.797 -13.558 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 -5.027 -14.891 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 -3.487 -14.891 0.000 0.00 0.00 C+0 HETATM 134 O UNK 0 -2.717 -13.558 0.000 0.00 0.00 O+0 HETATM 135 O UNK 0 -5.797 -16.225 0.000 0.00 0.00 O+0 HETATM 136 O UNK 0 -7.337 -13.558 0.000 0.00 0.00 O+0 HETATM 137 O UNK 0 -5.797 -10.890 0.000 0.00 0.00 O+0 HETATM 138 C UNK 0 4.983 -2.888 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 7.293 1.113 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 8.224 1.311 0.000 0.00 0.00 C+0 HETATM 141 O UNK 0 11.143 2.447 0.000 0.00 0.00 O+0 HETATM 142 C UNK 0 11.463 1.286 0.000 0.00 0.00 C+0 HETATM 143 O UNK 0 11.624 2.817 0.000 0.00 0.00 O+0 HETATM 144 O UNK 0 12.928 1.761 0.000 0.00 0.00 O+0 HETATM 145 C UNK 0 13.248 3.268 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 14.713 3.744 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 15.033 5.250 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 13.888 6.281 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 12.424 5.805 0.000 0.00 0.00 C+0 HETATM 150 O UNK 0 12.103 4.298 0.000 0.00 0.00 O+0 HETATM 151 C UNK 0 11.279 6.835 0.000 0.00 0.00 C+0 HETATM 152 O UNK 0 11.599 8.341 0.000 0.00 0.00 O+0 HETATM 153 O UNK 0 14.208 7.787 0.000 0.00 0.00 O+0 HETATM 154 O UNK 0 16.497 5.726 0.000 0.00 0.00 O+0 HETATM 155 O UNK 0 15.857 2.713 0.000 0.00 0.00 O+0 HETATM 156 C UNK 0 17.322 3.189 0.000 0.00 0.00 C+0 HETATM 157 O UNK 0 17.642 4.695 0.000 0.00 0.00 O+0 HETATM 158 C UNK 0 19.106 5.171 0.000 0.00 0.00 C+0 HETATM 159 C UNK 0 20.251 4.141 0.000 0.00 0.00 C+0 HETATM 160 C UNK 0 19.931 2.635 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 18.466 2.159 0.000 0.00 0.00 C+0 HETATM 162 O UNK 0 18.146 0.652 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 21.075 1.604 0.000 0.00 0.00 O+0 HETATM 164 C UNK 0 20.755 0.098 0.000 0.00 0.00 C+0 HETATM 165 O UNK 0 19.290 -0.378 0.000 0.00 0.00 O+0 HETATM 166 C UNK 0 18.970 -1.884 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 20.115 -2.915 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 21.579 -2.439 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 21.899 -0.933 0.000 0.00 0.00 C+0 HETATM 170 O UNK 0 23.364 -0.457 0.000 0.00 0.00 O+0 HETATM 171 O UNK 0 22.724 -3.470 0.000 0.00 0.00 O+0 HETATM 172 O UNK 0 19.794 -4.421 0.000 0.00 0.00 O+0 HETATM 173 C UNK 0 17.505 -2.360 0.000 0.00 0.00 C+0 HETATM 174 O UNK 0 17.185 -3.867 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 21.715 4.617 0.000 0.00 0.00 O+0 HETATM 176 C UNK 0 22.036 6.123 0.000 0.00 0.00 C+0 HETATM 177 O UNK 0 21.005 7.268 0.000 0.00 0.00 O+0 HETATM 178 C UNK 0 21.775 8.601 0.000 0.00 0.00 C+0 HETATM 179 C UNK 0 23.282 8.281 0.000 0.00 0.00 C+0 HETATM 180 C UNK 0 23.443 6.749 0.000 0.00 0.00 C+0 HETATM 181 O UNK 0 24.776 5.979 0.000 0.00 0.00 O+0 HETATM 182 O UNK 0 24.426 9.312 0.000 0.00 0.00 O+0 HETATM 183 C UNK 0 21.149 10.008 0.000 0.00 0.00 C+0 HETATM 184 O UNK 0 22.054 11.254 0.000 0.00 0.00 O+0 HETATM 185 C UNK 0 19.427 6.678 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 81 CONECT 3 2 4 78 142 CONECT 4 3 5 CONECT 5 4 6 9 CONECT 6 5 1 7 8 CONECT 7 6 CONECT 8 6 CONECT 9 5 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 76 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 19 75 CONECT 17 16 18 CONECT 18 17 CONECT 19 16 20 CONECT 20 19 21 25 CONECT 21 20 22 74 CONECT 22 21 23 73 CONECT 23 22 24 27 CONECT 24 23 25 26 CONECT 25 24 20 CONECT 26 24 CONECT 27 23 28 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 72 CONECT 31 30 32 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 69 70 CONECT 35 34 36 CONECT 36 35 37 41 CONECT 37 36 38 45 CONECT 38 37 39 44 CONECT 39 38 40 43 CONECT 40 39 41 42 CONECT 41 40 36 CONECT 42 40 CONECT 43 39 CONECT 44 38 CONECT 45 37 46 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 67 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 55 66 CONECT 53 52 54 CONECT 54 53 CONECT 55 52 56 CONECT 56 55 57 61 CONECT 57 56 58 65 CONECT 58 57 59 64 CONECT 59 58 60 63 CONECT 60 59 61 62 CONECT 61 60 56 CONECT 62 60 CONECT 63 59 CONECT 64 58 CONECT 65 57 CONECT 66 52 CONECT 67 48 68 CONECT 68 67 CONECT 69 34 CONECT 70 34 71 CONECT 71 70 CONECT 72 30 CONECT 73 22 CONECT 74 21 CONECT 75 16 CONECT 76 12 77 CONECT 77 76 CONECT 78 3 79 141 CONECT 79 78 80 CONECT 80 79 81 85 140 CONECT 81 80 2 82 CONECT 82 81 83 CONECT 83 82 84 CONECT 84 83 85 89 CONECT 85 84 80 86 139 CONECT 86 85 87 CONECT 87 86 88 CONECT 88 87 89 93 CONECT 89 88 84 90 138 CONECT 90 89 91 CONECT 91 90 92 CONECT 92 91 93 96 CONECT 93 92 88 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 92 97 CONECT 97 96 98 102 CONECT 98 97 99 CONECT 99 98 100 117 CONECT 100 99 101 116 CONECT 101 100 102 115 CONECT 102 101 97 103 CONECT 103 102 104 CONECT 104 103 105 109 CONECT 105 104 106 114 CONECT 106 105 107 113 CONECT 107 106 108 112 CONECT 108 107 109 110 CONECT 109 108 104 CONECT 110 108 111 CONECT 111 110 CONECT 112 107 CONECT 113 106 CONECT 114 105 CONECT 115 101 CONECT 116 100 CONECT 117 99 118 CONECT 118 117 119 CONECT 119 118 120 124 CONECT 120 119 121 128 CONECT 121 120 122 127 CONECT 122 121 123 126 CONECT 123 122 124 125 CONECT 124 123 119 CONECT 125 123 CONECT 126 122 CONECT 127 121 CONECT 128 120 129 CONECT 129 128 130 134 CONECT 130 129 131 137 CONECT 131 130 132 136 CONECT 132 131 133 135 CONECT 133 132 134 CONECT 134 133 129 CONECT 135 132 CONECT 136 131 CONECT 137 130 CONECT 138 89 CONECT 139 85 CONECT 140 80 CONECT 141 78 CONECT 142 3 143 144 CONECT 143 142 CONECT 144 142 145 CONECT 145 144 146 150 CONECT 146 145 147 155 CONECT 147 146 148 154 CONECT 148 147 149 153 CONECT 149 148 150 151 CONECT 150 149 145 CONECT 151 149 152 CONECT 152 151 CONECT 153 148 CONECT 154 147 CONECT 155 146 156 CONECT 156 155 157 161 CONECT 157 156 158 CONECT 158 157 159 185 CONECT 159 158 160 175 CONECT 160 159 161 163 CONECT 161 160 156 162 CONECT 162 161 CONECT 163 160 164 CONECT 164 163 165 169 CONECT 165 164 166 CONECT 166 165 167 173 CONECT 167 166 168 172 CONECT 168 167 169 171 CONECT 169 168 164 170 CONECT 170 169 CONECT 171 168 CONECT 172 167 CONECT 173 166 174 CONECT 174 173 CONECT 175 159 176 CONECT 176 175 177 180 CONECT 177 176 178 CONECT 178 177 179 183 CONECT 179 178 180 182 CONECT 180 179 176 181 CONECT 181 180 CONECT 182 179 CONECT 183 178 184 CONECT 184 183 CONECT 185 158 MASTER 0 0 0 0 0 0 0 0 185 0 400 0 END SMILES for NP0081396 ((-)-Albizoside B)C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)C=C)[C@@H](O)[C@H]4O)C=C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O INCHI for NP0081396 ((-)-Albizoside B)InChI=1S/C124H196O61/c1-20-118(14,183-109-91(154)79(142)70(133)50(5)163-109)35-25-28-56(42-126)103(159)176-100-83(146)72(135)52(7)165-114(100)185-120(16,22-3)33-23-26-49(4)101(157)175-94-53(8)167-110(92(155)86(94)149)184-119(15,21-2)34-24-27-55(41-125)102(158)173-69-40-124(115(160)182-113-99(84(147)76(139)62(45-129)171-113)181-108-93(156)96(178-106-89(152)80(143)74(137)60(43-127)168-106)95(54(9)166-108)177-105-88(151)77(140)63(46-130)170-105)58(38-116(69,10)11)57-29-30-66-121(17)36-32-68(117(12,13)65(121)31-37-122(66,18)123(57,19)39-67(124)132)174-112-98(180-107-90(153)81(144)75(138)61(44-128)169-107)85(148)78(141)64(172-112)48-162-111-97(82(145)71(134)51(6)164-111)179-104-87(150)73(136)59(131)47-161-104/h20-22,26-29,50-54,58-100,104-114,125-156H,1-3,23-25,30-48H2,4-19H3/b49-26+,55-27+,56-28+/t50-,51-,52-,53-,54+,58+,59-,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+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,100-,104+,105+,106+,107+,108+,109+,110+,111-,112+,113-,114+,118-,119-,120-,121+,122-,123-,124-/m1/s1 3D Structure for NP0081396 ((-)-Albizoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C124H196O61 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2662.8710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2661.22350 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2E,6S)-6-{[(2S,3R,4S,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3R,4S,5R,6R)-3-{[(2S,3R,4S,5S,6S)-5-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-6-methyl-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-{[(2E,6S)-6-{[(2S,3R,4S,5S,6R)-5-{[(2E,6S)-6-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}octa-2,7-dienoyl]oxy}-6-methyloxan-2-yl]oxy}-2,6-dimethylocta-2,7-dienoyl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy}-10-{[(2R,3R,4S,5R,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)[C@H](C[C@@]6([C@H](O)C[C@@]54C)C(=O)O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5OC(=O)C(\CO)=C\CC[C@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)C=C)[C@@H](O)[C@H]4O)C=C)C3(C)C)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C124H196O61/c1-20-118(14,183-109-91(154)79(142)70(133)50(5)163-109)35-25-28-56(42-126)103(159)176-100-83(146)72(135)52(7)165-114(100)185-120(16,22-3)33-23-26-49(4)101(157)175-94-53(8)167-110(92(155)86(94)149)184-119(15,21-2)34-24-27-55(41-125)102(158)173-69-40-124(115(160)182-113-99(84(147)76(139)62(45-129)171-113)181-108-93(156)96(178-106-89(152)80(143)74(137)60(43-127)168-106)95(54(9)166-108)177-105-88(151)77(140)63(46-130)170-105)58(38-116(69,10)11)57-29-30-66-121(17)36-32-68(117(12,13)65(121)31-37-122(66,18)123(57,19)39-67(124)132)174-112-98(180-107-90(153)81(144)75(138)61(44-128)169-107)85(148)78(141)64(172-112)48-162-111-97(82(145)71(134)51(6)164-111)179-104-87(150)73(136)59(131)47-161-104/h20-22,26-29,50-54,58-100,104-114,125-156H,1-3,23-25,30-48H2,4-19H3/b49-26+,55-27+,56-28+/t50-,51-,52-,53-,54+,58+,59-,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+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95+,96+,97-,98-,99-,100-,104+,105+,106+,107+,108+,109+,110+,111-,112+,113-,114+,118-,119-,120-,121+,122-,123-,124-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JOEVSZGZFHWRGR-GSHJOJALSA-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 glycosides. These are triterpenoids in which an isoprene unit is glycosylated. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 162822726 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
