Showing NP-Card for 3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+ (NP0039837)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:09:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039837 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+ is found in Larrea tridentata (Zygophyllaceae). 3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+ was first documented in 2010 (Jitsuno, M., et al.). Based on a literature review very few articles have been published on [(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039837 (3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+)
Mrv1652306212100093D
144151 0 0 0 0 999 V2000
1.1258 1.2883 7.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9411 2.1090 6.5539 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4194 2.0559 6.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 3.5554 6.5474 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0480 4.4170 5.4583 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9508 3.8262 4.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9532 4.6540 3.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0923 4.3101 2.9088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 5.8682 2.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 6.8005 2.2422 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7489 8.0925 2.4223 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 9.1553 1.8327 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8526 10.4962 2.2026 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6576 11.6033 1.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 8.9653 0.3122 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2845 10.0169 -0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 7.6255 0.0087 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1877 7.4062 -1.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5179 6.4703 0.7354 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.5147 3.9676 3.4781 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4033 3.4625 2.0356 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8574 1.9884 1.8190 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.0166 0.7515 2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9533 -0.0027 0.9113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6628 0.2190 0.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.8561 0.1736 -2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2086 2.7089 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 2.3306 4.0020 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7503 1.4971 5.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2298 1.6975 8.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5804 5.4105 5.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6989 10.5551 3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2750 7.6615 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5350 6.2840 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3793 4.7535 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 3.4328 4.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1927 5.0166 3.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0040 0.0267 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 0.5344 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 0.2790 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 -1.0695 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 -0.3961 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2403 -0.5499 -2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5643 1.0496 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.9509 -2.1431 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 -3.7804 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -2.4992 -3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2728 -4.9105 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8125 -4.8512 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -0.8232 -5.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 0.6947 -4.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8172 -0.6200 -4.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 -1.4549 -4.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 0.2020 -3.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 -1.1192 -2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.1162 2.7314 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8188 3.7299 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4524 2.2999 4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 0.4847 5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6778 1.3664 4.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
40 41 1 0 0 0 0
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28 27 1 0 0 0 0
6 7 1 6 0 0 0
65 23 1 0 0 0 0
25 26 2 0 0 0 0
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32 33 1 0 0 0 0
59 60 1 6 0 0 0
35 57 1 0 0 0 0
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29 30 1 6 0 0 0
32 31 1 0 0 0 0
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M END
3D MOL for NP0039837 (3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
1.1258 1.2883 7.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9411 2.1090 6.5539 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4194 2.0559 6.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 3.5554 6.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 4.4170 5.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9508 3.8262 4.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9532 4.6540 3.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0923 4.3101 2.9088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 5.8682 2.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 6.8005 2.2422 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7489 8.0925 2.4223 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 9.1553 1.8327 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8526 10.4962 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 11.6033 1.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 8.9653 0.3122 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2845 10.0169 -0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 7.6255 0.0087 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1877 7.4062 -1.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5179 6.4703 0.7354 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3118 5.3044 0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5147 3.9676 3.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 3.4625 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 1.9884 1.8190 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2874 1.0825 2.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 1.6509 2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0166 0.7515 2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9533 -0.0027 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 0.2190 0.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7012 -0.3995 -1.3811 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8561 0.1736 -2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 -1.9357 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 -2.7134 -2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 -2.4617 -3.1287 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1451 -3.1562 -4.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 -4.5425 -4.2614 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2047 -5.2183 -5.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0683 -5.5395 -6.2823 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.9714 -6.9820 -3.5206 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.8196 -9.1851 -3.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.3655 -11.6001 -3.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2295 -9.5842 -1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9551 -11.9614 -1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5416 -7.3556 -1.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6400 -6.7721 -0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0565 -6.3437 -2.6383 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5445 -5.1826 -1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8646 -5.0221 -2.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 -0.9412 -3.3567 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7519 -0.3904 -4.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 -0.8189 -3.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 -0.1656 -2.0193 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0598 1.3384 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1361 1.9023 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 1.7009 0.2329 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2086 2.7089 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 2.3306 4.0020 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7503 1.4971 5.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 1.6975 8.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 0.2448 7.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 1.2894 7.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 2.4725 7.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 1.0223 7.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0753 2.6172 6.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5972 4.0259 7.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 3.5547 6.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1009 4.5928 5.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 5.4105 5.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3089 6.7855 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 9.1560 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8651 10.5959 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6989 10.5551 3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 11.4204 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 8.9764 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4469 9.6923 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2750 7.6615 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4615 6.4719 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5350 6.2840 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3793 4.7535 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 3.4328 4.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1927 5.0166 3.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 4.1524 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 3.5807 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2055 1.1561 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 1.3682 3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0040 0.0267 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 0.5344 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 0.2790 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 -1.0695 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 -0.3961 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2403 -0.5499 -2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7278 0.4568 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5643 1.0496 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 -2.3466 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9509 -2.1431 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 -3.7804 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -2.4992 -3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4564 -2.8412 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 -4.9956 -3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7253 -3.8639 -6.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2582 -5.4010 -7.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2178 -6.4420 -6.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9001 -4.9134 -6.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 -6.8262 -4.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 -7.2043 -2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 -9.4322 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -10.6727 -4.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 -10.2913 -4.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3557 -12.3569 -3.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8616 -8.4659 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2527 -12.0376 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7581 -7.5325 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9218 -7.4158 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 -5.9969 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2728 -4.9105 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 -3.8181 -4.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8125 -4.8512 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -0.8232 -5.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 0.6947 -4.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8172 -0.6200 -4.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 -1.4549 -4.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 0.2020 -3.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 -1.1192 -2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4305 -0.6069 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 1.9138 -2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 1.5045 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 2.9677 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9967 1.4177 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1162 2.7314 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 2.4954 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 3.7299 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4524 2.2999 4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 0.4847 5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6778 1.3664 4.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
40 41 1 0
2 3 1 1
28 27 1 0
6 7 1 6
65 23 1 0
25 26 2 0
26 27 1 0
29 28 1 0
32 33 1 0
59 60 1 6
35 57 1 0
23 24 1 1
33 34 1 0
57 40 1 0
59 61 1 0
40 38 1 0
29 30 1 6
32 31 1 0
65 66 1 6
33 59 1 0
25 23 1 0
59 62 1 0
29 31 1 0
29 62 1 0
38 37 1 0
25 67 1 0
23 22 1 0
22 21 1 0
21 6 1 0
67 6 1 0
37 36 1 0
36 35 1 0
62 63 1 0
63 64 1 0
62134 1 1
45 46 1 0
28100 1 1
67142 1 1
42 55 1 0
57 58 1 0
55 53 1 0
38 39 1 0
53 47 1 0
49 48 1 6
47 44 1 0
49 50 2 0
44 43 1 0
49 51 2 0
43 42 1 0
49 52 1 0
7 8 2 0
47 48 1 0
7 9 1 0
53 54 1 0
55 56 1 0
64 65 1 0
28 65 1 0
67 68 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2 68 1 0
2 1 1 0
10 19 1 0
19 17 1 0
17 15 1 0
15 12 1 0
12 11 1 0
11 10 1 0
15 16 1 0
17 18 1 0
19 20 1 0
13 14 1 0
10 9 1 0
44 45 1 0
42 41 1 0
35 34 1 0
12 13 1 0
42115 1 1
47120 1 6
53122 1 1
54123 1 0
55124 1 6
56125 1 0
45117 1 0
45118 1 0
44116 1 1
46119 1 0
35109 1 1
38112 1 6
40114 1 1
57126 1 6
37110 1 0
37111 1 0
32106 1 0
32107 1 0
33108 1 1
31104 1 0
31105 1 0
63135 1 0
63136 1 0
64137 1 0
64138 1 0
26 97 1 0
27 98 1 0
27 99 1 0
60128 1 0
60129 1 0
60130 1 0
24 94 1 0
24 95 1 0
24 96 1 0
61131 1 0
61132 1 0
61133 1 0
30101 1 0
30102 1 0
30103 1 0
66139 1 0
66140 1 0
66141 1 0
22 92 1 0
22 93 1 0
21 90 1 0
21 91 1 0
5 77 1 0
5 78 1 0
4 75 1 0
4 76 1 0
68143 1 0
68144 1 0
1 69 1 0
1 70 1 0
1 71 1 0
3 72 1 0
3 73 1 0
3 74 1 0
58127 1 0
39113 1 0
52121 1 0
10 79 1 1
15 84 1 6
16 85 1 0
17 86 1 1
18 87 1 0
19 88 1 6
20 89 1 0
13 81 1 0
13 82 1 0
12 80 1 1
14 83 1 0
M END
3D SDF for NP0039837 (3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+)
Mrv1652306212100093D
144151 0 0 0 0 999 V2000
1.1258 1.2883 7.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9411 2.1090 6.5539 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4194 2.0559 6.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 3.5554 6.5474 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0480 4.4170 5.4583 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9508 3.8262 4.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9532 4.6540 3.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0923 4.3101 2.9088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 5.8682 2.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 6.8005 2.2422 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7489 8.0925 2.4223 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 9.1553 1.8327 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8526 10.4962 2.2026 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6576 11.6033 1.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 8.9653 0.3122 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2845 10.0169 -0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 7.6255 0.0087 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1877 7.4062 -1.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5179 6.4703 0.7354 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3118 5.3044 0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5147 3.9676 3.4781 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4033 3.4625 2.0356 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8574 1.9884 1.8190 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2874 1.0825 2.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 1.6509 2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0166 0.7515 2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9533 -0.0027 0.9113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6628 0.2190 0.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7012 -0.3995 -1.3811 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8561 0.1736 -2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 -1.9357 -1.2607 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6794 -2.7134 -2.5520 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2837 -2.4617 -3.1287 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1451 -3.1562 -4.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 -4.5425 -4.2614 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2047 -5.2183 -5.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 -4.9434 -6.5481 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0683 -5.5395 -6.2823 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0745 -4.6077 -6.7031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2572 -5.8888 -4.7962 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6691 -6.0609 -4.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9714 -6.9820 -3.5206 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4436 -8.1883 -4.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8196 -9.1851 -3.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1912 -10.4496 -3.9535 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3655 -11.6001 -3.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9645 -8.6709 -2.2658 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2295 -9.5842 -1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5763 -10.4870 -1.2275 S 0 0 1 0 0 6 0 0 0 0 0 0
-8.3197 -10.1688 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1762 -10.4254 -2.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9551 -11.9614 -1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5416 -7.3556 -1.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6400 -6.7721 -0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0565 -6.3437 -2.6383 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5445 -5.1826 -1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6949 -4.7424 -3.9407 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8646 -5.0221 -2.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 -0.9412 -3.3567 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7519 -0.3904 -4.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 -0.8189 -3.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 -0.1656 -2.0193 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0598 1.3384 -2.0447 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1361 1.9023 -0.6232 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1456 1.7009 0.2329 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2086 2.7089 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 2.3306 4.0020 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7503 1.4971 5.1508 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2298 1.6975 8.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 0.2448 7.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 1.2894 7.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 2.4725 7.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 1.0223 7.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0753 2.6172 6.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5972 4.0259 7.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 3.5547 6.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1009 4.5928 5.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 5.4105 5.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3089 6.7855 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 9.1560 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8651 10.5959 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6989 10.5551 3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 11.4204 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 8.9764 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4469 9.6923 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2750 7.6615 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4615 6.4719 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5350 6.2840 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3793 4.7535 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 3.4328 4.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1927 5.0166 3.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 4.1524 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 3.5807 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2055 1.1561 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 1.3682 3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0040 0.0267 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 0.5344 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 0.2790 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 -1.0695 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 -0.3961 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2403 -0.5499 -2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7278 0.4568 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5643 1.0496 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 -2.3466 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9509 -2.1431 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 -3.7804 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -2.4992 -3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4564 -2.8412 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 -4.9956 -3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7253 -3.8639 -6.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2582 -5.4010 -7.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2178 -6.4420 -6.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9001 -4.9134 -6.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 -6.8262 -4.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 -7.2043 -2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 -9.4322 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -10.6727 -4.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 -10.2913 -4.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3557 -12.3569 -3.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8616 -8.4659 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2527 -12.0376 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7581 -7.5325 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9218 -7.4158 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 -5.9969 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2728 -4.9105 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 -3.8181 -4.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8125 -4.8512 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -0.8232 -5.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 0.6947 -4.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8172 -0.6200 -4.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 -1.4549 -4.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 0.2020 -3.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 -1.1192 -2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4305 -0.6069 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 1.9138 -2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 1.5045 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 2.9677 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9967 1.4177 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1162 2.7314 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 2.4954 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 3.7299 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4524 2.2999 4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 0.4847 5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6778 1.3664 4.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
40 41 1 0 0 0 0
2 3 1 1 0 0 0
28 27 1 0 0 0 0
6 7 1 6 0 0 0
65 23 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
29 28 1 0 0 0 0
32 33 1 0 0 0 0
59 60 1 6 0 0 0
35 57 1 0 0 0 0
23 24 1 1 0 0 0
33 34 1 0 0 0 0
57 40 1 0 0 0 0
59 61 1 0 0 0 0
40 38 1 0 0 0 0
29 30 1 6 0 0 0
32 31 1 0 0 0 0
65 66 1 6 0 0 0
33 59 1 0 0 0 0
25 23 1 0 0 0 0
59 62 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
38 37 1 0 0 0 0
25 67 1 0 0 0 0
23 22 1 0 0 0 0
22 21 1 0 0 0 0
21 6 1 0 0 0 0
67 6 1 0 0 0 0
37 36 1 0 0 0 0
36 35 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
62134 1 1 0 0 0
45 46 1 0 0 0 0
28100 1 1 0 0 0
67142 1 1 0 0 0
42 55 1 0 0 0 0
57 58 1 0 0 0 0
55 53 1 0 0 0 0
38 39 1 0 0 0 0
53 47 1 0 0 0 0
49 48 1 6 0 0 0
47 44 1 0 0 0 0
49 50 2 0 0 0 0
44 43 1 0 0 0 0
49 51 2 0 0 0 0
43 42 1 0 0 0 0
49 52 1 0 0 0 0
7 8 2 0 0 0 0
47 48 1 0 0 0 0
7 9 1 0 0 0 0
53 54 1 0 0 0 0
55 56 1 0 0 0 0
64 65 1 0 0 0 0
28 65 1 0 0 0 0
67 68 1 0 0 0 0
6 5 1 0 0 0 0
5 4 1 0 0 0 0
4 2 1 0 0 0 0
2 68 1 0 0 0 0
2 1 1 0 0 0 0
10 19 1 0 0 0 0
19 17 1 0 0 0 0
17 15 1 0 0 0 0
15 12 1 0 0 0 0
12 11 1 0 0 0 0
11 10 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
19 20 1 0 0 0 0
13 14 1 0 0 0 0
10 9 1 0 0 0 0
44 45 1 0 0 0 0
42 41 1 0 0 0 0
35 34 1 0 0 0 0
12 13 1 0 0 0 0
42115 1 1 0 0 0
47120 1 6 0 0 0
53122 1 1 0 0 0
54123 1 0 0 0 0
55124 1 6 0 0 0
56125 1 0 0 0 0
45117 1 0 0 0 0
45118 1 0 0 0 0
44116 1 1 0 0 0
46119 1 0 0 0 0
35109 1 1 0 0 0
38112 1 6 0 0 0
40114 1 1 0 0 0
57126 1 6 0 0 0
37110 1 0 0 0 0
37111 1 0 0 0 0
32106 1 0 0 0 0
32107 1 0 0 0 0
33108 1 1 0 0 0
31104 1 0 0 0 0
31105 1 0 0 0 0
63135 1 0 0 0 0
63136 1 0 0 0 0
64137 1 0 0 0 0
64138 1 0 0 0 0
26 97 1 0 0 0 0
27 98 1 0 0 0 0
27 99 1 0 0 0 0
60128 1 0 0 0 0
60129 1 0 0 0 0
60130 1 0 0 0 0
24 94 1 0 0 0 0
24 95 1 0 0 0 0
24 96 1 0 0 0 0
61131 1 0 0 0 0
61132 1 0 0 0 0
61133 1 0 0 0 0
30101 1 0 0 0 0
30102 1 0 0 0 0
30103 1 0 0 0 0
66139 1 0 0 0 0
66140 1 0 0 0 0
66141 1 0 0 0 0
22 92 1 0 0 0 0
22 93 1 0 0 0 0
21 90 1 0 0 0 0
21 91 1 0 0 0 0
5 77 1 0 0 0 0
5 78 1 0 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
68143 1 0 0 0 0
68144 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
3 72 1 0 0 0 0
3 73 1 0 0 0 0
3 74 1 0 0 0 0
58127 1 0 0 0 0
39113 1 0 0 0 0
52121 1 0 0 0 0
10 79 1 1 0 0 0
15 84 1 6 0 0 0
16 85 1 0 0 0 0
17 86 1 1 0 0 0
18 87 1 0 0 0 0
19 88 1 6 0 0 0
20 89 1 0 0 0 0
13 81 1 0 0 0 0
13 82 1 0 0 0 0
12 80 1 1 0 0 0
14 83 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039837
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[S](=O)(=O)O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H76O20S/c1-42(2)14-16-47(41(57)66-40-33(54)31(52)30(51)25(19-48)62-40)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)64-38-35(56)36(24(50)21-61-38)65-39-34(55)32(53)37(26(20-49)63-39)67-68(58,59)60/h8,23-40,48-56H,9-21H2,1-7H3,(H,58,59,60)/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1
> <INCHI_KEY>
PLEYRQGPKJSCBN-WGQFTFIGSA-N
> <FORMULA>
C47H76O20S
> <MOLECULAR_WEIGHT>
993.17
> <EXACT_MASS>
992.465066021
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
104.82281867228268
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
> <ALOGPS_LOGP>
1.43
> <JCHEM_LOGP>
-0.392373614894997
> <ALOGPS_LOGS>
-3.51
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.780452527529839
> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0157260421777403
> <JCHEM_PKA_STRONGEST_BASIC>
-3.533448902824614
> <JCHEM_POLAR_SURFACE_AREA>
318.12
> <JCHEM_REFRACTIVITY>
234.91160000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.09e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039837 (3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
1.1258 1.2883 7.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9411 2.1090 6.5539 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4194 2.0559 6.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4160 3.5554 6.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 4.4170 5.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9508 3.8262 4.0286 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9532 4.6540 3.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0923 4.3101 2.9088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 5.8682 2.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 6.8005 2.2422 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7489 8.0925 2.4223 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5018 9.1553 1.8327 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8526 10.4962 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6576 11.6033 1.8115 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 8.9653 0.3122 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2845 10.0169 -0.3247 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 7.6255 0.0087 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1877 7.4062 -1.4116 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5179 6.4703 0.7354 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3118 5.3044 0.4525 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5147 3.9676 3.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4033 3.4625 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 1.9884 1.8190 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2874 1.0825 2.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1138 1.6509 2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0166 0.7515 2.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9533 -0.0027 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6628 0.2190 0.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7012 -0.3995 -1.3811 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8561 0.1736 -2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9274 -1.9357 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 -2.7134 -2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 -2.4617 -3.1287 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1451 -3.1562 -4.3745 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1874 -4.5425 -4.2614 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2047 -5.2183 -5.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6840 -4.9434 -6.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 -5.5395 -6.2823 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0745 -4.6077 -6.7031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2572 -5.8888 -4.7962 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6691 -6.0609 -4.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9714 -6.9820 -3.5206 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4436 -8.1883 -4.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8196 -9.1851 -3.1601 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1912 -10.4496 -3.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3655 -11.6001 -3.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9645 -8.6709 -2.2658 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2295 -9.5842 -1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5763 -10.4870 -1.2275 S 0 0 1 0 0 6 0 0 0 0 0 0
-8.3197 -10.1688 -0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1762 -10.4254 -2.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9551 -11.9614 -1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5416 -7.3556 -1.6023 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6400 -6.7721 -0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0565 -6.3437 -2.6383 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5445 -5.1826 -1.9535 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6949 -4.7424 -3.9407 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8646 -5.0221 -2.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 -0.9412 -3.3567 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7519 -0.3904 -4.5799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 -0.8189 -3.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2830 -0.1656 -2.0193 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0598 1.3384 -2.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1361 1.9023 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 1.7009 0.2329 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2086 2.7089 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3665 2.3306 4.0020 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7503 1.4971 5.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2298 1.6975 8.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 0.2448 7.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0587 1.2894 7.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 2.4725 7.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 1.0223 7.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0753 2.6172 6.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5972 4.0259 7.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3269 3.5547 6.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1009 4.5928 5.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 5.4105 5.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3089 6.7855 2.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5218 9.1560 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8651 10.5959 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6989 10.5551 3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 11.4204 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5376 8.9764 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4469 9.6923 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2750 7.6615 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4615 6.4719 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5350 6.2840 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3793 4.7535 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1991 3.4328 4.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1927 5.0166 3.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9784 4.1524 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6376 3.5807 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2055 1.1561 1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 1.3682 3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0040 0.0267 2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 0.5344 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8450 0.2790 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0553 -1.0695 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 -0.3961 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2403 -0.5499 -2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7278 0.4568 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5643 1.0496 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 -2.3466 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9509 -2.1431 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8057 -3.7804 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 -2.4992 -3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4564 -2.8412 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4193 -4.9956 -3.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7253 -3.8639 -6.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2582 -5.4010 -7.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2178 -6.4420 -6.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9001 -4.9134 -6.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 -6.8262 -4.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 -7.2043 -2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 -9.4322 -2.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -10.6727 -4.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 -10.2913 -4.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3557 -12.3569 -3.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8616 -8.4659 -2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2527 -12.0376 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7581 -7.5325 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9218 -7.4158 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 -5.9969 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2728 -4.9105 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 -3.8181 -4.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8125 -4.8512 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -0.8232 -5.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 0.6947 -4.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8172 -0.6200 -4.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 -1.4549 -4.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 0.2020 -3.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1510 -1.1192 -2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4305 -0.6069 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 1.9138 -2.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0402 1.5045 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3914 2.9677 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9967 1.4177 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1162 2.7314 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 2.4954 -1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8188 3.7299 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4524 2.2999 4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 0.4847 5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6778 1.3664 4.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
40 41 1 0
2 3 1 1
28 27 1 0
6 7 1 6
65 23 1 0
25 26 2 0
26 27 1 0
29 28 1 0
32 33 1 0
59 60 1 6
35 57 1 0
23 24 1 1
33 34 1 0
57 40 1 0
59 61 1 0
40 38 1 0
29 30 1 6
32 31 1 0
65 66 1 6
33 59 1 0
25 23 1 0
59 62 1 0
29 31 1 0
29 62 1 0
38 37 1 0
25 67 1 0
23 22 1 0
22 21 1 0
21 6 1 0
67 6 1 0
37 36 1 0
36 35 1 0
62 63 1 0
63 64 1 0
62134 1 1
45 46 1 0
28100 1 1
67142 1 1
42 55 1 0
57 58 1 0
55 53 1 0
38 39 1 0
53 47 1 0
49 48 1 6
47 44 1 0
49 50 2 0
44 43 1 0
49 51 2 0
43 42 1 0
49 52 1 0
7 8 2 0
47 48 1 0
7 9 1 0
53 54 1 0
55 56 1 0
64 65 1 0
28 65 1 0
67 68 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2 68 1 0
2 1 1 0
10 19 1 0
19 17 1 0
17 15 1 0
15 12 1 0
12 11 1 0
11 10 1 0
15 16 1 0
17 18 1 0
19 20 1 0
13 14 1 0
10 9 1 0
44 45 1 0
42 41 1 0
35 34 1 0
12 13 1 0
42115 1 1
47120 1 6
53122 1 1
54123 1 0
55124 1 6
56125 1 0
45117 1 0
45118 1 0
44116 1 1
46119 1 0
35109 1 1
38112 1 6
40114 1 1
57126 1 6
37110 1 0
37111 1 0
32106 1 0
32107 1 0
33108 1 1
31104 1 0
31105 1 0
63135 1 0
63136 1 0
64137 1 0
64138 1 0
26 97 1 0
27 98 1 0
27 99 1 0
60128 1 0
60129 1 0
60130 1 0
24 94 1 0
24 95 1 0
24 96 1 0
61131 1 0
61132 1 0
61133 1 0
30101 1 0
30102 1 0
30103 1 0
66139 1 0
66140 1 0
66141 1 0
22 92 1 0
22 93 1 0
21 90 1 0
21 91 1 0
5 77 1 0
5 78 1 0
4 75 1 0
4 76 1 0
68143 1 0
68144 1 0
1 69 1 0
1 70 1 0
1 71 1 0
3 72 1 0
3 73 1 0
3 74 1 0
58127 1 0
39113 1 0
52121 1 0
10 79 1 1
15 84 1 6
16 85 1 0
17 86 1 1
18 87 1 0
19 88 1 6
20 89 1 0
13 81 1 0
13 82 1 0
12 80 1 1
14 83 1 0
M END
PDB for NP0039837 (3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 1.126 1.288 7.573 0.00 0.00 C+0 HETATM 2 C UNK 0 1.941 2.109 6.554 0.00 0.00 C+0 HETATM 3 C UNK 0 3.419 2.056 6.984 0.00 0.00 C+0 HETATM 4 C UNK 0 1.416 3.555 6.547 0.00 0.00 C+0 HETATM 5 C UNK 0 2.048 4.417 5.458 0.00 0.00 C+0 HETATM 6 C UNK 0 1.951 3.826 4.029 0.00 0.00 C+0 HETATM 7 C UNK 0 2.953 4.654 3.200 0.00 0.00 C+0 HETATM 8 O UNK 0 4.092 4.310 2.909 0.00 0.00 O+0 HETATM 9 O UNK 0 2.446 5.868 2.871 0.00 0.00 O+0 HETATM 10 C UNK 0 3.346 6.801 2.242 0.00 0.00 C+0 HETATM 11 O UNK 0 2.749 8.092 2.422 0.00 0.00 O+0 HETATM 12 C UNK 0 3.502 9.155 1.833 0.00 0.00 C+0 HETATM 13 C UNK 0 2.853 10.496 2.203 0.00 0.00 C+0 HETATM 14 O UNK 0 3.658 11.603 1.812 0.00 0.00 O+0 HETATM 15 C UNK 0 3.550 8.965 0.312 0.00 0.00 C+0 HETATM 16 O UNK 0 4.285 10.017 -0.325 0.00 0.00 O+0 HETATM 17 C UNK 0 4.212 7.625 0.009 0.00 0.00 C+0 HETATM 18 O UNK 0 4.188 7.406 -1.412 0.00 0.00 O+0 HETATM 19 C UNK 0 3.518 6.470 0.735 0.00 0.00 C+0 HETATM 20 O UNK 0 4.312 5.304 0.453 0.00 0.00 O+0 HETATM 21 C UNK 0 0.515 3.968 3.478 0.00 0.00 C+0 HETATM 22 C UNK 0 0.403 3.462 2.036 0.00 0.00 C+0 HETATM 23 C UNK 0 0.857 1.988 1.819 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.287 1.083 2.370 0.00 0.00 C+0 HETATM 25 C UNK 0 2.114 1.651 2.648 0.00 0.00 C+0 HETATM 26 C UNK 0 3.017 0.752 2.207 0.00 0.00 C+0 HETATM 27 C UNK 0 2.953 -0.003 0.911 0.00 0.00 C+0 HETATM 28 C UNK 0 1.663 0.219 0.089 0.00 0.00 C+0 HETATM 29 C UNK 0 1.701 -0.400 -1.381 0.00 0.00 C+0 HETATM 30 C UNK 0 2.856 0.174 -2.242 0.00 0.00 C+0 HETATM 31 C UNK 0 1.927 -1.936 -1.261 0.00 0.00 C+0 HETATM 32 C UNK 0 1.679 -2.713 -2.552 0.00 0.00 C+0 HETATM 33 C UNK 0 0.284 -2.462 -3.129 0.00 0.00 C+0 HETATM 34 O UNK 0 0.145 -3.156 -4.375 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.187 -4.543 -4.261 0.00 0.00 C+0 HETATM 36 O UNK 0 0.205 -5.218 -5.467 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.684 -4.943 -6.548 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.068 -5.540 -6.282 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.075 -4.608 -6.703 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.257 -5.889 -4.796 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.669 -6.061 -4.572 0.00 0.00 O+0 HETATM 42 C UNK 0 -3.971 -6.982 -3.521 0.00 0.00 C+0 HETATM 43 O UNK 0 -4.444 -8.188 -4.119 0.00 0.00 O+0 HETATM 44 C UNK 0 -4.820 -9.185 -3.160 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.191 -10.450 -3.954 0.00 0.00 C+0 HETATM 46 O UNK 0 -5.365 -11.600 -3.119 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.965 -8.671 -2.266 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.229 -9.584 -1.211 0.00 0.00 O+0 HETATM 49 S UNK 0 -7.576 -10.487 -1.228 0.00 0.00 S+0 HETATM 50 O UNK 0 -8.320 -10.169 -0.032 0.00 0.00 O+0 HETATM 51 O UNK 0 -8.176 -10.425 -2.541 0.00 0.00 O+0 HETATM 52 O UNK 0 -6.955 -11.961 -1.069 0.00 0.00 O+0 HETATM 53 C UNK 0 -5.542 -7.356 -1.602 0.00 0.00 C+0 HETATM 54 O UNK 0 -6.640 -6.772 -0.883 0.00 0.00 O+0 HETATM 55 C UNK 0 -5.056 -6.344 -2.638 0.00 0.00 C+0 HETATM 56 O UNK 0 -4.545 -5.183 -1.954 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.695 -4.742 -3.941 0.00 0.00 C+0 HETATM 58 O UNK 0 -1.865 -5.022 -2.539 0.00 0.00 O+0 HETATM 59 C UNK 0 -0.010 -0.941 -3.357 0.00 0.00 C+0 HETATM 60 C UNK 0 0.752 -0.390 -4.580 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.520 -0.819 -3.711 0.00 0.00 C+0 HETATM 62 C UNK 0 0.283 -0.166 -2.019 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.060 1.338 -2.045 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.136 1.902 -0.623 0.00 0.00 C+0 HETATM 65 C UNK 0 1.146 1.701 0.233 0.00 0.00 C+0 HETATM 66 C UNK 0 2.209 2.709 -0.303 0.00 0.00 C+0 HETATM 67 C UNK 0 2.366 2.331 4.002 0.00 0.00 C+0 HETATM 68 C UNK 0 1.750 1.497 5.151 0.00 0.00 C+0 HETATM 69 H UNK 0 1.230 1.698 8.584 0.00 0.00 H+0 HETATM 70 H UNK 0 1.460 0.245 7.598 0.00 0.00 H+0 HETATM 71 H UNK 0 0.059 1.289 7.323 0.00 0.00 H+0 HETATM 72 H UNK 0 3.549 2.473 7.989 0.00 0.00 H+0 HETATM 73 H UNK 0 3.783 1.022 7.005 0.00 0.00 H+0 HETATM 74 H UNK 0 4.075 2.617 6.313 0.00 0.00 H+0 HETATM 75 H UNK 0 1.597 4.026 7.522 0.00 0.00 H+0 HETATM 76 H UNK 0 0.327 3.555 6.411 0.00 0.00 H+0 HETATM 77 H UNK 0 3.101 4.593 5.716 0.00 0.00 H+0 HETATM 78 H UNK 0 1.580 5.410 5.483 0.00 0.00 H+0 HETATM 79 H UNK 0 4.309 6.785 2.769 0.00 0.00 H+0 HETATM 80 H UNK 0 4.522 9.156 2.241 0.00 0.00 H+0 HETATM 81 H UNK 0 1.865 10.596 1.738 0.00 0.00 H+0 HETATM 82 H UNK 0 2.699 10.555 3.285 0.00 0.00 H+0 HETATM 83 H UNK 0 3.967 11.420 0.898 0.00 0.00 H+0 HETATM 84 H UNK 0 2.538 8.976 -0.111 0.00 0.00 H+0 HETATM 85 H UNK 0 4.447 9.692 -1.236 0.00 0.00 H+0 HETATM 86 H UNK 0 5.275 7.662 0.279 0.00 0.00 H+0 HETATM 87 H UNK 0 4.462 6.472 -1.526 0.00 0.00 H+0 HETATM 88 H UNK 0 2.535 6.284 0.286 0.00 0.00 H+0 HETATM 89 H UNK 0 4.379 4.753 1.262 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.199 3.433 4.114 0.00 0.00 H+0 HETATM 91 H UNK 0 0.193 5.017 3.501 0.00 0.00 H+0 HETATM 92 H UNK 0 0.978 4.152 1.417 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.638 3.581 1.708 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.206 1.156 1.784 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.588 1.368 3.381 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.004 0.027 2.423 0.00 0.00 H+0 HETATM 97 H UNK 0 3.896 0.534 2.812 0.00 0.00 H+0 HETATM 98 H UNK 0 3.845 0.279 0.346 0.00 0.00 H+0 HETATM 99 H UNK 0 3.055 -1.069 1.142 0.00 0.00 H+0 HETATM 100 H UNK 0 0.904 -0.396 0.592 0.00 0.00 H+0 HETATM 101 H UNK 0 3.240 -0.550 -2.965 0.00 0.00 H+0 HETATM 102 H UNK 0 3.728 0.457 -1.650 0.00 0.00 H+0 HETATM 103 H UNK 0 2.564 1.050 -2.823 0.00 0.00 H+0 HETATM 104 H UNK 0 1.262 -2.347 -0.490 0.00 0.00 H+0 HETATM 105 H UNK 0 2.951 -2.143 -0.925 0.00 0.00 H+0 HETATM 106 H UNK 0 1.806 -3.780 -2.334 0.00 0.00 H+0 HETATM 107 H UNK 0 2.445 -2.499 -3.305 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.456 -2.841 -2.413 0.00 0.00 H+0 HETATM 109 H UNK 0 0.419 -4.996 -3.471 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.725 -3.864 -6.737 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.258 -5.401 -7.448 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.218 -6.442 -6.886 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.900 -4.913 -6.275 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.728 -6.826 -4.577 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.081 -7.204 -2.919 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.951 -9.432 -2.534 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.394 -10.673 -4.673 0.00 0.00 H+0 HETATM 118 H UNK 0 -6.108 -10.291 -4.532 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.356 -12.357 -3.744 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.862 -8.466 -2.863 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.253 -12.038 -1.760 0.00 0.00 H+0 HETATM 122 H UNK 0 -4.758 -7.532 -0.854 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.922 -7.416 -0.204 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.894 -5.997 -3.256 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.273 -4.910 -1.356 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.253 -3.818 -4.131 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.813 -4.851 -2.335 0.00 0.00 H+0 HETATM 128 H UNK 0 0.369 -0.823 -5.512 0.00 0.00 H+0 HETATM 129 H UNK 0 0.639 0.695 -4.669 0.00 0.00 H+0 HETATM 130 H UNK 0 1.817 -0.620 -4.557 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.785 -1.455 -4.563 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.794 0.202 -3.993 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.151 -1.119 -2.867 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.431 -0.607 -1.303 0.00 0.00 H+0 HETATM 135 H UNK 0 0.649 1.914 -2.646 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.040 1.504 -2.501 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.391 2.968 -0.681 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.997 1.418 -0.157 0.00 0.00 H+0 HETATM 139 H UNK 0 3.116 2.731 0.305 0.00 0.00 H+0 HETATM 140 H UNK 0 2.516 2.495 -1.324 0.00 0.00 H+0 HETATM 141 H UNK 0 1.819 3.730 -0.348 0.00 0.00 H+0 HETATM 142 H UNK 0 3.452 2.300 4.172 0.00 0.00 H+0 HETATM 143 H UNK 0 2.177 0.485 5.134 0.00 0.00 H+0 HETATM 144 H UNK 0 0.678 1.366 4.986 0.00 0.00 H+0 CONECT 1 2 69 70 71 CONECT 2 3 4 68 1 CONECT 3 2 72 73 74 CONECT 4 5 2 75 76 CONECT 5 6 4 77 78 CONECT 6 7 21 67 5 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 19 11 9 79 CONECT 11 12 10 CONECT 12 15 11 13 80 CONECT 13 14 12 81 82 CONECT 14 13 83 CONECT 15 17 12 16 84 CONECT 16 15 85 CONECT 17 19 15 18 86 CONECT 18 17 87 CONECT 19 10 17 20 88 CONECT 20 19 89 CONECT 21 22 6 90 91 CONECT 22 23 21 92 93 CONECT 23 65 24 25 22 CONECT 24 23 94 95 96 CONECT 25 26 23 67 CONECT 26 25 27 97 CONECT 27 28 26 98 99 CONECT 28 27 29 100 65 CONECT 29 28 30 31 62 CONECT 30 29 101 102 103 CONECT 31 32 29 104 105 CONECT 32 33 31 106 107 CONECT 33 32 34 59 108 CONECT 34 33 35 CONECT 35 57 36 34 109 CONECT 36 37 35 CONECT 37 38 36 110 111 CONECT 38 40 37 39 112 CONECT 39 38 113 CONECT 40 41 57 38 114 CONECT 41 40 42 CONECT 42 55 43 41 115 CONECT 43 44 42 CONECT 44 47 43 45 116 CONECT 45 46 44 117 118 CONECT 46 45 119 CONECT 47 53 44 48 120 CONECT 48 49 47 CONECT 49 48 50 51 52 CONECT 50 49 CONECT 51 49 CONECT 52 49 121 CONECT 53 55 47 54 122 CONECT 54 53 123 CONECT 55 42 53 56 124 CONECT 56 55 125 CONECT 57 35 40 58 126 CONECT 58 57 127 CONECT 59 60 61 33 62 CONECT 60 59 128 129 130 CONECT 61 59 131 132 133 CONECT 62 59 29 63 134 CONECT 63 62 64 135 136 CONECT 64 63 65 137 138 CONECT 65 23 66 64 28 CONECT 66 65 139 140 141 CONECT 67 25 6 142 68 CONECT 68 67 2 143 144 CONECT 69 1 CONECT 70 1 CONECT 71 1 CONECT 72 3 CONECT 73 3 CONECT 74 3 CONECT 75 4 CONECT 76 4 CONECT 77 5 CONECT 78 5 CONECT 79 10 CONECT 80 12 CONECT 81 13 CONECT 82 13 CONECT 83 14 CONECT 84 15 CONECT 85 16 CONECT 86 17 CONECT 87 18 CONECT 88 19 CONECT 89 20 CONECT 90 21 CONECT 91 21 CONECT 92 22 CONECT 93 22 CONECT 94 24 CONECT 95 24 CONECT 96 24 CONECT 97 26 CONECT 98 27 CONECT 99 27 CONECT 100 28 CONECT 101 30 CONECT 102 30 CONECT 103 30 CONECT 104 31 CONECT 105 31 CONECT 106 32 CONECT 107 32 CONECT 108 33 CONECT 109 35 CONECT 110 37 CONECT 111 37 CONECT 112 38 CONECT 113 39 CONECT 114 40 CONECT 115 42 CONECT 116 44 CONECT 117 45 CONECT 118 45 CONECT 119 46 CONECT 120 47 CONECT 121 52 CONECT 122 53 CONECT 123 54 CONECT 124 55 CONECT 125 56 CONECT 126 57 CONECT 127 58 CONECT 128 60 CONECT 129 60 CONECT 130 60 CONECT 131 61 CONECT 132 61 CONECT 133 61 CONECT 134 62 CONECT 135 63 CONECT 136 63 CONECT 137 64 CONECT 138 64 CONECT 139 66 CONECT 140 66 CONECT 141 66 CONECT 142 67 CONECT 143 68 CONECT 144 68 MASTER 0 0 0 0 0 0 0 0 144 0 302 0 END 3D PDB for NP0039837 (3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+)SMILES for NP0039837 (3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[S](=O)(=O)O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0039837 (3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+)InChI=1S/C47H76O20S/c1-42(2)14-16-47(41(57)66-40-33(54)31(52)30(51)25(19-48)62-40)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)64-38-35(56)36(24(50)21-61-38)65-39-34(55)32(53)37(26(20-49)63-39)67-68(58,59)60/h8,23-40,48-56H,9-21H2,1-7H3,(H,58,59,60)/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1 Structure for NP0039837 (3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+)
3D Structure for NP0039837 (3-[(O-(4-O-sulfo-beta-D-glucopyranosyl)-(1-3)-alpha-L-arabinopyranosyl)ox+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H76O20S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 993.1700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 992.46507 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | [(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(2R,3S,4R,5R,6S)-6-{[(2S,3R,4S,5S)-2-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]7([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[S](=O)(=O)O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]7([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H76O20S/c1-42(2)14-16-47(41(57)66-40-33(54)31(52)30(51)25(19-48)62-40)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)64-38-35(56)36(24(50)21-61-38)65-39-34(55)32(53)37(26(20-49)63-39)67-68(58,59)60/h8,23-40,48-56H,9-21H2,1-7H3,(H,58,59,60)/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33+,34+,35+,36-,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PLEYRQGPKJSCBN-WGQFTFIGSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 50905263 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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