Showing NP-Card for 3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+ (NP0030021)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:29:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:57:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030021 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+ is found in Lysimachia davurica. 3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+ was first documented in 2006 (Liang, B., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030021 (3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+)
Mrv1652306192123293D
140148 0 0 0 0 999 V2000
1.5262 3.8659 9.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.9298 8.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8205 3.6584 8.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6537 1.6269 9.6940 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4435 0.5584 8.9395 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9413 0.2973 7.5147 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5997 -0.4276 7.4577 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9697 -0.0111 6.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8437 0.9146 5.5310 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9838 1.9317 4.7637 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2270 1.3625 3.5619 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1277 0.5731 2.5858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4295 0.1849 1.2038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8392 -0.6757 1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0081 1.4929 0.4809 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4212 1.3026 -0.9755 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6523 0.6212 -1.8240 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0874 0.4041 -3.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7932 1.0482 -4.1912 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6032 2.4679 -4.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 2.8829 -4.3443 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5397 2.0747 -5.3937 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2978 1.0316 -4.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6518 1.3963 -4.4779 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7202 2.5600 -3.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0707 2.9265 -3.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0606 4.2378 -2.5453 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3694 4.7728 -2.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7595 1.8034 -2.5492 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1201 2.1364 -2.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7138 0.5072 -3.3584 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2675 -0.5560 -2.5679 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 0.1848 -3.7612 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2820 -0.9810 -4.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5267 1.4243 -6.3314 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2029 0.7422 -7.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 0.4420 -5.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5269 0.2202 -6.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7105 -1.1625 -6.7256 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9933 -1.9273 -5.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 -3.3255 -5.8525 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3429 -4.1013 -4.5355 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6041 -3.8580 -3.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 -3.5198 -6.7999 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5301 -4.8964 -7.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 -2.6945 -8.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3244 -2.8034 -8.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -1.2356 -7.7145 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6059 -0.5036 -8.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 -0.7336 -1.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0956 -1.8525 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 -1.1712 -1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 -0.5052 0.3039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1240 -1.7364 1.0109 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8000 -1.3448 2.3299 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8901 -0.5855 3.3398 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8849 -1.6459 3.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 0.0808 4.5455 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8809 1.0369 3.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 -1.0063 5.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9679 -0.5308 6.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0649 -0.8435 7.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 1.5533 6.7040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8449 2.5982 7.5204 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9350 4.1176 10.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 4.8029 9.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 3.3998 9.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 3.9122 9.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6893 4.5929 8.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 3.0574 8.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 1.2194 9.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1578 1.8361 10.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 0.8691 8.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 -0.3751 9.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 -1.5189 7.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 -0.1499 8.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2234 2.3603 5.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6079 2.7667 4.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 0.7502 3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 2.2112 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9024 1.2873 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5909 -0.5170 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6351 -1.7469 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 1.9583 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 2.2208 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 2.2925 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3713 0.7632 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 1.3078 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 0.8718 -4.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7101 3.9288 -4.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2535 2.8698 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 2.7188 -5.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 1.5761 -5.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6238 3.1096 -4.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 4.0921 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4499 4.9877 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 4.0238 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2498 1.6483 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5214 1.2963 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3579 0.5838 -4.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0344 -1.3774 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 -0.0776 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 -1.0454 -4.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0813 2.2032 -6.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 0.4485 -8.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -0.5071 -5.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 -1.5232 -7.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -3.6973 -6.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 -3.7956 -3.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 -5.1798 -4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 -4.4400 -4.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 -3.1944 -6.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 -4.8978 -7.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 -3.1088 -8.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 -2.1252 -9.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 -0.7855 -7.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 0.4199 -8.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 -1.5714 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 -2.1062 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 -2.7739 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 -1.2171 -3.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 -0.4708 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7413 -2.1696 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 0.2224 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3783 -2.5185 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9009 -2.1953 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6624 -0.7376 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 -2.2491 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 -1.2127 4.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 -2.3812 4.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 -2.2490 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5330 0.5408 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 1.3876 4.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4704 1.9270 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4631 -1.3061 4.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9865 -1.9188 5.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 2.0479 6.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7546 3.5190 6.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 2.2435 7.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
12 11 1 0 0 0 0
56 58 1 0 0 0 0
9 10 1 0 0 0 0
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13 12 1 0 0 0 0
24 23 1 0 0 0 0
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43112 1 0 0 0 0
M END
3D MOL for NP0030021 (3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+)
RDKit 3D
140148 0 0 0 0 0 0 0 0999 V2000
1.5262 3.8659 9.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.9298 8.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8205 3.6584 8.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6537 1.6269 9.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4435 0.5584 8.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9413 0.2973 7.5147 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5997 -0.4276 7.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 -0.0111 6.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8437 0.9146 5.5310 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9838 1.9317 4.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2270 1.3625 3.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 0.5731 2.5858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4295 0.1849 1.2038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8392 -0.6757 1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0081 1.4929 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4212 1.3026 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6523 0.6212 -1.8240 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0874 0.4041 -3.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7932 1.0482 -4.1912 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6032 2.4679 -4.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 2.8829 -4.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 2.0747 -5.3937 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2978 1.0316 -4.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6518 1.3963 -4.4779 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7202 2.5600 -3.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0707 2.9265 -3.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0606 4.2378 -2.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3694 4.7728 -2.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7595 1.8034 -2.5492 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1201 2.1364 -2.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7138 0.5072 -3.3584 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2675 -0.5560 -2.5679 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 0.1848 -3.7612 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2820 -0.9810 -4.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5267 1.4243 -6.3314 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2029 0.7422 -7.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 0.4420 -5.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5269 0.2202 -6.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7105 -1.1625 -6.7256 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9933 -1.9273 -5.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 -3.3255 -5.8525 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3429 -4.1013 -4.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6041 -3.8580 -3.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 -3.5198 -6.7999 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5301 -4.8964 -7.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 -2.6945 -8.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3244 -2.8034 -8.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -1.2356 -7.7145 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6059 -0.5036 -8.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 -0.7336 -1.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0956 -1.8525 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 -1.1712 -1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 -0.5052 0.3039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1240 -1.7364 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 -1.3448 2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 -0.5855 3.3398 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8849 -1.6459 3.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 0.0808 4.5455 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8809 1.0369 3.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 -1.0063 5.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 -0.5308 6.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0649 -0.8435 7.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 1.5533 6.7040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8449 2.5982 7.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9350 4.1176 10.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 4.8029 9.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 3.3998 9.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 3.9122 9.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6893 4.5929 8.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 3.0574 8.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 1.2194 9.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1578 1.8361 10.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 0.8691 8.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 -0.3751 9.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 -1.5189 7.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 -0.1499 8.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2234 2.3603 5.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6079 2.7667 4.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 0.7502 3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 2.2112 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9024 1.2873 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5909 -0.5170 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -0.4360 2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 -1.7469 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 1.9583 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 2.2208 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 2.2925 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3713 0.7632 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 1.3078 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 0.8718 -4.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7101 3.9288 -4.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2535 2.8698 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 2.7188 -5.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 1.5761 -5.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6238 3.1096 -4.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 4.0921 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4499 4.9877 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 4.0238 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2498 1.6483 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5214 1.2963 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3579 0.5838 -4.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0344 -1.3774 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 -0.0776 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 -1.0454 -4.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0813 2.2032 -6.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 0.4485 -8.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -0.5071 -5.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 -1.5232 -7.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -3.6973 -6.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 -3.7956 -3.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 -5.1798 -4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 -4.4400 -4.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 -3.1944 -6.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 -4.8978 -7.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 -3.1088 -8.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 -2.1252 -9.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 -0.7855 -7.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 0.4199 -8.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 -1.5714 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 -2.1062 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 -2.7739 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 -1.2171 -3.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 -0.4708 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7413 -2.1696 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 0.2224 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3783 -2.5185 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9009 -2.1953 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6624 -0.7376 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 -2.2491 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 -1.2127 4.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 -2.3812 4.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 -2.2490 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5330 0.5408 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 1.3876 4.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4704 1.9270 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4631 -1.3061 4.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9865 -1.9188 5.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 2.0479 6.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7546 3.5190 6.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 2.2435 7.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
12 11 1 0
56 58 1 0
9 10 1 0
10 11 1 0
13 12 1 0
24 23 1 0
50 51 1 1
9 58 1 0
19 37 1 0
37 35 1 0
35 22 1 0
9 63 1 0
58 60 1 0
60 61 1 0
6 61 1 6
22 21 1 0
63 6 1 0
21 20 1 0
20 19 1 0
22 23 1 0
35 36 1 0
37 38 1 0
63 64 1 0
6 5 1 0
5 4 1 0
4 2 1 0
2 64 1 0
16 17 1 0
58 59 1 6
33 34 1 0
6 7 1 0
2 1 1 1
17 18 1 0
50 52 1 0
27 28 1 0
13 14 1 1
16 15 1 0
56 57 1 1
17 50 1 0
2 3 1 0
50 53 1 0
9 8 1 1
7 8 1 0
13 15 1 0
13 53 1 0
31 33 1 0
33 24 1 0
24 25 1 0
53 54 1 0
54 55 1 0
55 56 1 0
12 56 1 0
25 26 1 0
39 48 1 0
48 46 1 0
46 44 1 0
44 41 1 0
41 40 1 0
40 39 1 0
44 45 1 0
46 47 1 0
48 49 1 0
26 29 1 0
42 43 1 0
29 31 1 0
61 62 2 0
31 32 1 0
29 30 1 0
26 27 1 0
19 18 1 0
41 42 1 0
39 38 1 0
32102 1 0
31101 1 6
30100 1 0
29 99 1 1
24 94 1 6
33103 1 1
34104 1 0
27 96 1 0
27 97 1 0
26 95 1 6
28 98 1 0
19 90 1 1
22 93 1 6
35105 1 6
36106 1 0
37107 1 1
21 91 1 0
21 92 1 0
16 87 1 0
16 88 1 0
17 89 1 6
15 85 1 0
15 86 1 0
53125 1 6
54126 1 0
54127 1 0
55128 1 0
55129 1 0
10 77 1 0
10 78 1 0
11 79 1 0
11 80 1 0
12 81 1 6
51119 1 0
51120 1 0
51121 1 0
60136 1 0
60137 1 0
63138 1 6
5 73 1 0
5 74 1 0
4 71 1 0
4 72 1 0
64139 1 0
64140 1 0
59133 1 0
59134 1 0
59135 1 0
7 75 1 0
7 76 1 0
1 65 1 0
1 66 1 0
1 67 1 0
52122 1 0
52123 1 0
52124 1 0
14 82 1 0
14 83 1 0
14 84 1 0
57130 1 0
57131 1 0
57132 1 0
3 68 1 0
3 69 1 0
3 70 1 0
39108 1 6
44113 1 1
45114 1 0
46115 1 6
47116 1 0
48117 1 1
49118 1 0
42110 1 0
42111 1 0
41109 1 6
43112 1 0
M END
3D SDF for NP0030021 (3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+)
Mrv1652306192123293D
140148 0 0 0 0 999 V2000
1.5262 3.8659 9.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.9298 8.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8205 3.6584 8.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6537 1.6269 9.6940 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4435 0.5584 8.9395 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9413 0.2973 7.5147 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5997 -0.4276 7.4577 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9697 -0.0111 6.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8437 0.9146 5.5310 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9838 1.9317 4.7637 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2270 1.3625 3.5619 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1277 0.5731 2.5858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4295 0.1849 1.2038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8392 -0.6757 1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0081 1.4929 0.4809 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4212 1.3026 -0.9755 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6523 0.6212 -1.8240 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0874 0.4041 -3.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7932 1.0482 -4.1912 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6032 2.4679 -4.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 2.8829 -4.3443 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5397 2.0747 -5.3937 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2978 1.0316 -4.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6518 1.3963 -4.4779 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7202 2.5600 -3.6565 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0707 2.9265 -3.3429 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0606 4.2378 -2.5453 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3694 4.7728 -2.3825 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7595 1.8034 -2.5492 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1201 2.1364 -2.2511 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7138 0.5072 -3.3584 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2675 -0.5560 -2.5679 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 0.1848 -3.7612 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2820 -0.9810 -4.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5267 1.4243 -6.3314 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2029 0.7422 -7.4026 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 0.4420 -5.5582 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5269 0.2202 -6.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7105 -1.1625 -6.7256 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9933 -1.9273 -5.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1757 -3.3255 -5.8525 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3429 -4.1013 -4.5355 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6041 -3.8580 -3.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 -3.5198 -6.7999 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5301 -4.8964 -7.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 -2.6945 -8.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3244 -2.8034 -8.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -1.2356 -7.7145 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6059 -0.5036 -8.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 -0.7336 -1.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0956 -1.8525 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 -1.1712 -1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 -0.5052 0.3039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1240 -1.7364 1.0109 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8000 -1.3448 2.3299 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8901 -0.5855 3.3398 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8849 -1.6459 3.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 0.0808 4.5455 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8809 1.0369 3.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 -1.0063 5.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9679 -0.5308 6.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0649 -0.8435 7.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 1.5533 6.7040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8449 2.5982 7.5204 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9350 4.1176 10.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 4.8029 9.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 3.3998 9.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 3.9122 9.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6893 4.5929 8.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 3.0574 8.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 1.2194 9.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1578 1.8361 10.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 0.8691 8.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 -0.3751 9.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 -1.5189 7.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 -0.1499 8.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2234 2.3603 5.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6079 2.7667 4.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 0.7502 3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 2.2112 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9024 1.2873 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5909 -0.5170 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3529 -0.4360 2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 -1.7469 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 1.9583 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 2.2208 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 2.2925 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3713 0.7632 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 1.3078 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 0.8718 -4.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7101 3.9288 -4.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2535 2.8698 -3.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 2.7188 -5.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1572 1.5761 -5.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6238 3.1096 -4.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 4.0921 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4499 4.9877 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9561 4.0238 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2498 1.6483 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5214 1.2963 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3579 0.5838 -4.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0344 -1.3774 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 -0.0776 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 -1.0454 -4.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0813 2.2032 -6.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 0.4485 -8.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -0.5071 -5.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 -1.5232 -7.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -3.6973 -6.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 -3.7956 -3.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 -5.1798 -4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 -4.4400 -4.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 -3.1944 -6.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 -4.8978 -7.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 -3.1088 -8.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2096 -2.1252 -9.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7883 -0.7855 -7.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 0.4199 -8.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 -1.5714 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0042 -2.1062 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3795 -2.7739 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 -1.2171 -3.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2290 -0.4708 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7413 -2.1696 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 0.2224 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3783 -2.5185 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9009 -2.1953 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6624 -0.7376 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2090 -2.2491 2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0500 -1.2127 4.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 -2.3812 4.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 -2.2490 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5330 0.5408 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 1.3876 4.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4704 1.9270 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4631 -1.3061 4.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9865 -1.9188 5.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 2.0479 6.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7546 3.5190 6.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 2.2435 7.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
12 11 1 0 0 0 0
56 58 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
13 12 1 0 0 0 0
24 23 1 0 0 0 0
50 51 1 1 0 0 0
9 58 1 0 0 0 0
19 37 1 0 0 0 0
37 35 1 0 0 0 0
35 22 1 0 0 0 0
9 63 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
6 61 1 6 0 0 0
22 21 1 0 0 0 0
63 6 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
22 23 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
63 64 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 64 1 0 0 0 0
16 17 1 0 0 0 0
58 59 1 6 0 0 0
33 34 1 0 0 0 0
6 7 1 0 0 0 0
2 1 1 1 0 0 0
17 18 1 0 0 0 0
50 52 1 0 0 0 0
27 28 1 0 0 0 0
13 14 1 1 0 0 0
16 15 1 0 0 0 0
56 57 1 1 0 0 0
17 50 1 0 0 0 0
2 3 1 0 0 0 0
50 53 1 0 0 0 0
9 8 1 1 0 0 0
7 8 1 0 0 0 0
13 15 1 0 0 0 0
13 53 1 0 0 0 0
31 33 1 0 0 0 0
33 24 1 0 0 0 0
24 25 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
12 56 1 0 0 0 0
25 26 1 0 0 0 0
39 48 1 0 0 0 0
48 46 1 0 0 0 0
46 44 1 0 0 0 0
44 41 1 0 0 0 0
41 40 1 0 0 0 0
40 39 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
48 49 1 0 0 0 0
26 29 1 0 0 0 0
42 43 1 0 0 0 0
29 31 1 0 0 0 0
61 62 2 0 0 0 0
31 32 1 0 0 0 0
29 30 1 0 0 0 0
26 27 1 0 0 0 0
19 18 1 0 0 0 0
41 42 1 0 0 0 0
39 38 1 0 0 0 0
32102 1 0 0 0 0
31101 1 6 0 0 0
30100 1 0 0 0 0
29 99 1 1 0 0 0
24 94 1 6 0 0 0
33103 1 1 0 0 0
34104 1 0 0 0 0
27 96 1 0 0 0 0
27 97 1 0 0 0 0
26 95 1 6 0 0 0
28 98 1 0 0 0 0
19 90 1 1 0 0 0
22 93 1 6 0 0 0
35105 1 6 0 0 0
36106 1 0 0 0 0
37107 1 1 0 0 0
21 91 1 0 0 0 0
21 92 1 0 0 0 0
16 87 1 0 0 0 0
16 88 1 0 0 0 0
17 89 1 6 0 0 0
15 85 1 0 0 0 0
15 86 1 0 0 0 0
53125 1 6 0 0 0
54126 1 0 0 0 0
54127 1 0 0 0 0
55128 1 0 0 0 0
55129 1 0 0 0 0
10 77 1 0 0 0 0
10 78 1 0 0 0 0
11 79 1 0 0 0 0
11 80 1 0 0 0 0
12 81 1 6 0 0 0
51119 1 0 0 0 0
51120 1 0 0 0 0
51121 1 0 0 0 0
60136 1 0 0 0 0
60137 1 0 0 0 0
63138 1 6 0 0 0
5 73 1 0 0 0 0
5 74 1 0 0 0 0
4 71 1 0 0 0 0
4 72 1 0 0 0 0
64139 1 0 0 0 0
64140 1 0 0 0 0
59133 1 0 0 0 0
59134 1 0 0 0 0
59135 1 0 0 0 0
7 75 1 0 0 0 0
7 76 1 0 0 0 0
1 65 1 0 0 0 0
1 66 1 0 0 0 0
1 67 1 0 0 0 0
52122 1 0 0 0 0
52123 1 0 0 0 0
52124 1 0 0 0 0
14 82 1 0 0 0 0
14 83 1 0 0 0 0
14 84 1 0 0 0 0
57130 1 0 0 0 0
57131 1 0 0 0 0
57132 1 0 0 0 0
3 68 1 0 0 0 0
3 69 1 0 0 0 0
3 70 1 0 0 0 0
39108 1 6 0 0 0
44113 1 1 0 0 0
45114 1 0 0 0 0
46115 1 6 0 0 0
47116 1 0 0 0 0
48117 1 1 0 0 0
49118 1 0 0 0 0
42110 1 0 0 0 0
42111 1 0 0 0 0
41109 1 6 0 0 0
43112 1 0 0 0 0
M END
> <DATABASE_ID>
NP0030021
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]46OC([H])([H])[C@]7(C(=O)C([H])([H])[C@@]54C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]67[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H76O17/c1-41(2)14-15-46-21-59-47(27(46)16-41)13-9-26-43(5)11-10-29(42(3,4)25(43)8-12-44(26,6)45(47,7)17-28(46)50)63-40-37(64-39-36(57)34(55)31(52)23(19-49)61-39)32(53)24(20-58-40)62-38-35(56)33(54)30(51)22(18-48)60-38/h22-27,29-40,48-49,51-57H,8-21H2,1-7H3/t22-,23-,24+,25+,26-,27+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,43+,44-,45+,46-,47+/m1/s1
> <INCHI_KEY>
XTYJROYNRUEJHM-VIKXHQEJSA-N
> <FORMULA>
C47H76O17
> <MOLECULAR_WEIGHT>
913.108
> <EXACT_MASS>
912.508250987
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
140
> <JCHEM_AVERAGE_POLARIZABILITY>
98.39887072697583
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,4S,5R,8R,10S,13R,14R,17S,18S)-10-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-2-one
> <ALOGPS_LOGP>
1.83
> <JCHEM_LOGP>
1.258851340000004
> <ALOGPS_LOGS>
-3.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.3582754835701
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.873923173185982
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835766873387
> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994
> <JCHEM_REFRACTIVITY>
222.74360000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.74e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5R,8R,10S,13R,14R,17S,18S)-10-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-2-one
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030021 (3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+)
RDKit 3D
140148 0 0 0 0 0 0 0 0999 V2000
1.5262 3.8659 9.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.9298 8.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8205 3.6584 8.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6537 1.6269 9.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4435 0.5584 8.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9413 0.2973 7.5147 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5997 -0.4276 7.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 -0.0111 6.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8437 0.9146 5.5310 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9838 1.9317 4.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2270 1.3625 3.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1277 0.5731 2.5858 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4295 0.1849 1.2038 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.6523 0.6212 -1.8240 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.2785 0.1848 -3.7612 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.1757 -3.3255 -5.8525 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3429 -4.1013 -4.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6041 -3.8580 -3.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3691 -3.5198 -6.7999 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5301 -4.8964 -7.1489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 -2.6945 -8.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3244 -2.8034 -8.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -1.2356 -7.7145 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6059 -0.5036 -8.9182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1358 -0.7336 -1.2077 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0956 -1.8525 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 -1.1712 -1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 -0.5052 0.3039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1240 -1.7364 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8000 -1.3448 2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 -0.5855 3.3398 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8849 -1.6459 3.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7774 0.0808 4.5455 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8809 1.0369 3.9695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 -1.0063 5.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9679 -0.5308 6.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0649 -0.8435 7.1908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 1.5533 6.7040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8449 2.5982 7.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9350 4.1176 10.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 4.8029 9.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 3.3998 9.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2579 3.9122 9.6865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6893 4.5929 8.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 3.0574 8.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6698 1.2194 9.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1578 1.8361 10.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4957 0.8691 8.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 -0.3751 9.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6874 -1.5189 7.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9229 -0.1499 8.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2234 2.3603 5.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6079 2.7667 4.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6004 0.7502 3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 2.2112 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9024 1.2873 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8500 1.9583 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8138 2.2208 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 2.2925 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3713 0.7632 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 1.3078 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 0.8718 -4.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2224 2.7188 -5.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6238 3.1096 -4.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 4.0921 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9561 4.0238 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2498 1.6483 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5214 1.2963 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3579 0.5838 -4.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0344 -1.3774 -3.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 -0.0776 -2.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3676 -1.0454 -4.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0813 2.2032 -6.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 0.4485 -8.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1628 -0.5071 -5.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7924 -1.5232 -7.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -3.6973 -6.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 -3.7956 -3.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 -5.1798 -4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 -4.4400 -4.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3022 -3.1944 -6.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1720 -4.8978 -7.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3332 -3.1088 -8.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7883 -0.7855 -7.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 0.4199 -8.6282 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3490 0.2224 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3783 -2.5185 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9009 -2.1953 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6624 -0.7376 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0500 -1.2127 4.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 -2.3812 4.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5330 0.5408 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5670 1.3876 4.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4704 1.9270 3.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4631 -1.3061 4.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9865 -1.9188 5.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 2.0479 6.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7546 3.5190 6.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8188 2.2435 7.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
12 11 1 0
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63 6 1 0
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63 64 1 0
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4 2 1 0
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16 17 1 0
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33 34 1 0
6 7 1 0
2 1 1 1
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39 38 1 0
32102 1 0
31101 1 6
30100 1 0
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33103 1 1
34104 1 0
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19 90 1 1
22 93 1 6
35105 1 6
36106 1 0
37107 1 1
21 91 1 0
21 92 1 0
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17 89 1 6
15 85 1 0
15 86 1 0
53125 1 6
54126 1 0
54127 1 0
55128 1 0
55129 1 0
10 77 1 0
10 78 1 0
11 79 1 0
11 80 1 0
12 81 1 6
51119 1 0
51120 1 0
51121 1 0
60136 1 0
60137 1 0
63138 1 6
5 73 1 0
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4 71 1 0
4 72 1 0
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64140 1 0
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59135 1 0
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57132 1 0
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44113 1 1
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46115 1 6
47116 1 0
48117 1 1
49118 1 0
42110 1 0
42111 1 0
41109 1 6
43112 1 0
M END
PDB for NP0030021 (3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 1.526 3.866 9.663 0.00 0.00 C+0 HETATM 2 C UNK 0 2.475 2.930 8.890 0.00 0.00 C+0 HETATM 3 C UNK 0 3.821 3.658 8.714 0.00 0.00 C+0 HETATM 4 C UNK 0 2.654 1.627 9.694 0.00 0.00 C+0 HETATM 5 C UNK 0 3.443 0.558 8.940 0.00 0.00 C+0 HETATM 6 C UNK 0 2.941 0.297 7.515 0.00 0.00 C+0 HETATM 7 C UNK 0 1.600 -0.428 7.458 0.00 0.00 C+0 HETATM 8 O UNK 0 0.970 -0.011 6.226 0.00 0.00 O+0 HETATM 9 C UNK 0 1.844 0.915 5.531 0.00 0.00 C+0 HETATM 10 C UNK 0 0.984 1.932 4.764 0.00 0.00 C+0 HETATM 11 C UNK 0 0.227 1.363 3.562 0.00 0.00 C+0 HETATM 12 C UNK 0 1.128 0.573 2.586 0.00 0.00 C+0 HETATM 13 C UNK 0 0.430 0.185 1.204 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.839 -0.676 1.416 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.008 1.493 0.481 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.421 1.303 -0.976 0.00 0.00 C+0 HETATM 17 C UNK 0 0.652 0.621 -1.824 0.00 0.00 C+0 HETATM 18 O UNK 0 0.087 0.404 -3.126 0.00 0.00 O+0 HETATM 19 C UNK 0 0.793 1.048 -4.191 0.00 0.00 C+0 HETATM 20 O UNK 0 0.603 2.468 -4.172 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.762 2.883 -4.344 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.540 2.075 -5.394 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.298 1.032 -4.757 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.652 1.396 -4.478 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.720 2.560 -3.656 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.071 2.926 -3.343 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.061 4.238 -2.545 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.369 4.773 -2.382 0.00 0.00 O+0 HETATM 29 C UNK 0 -5.760 1.803 -2.549 0.00 0.00 C+0 HETATM 30 O UNK 0 -7.120 2.136 -2.251 0.00 0.00 O+0 HETATM 31 C UNK 0 -5.714 0.507 -3.358 0.00 0.00 C+0 HETATM 32 O UNK 0 -6.268 -0.556 -2.568 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.279 0.185 -3.761 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.282 -0.981 -4.600 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.527 1.424 -6.331 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.203 0.742 -7.403 0.00 0.00 O+0 HETATM 37 C UNK 0 0.367 0.442 -5.558 0.00 0.00 C+0 HETATM 38 O UNK 0 1.527 0.220 -6.400 0.00 0.00 O+0 HETATM 39 C UNK 0 1.710 -1.163 -6.726 0.00 0.00 C+0 HETATM 40 O UNK 0 1.993 -1.927 -5.561 0.00 0.00 O+0 HETATM 41 C UNK 0 2.176 -3.325 -5.853 0.00 0.00 C+0 HETATM 42 C UNK 0 2.343 -4.101 -4.535 0.00 0.00 C+0 HETATM 43 O UNK 0 3.604 -3.858 -3.914 0.00 0.00 O+0 HETATM 44 C UNK 0 3.369 -3.520 -6.800 0.00 0.00 C+0 HETATM 45 O UNK 0 3.530 -4.896 -7.149 0.00 0.00 O+0 HETATM 46 C UNK 0 3.157 -2.695 -8.071 0.00 0.00 C+0 HETATM 47 O UNK 0 4.324 -2.803 -8.900 0.00 0.00 O+0 HETATM 48 C UNK 0 2.887 -1.236 -7.715 0.00 0.00 C+0 HETATM 49 O UNK 0 2.606 -0.504 -8.918 0.00 0.00 O+0 HETATM 50 C UNK 0 1.136 -0.734 -1.208 0.00 0.00 C+0 HETATM 51 C UNK 0 0.096 -1.853 -1.424 0.00 0.00 C+0 HETATM 52 C UNK 0 2.401 -1.171 -1.994 0.00 0.00 C+0 HETATM 53 C UNK 0 1.521 -0.505 0.304 0.00 0.00 C+0 HETATM 54 C UNK 0 2.124 -1.736 1.011 0.00 0.00 C+0 HETATM 55 C UNK 0 2.800 -1.345 2.330 0.00 0.00 C+0 HETATM 56 C UNK 0 1.890 -0.586 3.340 0.00 0.00 C+0 HETATM 57 C UNK 0 0.885 -1.646 3.889 0.00 0.00 C+0 HETATM 58 C UNK 0 2.777 0.081 4.545 0.00 0.00 C+0 HETATM 59 C UNK 0 3.881 1.037 3.970 0.00 0.00 C+0 HETATM 60 C UNK 0 3.559 -1.006 5.342 0.00 0.00 C+0 HETATM 61 C UNK 0 3.968 -0.531 6.727 0.00 0.00 C+0 HETATM 62 O UNK 0 5.065 -0.844 7.191 0.00 0.00 O+0 HETATM 63 C UNK 0 2.641 1.553 6.704 0.00 0.00 C+0 HETATM 64 C UNK 0 1.845 2.598 7.520 0.00 0.00 C+0 HETATM 65 H UNK 0 1.935 4.118 10.648 0.00 0.00 H+0 HETATM 66 H UNK 0 1.365 4.803 9.118 0.00 0.00 H+0 HETATM 67 H UNK 0 0.547 3.400 9.819 0.00 0.00 H+0 HETATM 68 H UNK 0 4.258 3.912 9.687 0.00 0.00 H+0 HETATM 69 H UNK 0 3.689 4.593 8.157 0.00 0.00 H+0 HETATM 70 H UNK 0 4.557 3.057 8.173 0.00 0.00 H+0 HETATM 71 H UNK 0 1.670 1.219 9.959 0.00 0.00 H+0 HETATM 72 H UNK 0 3.158 1.836 10.646 0.00 0.00 H+0 HETATM 73 H UNK 0 4.496 0.869 8.915 0.00 0.00 H+0 HETATM 74 H UNK 0 3.426 -0.375 9.517 0.00 0.00 H+0 HETATM 75 H UNK 0 1.687 -1.519 7.458 0.00 0.00 H+0 HETATM 76 H UNK 0 0.923 -0.150 8.271 0.00 0.00 H+0 HETATM 77 H UNK 0 0.223 2.360 5.428 0.00 0.00 H+0 HETATM 78 H UNK 0 1.608 2.767 4.424 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.600 0.750 3.930 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.238 2.211 3.050 0.00 0.00 H+0 HETATM 81 H UNK 0 1.902 1.287 2.277 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.591 -0.517 0.639 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.353 -0.436 2.350 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.635 -1.747 1.418 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.850 1.958 1.007 0.00 0.00 H+0 HETATM 86 H UNK 0 0.814 2.221 0.507 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.633 2.293 -1.394 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.371 0.763 -1.056 0.00 0.00 H+0 HETATM 89 H UNK 0 1.509 1.308 -1.886 0.00 0.00 H+0 HETATM 90 H UNK 0 1.867 0.872 -4.061 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.710 3.929 -4.666 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.254 2.870 -3.371 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.222 2.719 -5.961 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.157 1.576 -5.436 0.00 0.00 H+0 HETATM 95 H UNK 0 -5.624 3.110 -4.274 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.612 4.092 -1.556 0.00 0.00 H+0 HETATM 97 H UNK 0 -4.450 4.988 -3.060 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.956 4.024 -2.140 0.00 0.00 H+0 HETATM 99 H UNK 0 -5.250 1.648 -1.590 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.521 1.296 -1.941 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.358 0.584 -4.243 0.00 0.00 H+0 HETATM 102 H UNK 0 -6.034 -1.377 -3.048 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.692 -0.078 -2.872 0.00 0.00 H+0 HETATM 104 H UNK 0 -3.368 -1.045 -4.945 0.00 0.00 H+0 HETATM 105 H UNK 0 0.081 2.203 -6.810 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.511 0.449 -8.021 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.163 -0.507 -5.402 0.00 0.00 H+0 HETATM 108 H UNK 0 0.792 -1.523 -7.209 0.00 0.00 H+0 HETATM 109 H UNK 0 1.255 -3.697 -6.322 0.00 0.00 H+0 HETATM 110 H UNK 0 1.571 -3.796 -3.823 0.00 0.00 H+0 HETATM 111 H UNK 0 2.247 -5.180 -4.699 0.00 0.00 H+0 HETATM 112 H UNK 0 4.251 -4.440 -4.352 0.00 0.00 H+0 HETATM 113 H UNK 0 4.302 -3.194 -6.324 0.00 0.00 H+0 HETATM 114 H UNK 0 4.172 -4.898 -7.889 0.00 0.00 H+0 HETATM 115 H UNK 0 2.333 -3.109 -8.665 0.00 0.00 H+0 HETATM 116 H UNK 0 4.210 -2.125 -9.597 0.00 0.00 H+0 HETATM 117 H UNK 0 3.788 -0.786 -7.279 0.00 0.00 H+0 HETATM 118 H UNK 0 2.468 0.420 -8.628 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.904 -1.571 -1.093 0.00 0.00 H+0 HETATM 120 H UNK 0 0.004 -2.106 -2.487 0.00 0.00 H+0 HETATM 121 H UNK 0 0.380 -2.774 -0.906 0.00 0.00 H+0 HETATM 122 H UNK 0 2.206 -1.217 -3.068 0.00 0.00 H+0 HETATM 123 H UNK 0 3.229 -0.471 -1.839 0.00 0.00 H+0 HETATM 124 H UNK 0 2.741 -2.170 -1.704 0.00 0.00 H+0 HETATM 125 H UNK 0 2.349 0.222 0.254 0.00 0.00 H+0 HETATM 126 H UNK 0 1.378 -2.519 1.171 0.00 0.00 H+0 HETATM 127 H UNK 0 2.901 -2.195 0.392 0.00 0.00 H+0 HETATM 128 H UNK 0 3.662 -0.738 2.047 0.00 0.00 H+0 HETATM 129 H UNK 0 3.209 -2.249 2.798 0.00 0.00 H+0 HETATM 130 H UNK 0 0.050 -1.213 4.440 0.00 0.00 H+0 HETATM 131 H UNK 0 1.359 -2.381 4.540 0.00 0.00 H+0 HETATM 132 H UNK 0 0.440 -2.249 3.098 0.00 0.00 H+0 HETATM 133 H UNK 0 4.533 0.541 3.248 0.00 0.00 H+0 HETATM 134 H UNK 0 4.567 1.388 4.746 0.00 0.00 H+0 HETATM 135 H UNK 0 3.470 1.927 3.489 0.00 0.00 H+0 HETATM 136 H UNK 0 4.463 -1.306 4.799 0.00 0.00 H+0 HETATM 137 H UNK 0 2.986 -1.919 5.509 0.00 0.00 H+0 HETATM 138 H UNK 0 3.551 2.048 6.359 0.00 0.00 H+0 HETATM 139 H UNK 0 1.755 3.519 6.929 0.00 0.00 H+0 HETATM 140 H UNK 0 0.819 2.244 7.684 0.00 0.00 H+0 CONECT 1 2 65 66 67 CONECT 2 4 64 1 3 CONECT 3 2 68 69 70 CONECT 4 5 2 71 72 CONECT 5 6 4 73 74 CONECT 6 61 63 5 7 CONECT 7 6 8 75 76 CONECT 8 9 7 CONECT 9 10 58 63 8 CONECT 10 9 11 77 78 CONECT 11 12 10 79 80 CONECT 12 11 13 56 81 CONECT 13 12 14 15 53 CONECT 14 13 82 83 84 CONECT 15 16 13 85 86 CONECT 16 17 15 87 88 CONECT 17 16 18 50 89 CONECT 18 17 19 CONECT 19 37 20 18 90 CONECT 20 21 19 CONECT 21 22 20 91 92 CONECT 22 35 21 23 93 CONECT 23 24 22 CONECT 24 23 33 25 94 CONECT 25 24 26 CONECT 26 25 29 27 95 CONECT 27 28 26 96 97 CONECT 28 27 98 CONECT 29 26 31 30 99 CONECT 30 29 100 CONECT 31 33 29 32 101 CONECT 32 31 102 CONECT 33 34 31 24 103 CONECT 34 33 104 CONECT 35 37 22 36 105 CONECT 36 35 106 CONECT 37 19 35 38 107 CONECT 38 37 39 CONECT 39 48 40 38 108 CONECT 40 41 39 CONECT 41 44 40 42 109 CONECT 42 43 41 110 111 CONECT 43 42 112 CONECT 44 46 41 45 113 CONECT 45 44 114 CONECT 46 48 44 47 115 CONECT 47 46 116 CONECT 48 39 46 49 117 CONECT 49 48 118 CONECT 50 51 52 17 53 CONECT 51 50 119 120 121 CONECT 52 50 122 123 124 CONECT 53 50 13 54 125 CONECT 54 53 55 126 127 CONECT 55 54 56 128 129 CONECT 56 58 57 55 12 CONECT 57 56 130 131 132 CONECT 58 56 9 60 59 CONECT 59 58 133 134 135 CONECT 60 58 61 136 137 CONECT 61 60 6 62 CONECT 62 61 CONECT 63 9 6 64 138 CONECT 64 63 2 139 140 CONECT 65 1 CONECT 66 1 CONECT 67 1 CONECT 68 3 CONECT 69 3 CONECT 70 3 CONECT 71 4 CONECT 72 4 CONECT 73 5 CONECT 74 5 CONECT 75 7 CONECT 76 7 CONECT 77 10 CONECT 78 10 CONECT 79 11 CONECT 80 11 CONECT 81 12 CONECT 82 14 CONECT 83 14 CONECT 84 14 CONECT 85 15 CONECT 86 15 CONECT 87 16 CONECT 88 16 CONECT 89 17 CONECT 90 19 CONECT 91 21 CONECT 92 21 CONECT 93 22 CONECT 94 24 CONECT 95 26 CONECT 96 27 CONECT 97 27 CONECT 98 28 CONECT 99 29 CONECT 100 30 CONECT 101 31 CONECT 102 32 CONECT 103 33 CONECT 104 34 CONECT 105 35 CONECT 106 36 CONECT 107 37 CONECT 108 39 CONECT 109 41 CONECT 110 42 CONECT 111 42 CONECT 112 43 CONECT 113 44 CONECT 114 45 CONECT 115 46 CONECT 116 47 CONECT 117 48 CONECT 118 49 CONECT 119 51 CONECT 120 51 CONECT 121 51 CONECT 122 52 CONECT 123 52 CONECT 124 52 CONECT 125 53 CONECT 126 54 CONECT 127 54 CONECT 128 55 CONECT 129 55 CONECT 130 57 CONECT 131 57 CONECT 132 57 CONECT 133 59 CONECT 134 59 CONECT 135 59 CONECT 136 60 CONECT 137 60 CONECT 138 63 CONECT 139 64 CONECT 140 64 MASTER 0 0 0 0 0 0 0 0 140 0 296 0 END 3D PDB for NP0030021 (3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+)SMILES for NP0030021 (3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]46OC([H])([H])[C@]7(C(=O)C([H])([H])[C@@]54C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]67[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0030021 (3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+)InChI=1S/C47H76O17/c1-41(2)14-15-46-21-59-47(27(46)16-41)13-9-26-43(5)11-10-29(42(3,4)25(43)8-12-44(26,6)45(47,7)17-28(46)50)63-40-37(64-39-36(57)34(55)31(52)23(19-49)61-39)32(53)24(20-58-40)62-38-35(56)33(54)30(51)22(18-48)60-38/h22-27,29-40,48-49,51-57H,8-21H2,1-7H3/t22-,23-,24+,25+,26-,27+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,43+,44-,45+,46-,47+/m1/s1 Structure for NP0030021 (3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+)
3D Structure for NP0030021 (3-O-beta-D-glucopyranosyl-(1-2)-[beta-D-glucopyranosyl-(1-4)]-alpha-L-ara+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H76O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 913.1080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 912.50825 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1S,4S,5R,8R,10S,13R,14R,17S,18S)-10-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1S,4S,5R,8R,10S,13R,14R,17S,18S)-10-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-2-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])O[C@@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]46OC([H])([H])[C@]7(C(=O)C([H])([H])[C@@]54C([H])([H])[H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]67[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H76O17/c1-41(2)14-15-46-21-59-47(27(46)16-41)13-9-26-43(5)11-10-29(42(3,4)25(43)8-12-44(26,6)45(47,7)17-28(46)50)63-40-37(64-39-36(57)34(55)31(52)23(19-49)61-39)32(53)24(20-58-40)62-38-35(56)33(54)30(51)22(18-48)60-38/h22-27,29-40,48-49,51-57H,8-21H2,1-7H3/t22-,23-,24+,25+,26-,27+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,43+,44-,45+,46-,47+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | XTYJROYNRUEJHM-VIKXHQEJSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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