Showing NP-Card for 3beta,12beta,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy+ (NP0028343)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:15:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:55:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0028343 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3beta,12beta,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3beta,12beta,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy+ is found in Lupinus angustifolius. It was first documented in 2002 (Woldemichael, G. M., et al.). Based on a literature review very few articles have been published on 21beta,22beta,24-Trihydroxyoleana-12-ene-3beta-yl 2-O-[2-O,3-O-bis(alpha-L-rhamnopyranosyl)-beta-D-galactopyranosyl]-beta-D-glucopyranosiduronic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0028343 (3beta,12beta,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy+)
Mrv1652306192122153D
165173 0 0 0 0 999 V2000
4.4293 -6.9713 7.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 -6.7461 6.9484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7687 -5.3404 6.9032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 -5.0152 6.1987 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8649 -4.8784 4.8056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 -3.5924 4.4497 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2290 -3.7289 3.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2959 -4.6593 3.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3688 -4.0685 1.9406 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8982 -5.5345 1.8275 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9807 -6.4610 1.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 -3.1349 1.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -2.9505 2.9170 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3459 -4.1075 3.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 -4.0579 2.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4406 -5.2500 3.1507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8524 -4.9970 4.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6886 -5.4782 2.3092 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.2781 -5.8961 0.8937 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.2021 1.7066 -5.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 2.9932 -4.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 4.0740 -5.8107 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2368 4.2912 -5.2776 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0494 5.3675 -6.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4532 4.8575 -7.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3640 5.6218 -5.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 6.6798 -6.0549 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9047 7.6661 -6.8489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7998 6.5133 -6.6122 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8824 6.3133 -8.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3686 3.4148 -2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5596 -1.4420 -0.6658 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7089 -2.2386 -1.8202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -2.5711 4.1958 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8786 -1.2726 4.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 -0.1766 4.0936 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5704 0.1314 2.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 0.5013 1.9027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1126 0.7199 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3717 1.7632 2.4253 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5251 2.0762 1.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 1.5638 3.8861 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2787 2.8191 4.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6145 1.0705 4.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6570 2.1435 4.8516 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 -6.0708 6.3403 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.1717 -5.9330 8.7141 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.5778 -6.5243 8.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3004 -4.5667 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1934 -6.9895 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5536 -6.5800 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6795 -3.8855 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4013 -0.1952 -4.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7674 1.4664 -6.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 3.6799 -6.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 3.3375 -5.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2058 4.5761 -4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0174 5.6142 -7.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 3.9709 -7.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5954 4.5666 -8.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9917 6.3620 -5.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9496 4.7005 -5.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1646 5.9938 -4.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 7.0806 -5.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4855 8.5253 -6.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 7.4697 -6.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6588 6.8281 -8.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0793 3.4394 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0595 2.5652 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.5681 -2.5834 5.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 -0.4134 4.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 -0.3314 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 0.9912 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3487 1.5051 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 -0.1931 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 2.6264 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0304 2.7301 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6272 0.8583 3.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 3.2675 4.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 0.8501 5.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 2.0770 4.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4858 -6.7733 5.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0095 -5.1304 7.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2199 -6.4220 9.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 -7.2299 8.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0028343 (3beta,12beta,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy+)
RDKit 3D
165173 0 0 0 0 0 0 0 0999 V2000
4.4293 -6.9713 7.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 -6.7461 6.9484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7687 -5.3404 6.9032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 -5.0152 6.1987 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8649 -4.8784 4.8056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 -3.5924 4.4497 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2290 -3.7289 3.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2959 -4.6593 3.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3688 -4.0685 1.9406 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8982 -5.5345 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -6.4610 1.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 -3.1349 1.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -2.9505 2.9170 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3459 -4.1075 3.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 -4.0579 2.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4406 -5.2500 3.1507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8524 -4.9970 4.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6886 -5.4782 2.3092 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5219 -6.4990 2.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2781 -5.8961 0.8937 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4370 -5.5568 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 -4.8934 -1.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6193 -6.1019 0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 -5.4138 0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 -4.1123 1.0249 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6341 -3.1727 0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 -2.1377 -0.2785 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6217 -2.6726 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 -1.5685 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 -0.3667 -2.7549 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0945 -0.8423 -3.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 0.8413 -3.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4050 0.5205 -4.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2021 1.7066 -5.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 2.9932 -4.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 4.0740 -5.8107 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2368 4.2912 -5.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0494 5.3675 -6.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4532 4.8575 -7.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3640 5.6218 -5.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 6.6798 -6.0549 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9047 7.6661 -6.8489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7998 6.5133 -6.6122 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8824 6.3133 -8.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 5.3840 -5.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2911 5.1276 -6.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 5.8412 -4.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3098 4.8000 -3.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 3.3720 -3.7017 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3686 3.4148 -2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 2.2499 -3.4155 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9164 2.2718 -4.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 2.5430 -2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 1.3728 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5442 0.1205 -1.3650 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1110 -0.9678 -0.3748 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1859 -0.3394 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5596 -1.4420 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7089 -2.2386 -1.8202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -2.5711 4.1958 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8786 -1.2726 4.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 -0.1766 4.0936 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5704 0.1314 2.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 0.5013 1.9027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1126 0.7199 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3717 1.7632 2.4253 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5251 2.0762 1.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 1.5638 3.8861 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2787 2.8191 4.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6145 1.0705 4.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6570 2.1435 4.8516 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 -6.0708 6.3403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8480 -5.4266 6.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5567 -6.8389 7.6603 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1717 -5.9330 8.7141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 -7.4023 7.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9799 -8.8154 7.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5778 -6.5243 8.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1445 -6.4854 6.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 -8.0368 7.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 -7.1702 5.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2141 -4.0590 6.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0513 -3.2428 5.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 -2.7573 2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8760 -5.5400 3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -3.9177 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 -5.8158 2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 -5.6822 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5818 -6.2539 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 -2.1201 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1291 -3.1297 2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 -6.1594 3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0356 -5.0731 5.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3004 -4.5667 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4776 -6.3283 3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1934 -6.9895 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5536 -6.5800 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6795 -3.8855 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 -1.7462 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4281 -3.2030 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 -3.4379 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1109 -1.2157 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 -2.0104 -3.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0700 -0.3985 -3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8634 -0.6232 -4.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 -1.9260 -3.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 0.9597 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4013 -0.1952 -4.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 0.0412 -5.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 1.4664 -6.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 3.6799 -6.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 3.3375 -5.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2058 4.5761 -4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0174 5.6142 -7.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 3.9709 -7.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5954 4.5666 -8.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9917 6.3620 -5.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9496 4.7005 -5.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1646 5.9938 -4.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 7.0806 -5.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4855 8.5253 -6.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 7.4697 -6.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6588 6.8281 -8.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0258 4.7937 -7.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8880 6.0417 -6.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9409 4.3524 -6.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 6.7702 -4.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 6.0878 -3.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 4.7932 -4.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 5.1713 -2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0793 3.4394 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 4.3166 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0595 2.5652 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 1.5285 -4.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4949 2.0939 -5.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4556 3.2216 -4.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 3.4068 -2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 2.8259 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2948 1.1797 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 1.6981 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6498 0.4867 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2281 0.1056 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 -1.0926 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9525 0.4384 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2222 -0.5779 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9626 -2.0138 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5468 -3.1755 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 -2.5834 5.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 -0.4134 4.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 -0.3314 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 0.9912 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3487 1.5051 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 -0.1931 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 2.6264 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0304 2.7301 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6272 0.8583 3.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 3.2675 4.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 0.8501 5.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 2.0770 4.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4858 -6.7733 5.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0095 -5.1304 7.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 -7.6389 7.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2199 -6.4220 9.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 -7.2299 8.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 -9.2383 8.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
70 68 1 0
68 66 1 0
66 64 1 0
64 63 1 0
63 62 1 0
62 70 1 0
62 61 1 0
64 65 1 0
66 67 1 0
68 69 1 0
74 75 1 0
76 74 1 0
30 29 1 0
15 16 1 0
30 31 1 6
27 26 1 0
16 18 1 0
56 58 1 6
18 20 1 0
56 57 1 0
20 24 1 0
49 50 1 1
24 25 1 0
29 28 1 0
18 19 1 0
28 27 1 0
36 45 1 0
16 17 1 0
15 14 1 0
35 49 1 0
36 37 1 0
45 43 1 0
43 41 1 0
41 38 1 0
38 37 1 0
38 39 1 6
51 52 1 6
35 36 1 0
49 48 1 0
48 47 1 0
45 46 1 6
47 45 1 0
38 40 1 0
32 51 1 0
32 33 1 0
51 49 1 0
35 34 2 0
34 33 1 0
30 55 1 0
30 32 1 0
55 54 1 0
54 53 1 0
53 51 1 0
25 15 1 0
13 60 1 0
60 6 1 0
6 7 1 0
7 9 1 0
9 12 1 0
12 13 1 0
7 8 1 0
6 5 1 0
60 61 1 0
27 56 1 0
10 11 1 0
56 55 1 0
74 72 1 0
55141 1 1
72 4 1 0
58 59 1 0
4 3 1 0
36111 1 6
3 2 1 0
43 44 1 0
2 76 1 0
41 42 1 0
4 5 1 0
20 21 1 0
21 23 1 0
21 22 2 0
76 77 1 0
2 1 1 0
72 73 1 0
70 71 1 0
25 26 1 0
9 10 1 0
13 14 1 0
73161 1 0
77165 1 0
76164 1 1
4 82 1 1
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 6
72160 1 6
74162 1 6
75163 1 0
71159 1 0
70158 1 1
64150 1 6
65151 1 0
65152 1 0
65153 1 0
62149 1 1
66154 1 1
67155 1 0
68156 1 6
69157 1 0
19 95 1 0
25 98 1 6
18 94 1 6
16 92 1 1
17 93 1 0
15 91 1 6
20 96 1 1
48129 1 0
48130 1 0
47127 1 0
47128 1 0
32107 1 1
34110 1 0
33108 1 0
33109 1 0
54139 1 0
54140 1 0
53137 1 0
53138 1 0
29102 1 0
29103 1 0
31104 1 0
31105 1 0
31106 1 0
58145 1 0
58146 1 0
57142 1 0
57143 1 0
57144 1 0
50131 1 0
50132 1 0
50133 1 0
28100 1 0
28101 1 0
27 99 1 1
43122 1 6
41120 1 1
37112 1 0
37113 1 0
39114 1 0
39115 1 0
39116 1 0
52134 1 0
52135 1 0
52136 1 0
46124 1 0
46125 1 0
46126 1 0
40117 1 0
40118 1 0
40119 1 0
13 90 1 6
7 84 1 6
8 85 1 0
6 83 1 1
60148 1 1
10 87 1 0
10 88 1 0
9 86 1 6
11 89 1 0
59147 1 0
44123 1 0
42121 1 0
23 97 1 0
M END
3D SDF for NP0028343 (3beta,12beta,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy+)
Mrv1652306192122153D
165173 0 0 0 0 999 V2000
4.4293 -6.9713 7.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 -6.7461 6.9484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7687 -5.3404 6.9032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 -5.0152 6.1987 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8649 -4.8784 4.8056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 -3.5924 4.4497 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2290 -3.7289 3.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2959 -4.6593 3.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3688 -4.0685 1.9406 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8982 -5.5345 1.8275 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9807 -6.4610 1.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 -3.1349 1.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -2.9505 2.9170 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3459 -4.1075 3.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 -4.0579 2.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4406 -5.2500 3.1507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8524 -4.9970 4.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6886 -5.4782 2.3092 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5219 -6.4990 2.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2781 -5.8961 0.8937 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4370 -5.5568 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 -4.8934 -1.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6193 -6.1019 0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 -5.4138 0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 -4.1123 1.0249 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6341 -3.1727 0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 -2.1377 -0.2785 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6217 -2.6726 -1.6364 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0332 -1.5685 -2.5120 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9911 -0.3667 -2.7549 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0945 -0.8423 -3.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 0.8413 -3.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4050 0.5205 -4.6759 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2021 1.7066 -5.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 2.9932 -4.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 4.0740 -5.8107 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2368 4.2912 -5.2776 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0494 5.3675 -6.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4532 4.8575 -7.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3640 5.6218 -5.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 6.6798 -6.0549 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9047 7.6661 -6.8489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7998 6.5133 -6.6122 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8824 6.3133 -8.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 5.3840 -5.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2911 5.1276 -6.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 5.8412 -4.5155 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3098 4.8000 -3.7810 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6882 3.3720 -3.7017 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3686 3.4148 -2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 2.2499 -3.4155 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9164 2.2718 -4.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 2.5430 -2.0901 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4272 1.3728 -1.5387 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5442 0.1205 -1.3650 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1110 -0.9678 -0.3748 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1859 -0.3394 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5596 -1.4420 -0.6658 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7089 -2.2386 -1.8202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -2.5711 4.1958 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8786 -1.2726 4.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 -0.1766 4.0936 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5704 0.1314 2.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 0.5013 1.9027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1126 0.7199 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3717 1.7632 2.4253 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5251 2.0762 1.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 1.5638 3.8861 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2787 2.8191 4.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6145 1.0705 4.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6570 2.1435 4.8516 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 -6.0708 6.3403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8480 -5.4266 6.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5567 -6.8389 7.6603 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1717 -5.9330 8.7141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 -7.4023 7.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9799 -8.8154 7.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5778 -6.5243 8.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1445 -6.4854 6.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 -8.0368 7.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 -7.1702 5.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2141 -4.0590 6.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0513 -3.2428 5.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 -2.7573 2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8760 -5.5400 3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -3.9177 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 -5.8158 2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 -5.6822 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5818 -6.2539 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 -2.1201 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1291 -3.1297 2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 -6.1594 3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0356 -5.0731 5.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3004 -4.5667 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4776 -6.3283 3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1934 -6.9895 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5536 -6.5800 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6795 -3.8855 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 -1.7462 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4281 -3.2030 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 -3.4379 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1109 -1.2157 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 -2.0104 -3.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0700 -0.3985 -3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8634 -0.6232 -4.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 -1.9260 -3.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 0.9597 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4013 -0.1952 -4.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 0.0412 -5.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 1.4664 -6.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 3.6799 -6.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 3.3375 -5.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2058 4.5761 -4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0174 5.6142 -7.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 3.9709 -7.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5954 4.5666 -8.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9917 6.3620 -5.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9496 4.7005 -5.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1646 5.9938 -4.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 7.0806 -5.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4855 8.5253 -6.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 7.4697 -6.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6588 6.8281 -8.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0258 4.7937 -7.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8880 6.0417 -6.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9409 4.3524 -6.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 6.7702 -4.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 6.0878 -3.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 4.7932 -4.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 5.1713 -2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0793 3.4394 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 4.3166 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0595 2.5652 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 1.5285 -4.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4949 2.0939 -5.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2948 1.1797 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 1.6981 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6498 0.4867 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2281 0.1056 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 -1.0926 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9525 0.4384 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2222 -0.5779 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9626 -2.0138 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5468 -3.1755 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 -2.5834 5.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 -0.4134 4.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 -0.3314 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 0.9912 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3487 1.5051 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 -0.1931 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 2.6264 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0304 2.7301 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6272 0.8583 3.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 3.2675 4.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 0.8501 5.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 2.0770 4.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4858 -6.7733 5.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0095 -5.1304 7.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 -7.6389 7.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2199 -6.4220 9.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 -7.2299 8.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 -9.2383 8.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
70 68 1 0 0 0 0
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63 62 1 0 0 0 0
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64 65 1 0 0 0 0
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68 69 1 0 0 0 0
74 75 1 0 0 0 0
76 74 1 0 0 0 0
30 29 1 0 0 0 0
15 16 1 0 0 0 0
30 31 1 6 0 0 0
27 26 1 0 0 0 0
16 18 1 0 0 0 0
56 58 1 6 0 0 0
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38 40 1 0 0 0 0
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30 55 1 0 0 0 0
30 32 1 0 0 0 0
55 54 1 0 0 0 0
54 53 1 0 0 0 0
53 51 1 0 0 0 0
25 15 1 0 0 0 0
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60 6 1 0 0 0 0
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9 12 1 0 0 0 0
12 13 1 0 0 0 0
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6 5 1 0 0 0 0
60 61 1 0 0 0 0
27 56 1 0 0 0 0
10 11 1 0 0 0 0
56 55 1 0 0 0 0
74 72 1 0 0 0 0
55141 1 1 0 0 0
72 4 1 0 0 0 0
58 59 1 0 0 0 0
4 3 1 0 0 0 0
36111 1 6 0 0 0
3 2 1 0 0 0 0
43 44 1 0 0 0 0
2 76 1 0 0 0 0
41 42 1 0 0 0 0
4 5 1 0 0 0 0
20 21 1 0 0 0 0
21 23 1 0 0 0 0
21 22 2 0 0 0 0
76 77 1 0 0 0 0
2 1 1 0 0 0 0
72 73 1 0 0 0 0
70 71 1 0 0 0 0
25 26 1 0 0 0 0
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13 14 1 0 0 0 0
73161 1 0 0 0 0
77165 1 0 0 0 0
76164 1 1 0 0 0
4 82 1 1 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
2 81 1 6 0 0 0
72160 1 6 0 0 0
74162 1 6 0 0 0
75163 1 0 0 0 0
71159 1 0 0 0 0
70158 1 1 0 0 0
64150 1 6 0 0 0
65151 1 0 0 0 0
65152 1 0 0 0 0
65153 1 0 0 0 0
62149 1 1 0 0 0
66154 1 1 0 0 0
67155 1 0 0 0 0
68156 1 6 0 0 0
69157 1 0 0 0 0
19 95 1 0 0 0 0
25 98 1 6 0 0 0
18 94 1 6 0 0 0
16 92 1 1 0 0 0
17 93 1 0 0 0 0
15 91 1 6 0 0 0
20 96 1 1 0 0 0
48129 1 0 0 0 0
48130 1 0 0 0 0
47127 1 0 0 0 0
47128 1 0 0 0 0
32107 1 1 0 0 0
34110 1 0 0 0 0
33108 1 0 0 0 0
33109 1 0 0 0 0
54139 1 0 0 0 0
54140 1 0 0 0 0
53137 1 0 0 0 0
53138 1 0 0 0 0
29102 1 0 0 0 0
29103 1 0 0 0 0
31104 1 0 0 0 0
31105 1 0 0 0 0
31106 1 0 0 0 0
58145 1 0 0 0 0
58146 1 0 0 0 0
57142 1 0 0 0 0
57143 1 0 0 0 0
57144 1 0 0 0 0
50131 1 0 0 0 0
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50133 1 0 0 0 0
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11 89 1 0 0 0 0
59147 1 0 0 0 0
44123 1 0 0 0 0
42121 1 0 0 0 0
23 97 1 0 0 0 0
M END
> <DATABASE_ID>
NP0028343
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C54H88O23/c1-21-29(57)32(60)36(64)45(70-21)74-38-31(59)25(19-55)72-48(41(38)77-46-37(65)33(61)30(58)22(2)71-46)76-40-35(63)34(62)39(44(68)69)75-47(40)73-28-13-14-51(6)26(52(28,7)20-56)12-15-54(9)27(51)11-10-23-24-18-49(3,4)42(66)43(67)50(24,5)16-17-53(23,54)8/h10,21-22,24-43,45-48,55-67H,11-20H2,1-9H3,(H,68,69)/t21-,22-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,40+,41+,42-,43+,45-,46-,47+,48-,50+,51-,52+,53+,54+/m0/s1
> <INCHI_KEY>
LICVUYJOGINHJA-WSQVHCNNSA-N
> <FORMULA>
C54H88O23
> <MOLECULAR_WEIGHT>
1105.275
> <EXACT_MASS>
1104.571639094
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
165
> <JCHEM_AVERAGE_POLARIZABILITY>
115.87955172070386
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.99
> <JCHEM_LOGP>
-0.6966856476666681
> <ALOGPS_LOGS>
-3.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.91224658220944
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317895772196724
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676505495556956
> <JCHEM_POLAR_SURFACE_AREA>
374.13000000000005
> <JCHEM_REFRACTIVITY>
262.83820000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.08e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0028343 (3beta,12beta,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy+)
RDKit 3D
165173 0 0 0 0 0 0 0 0999 V2000
4.4293 -6.9713 7.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 -6.7461 6.9484 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7687 -5.3404 6.9032 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5722 -5.0152 6.1987 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8649 -4.8784 4.8056 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 -3.5924 4.4497 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2290 -3.7289 3.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2959 -4.6593 3.3668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3688 -4.0685 1.9406 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8982 -5.5345 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -6.4610 1.8845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2920 -3.1349 1.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4544 -2.9505 2.9170 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3459 -4.1075 3.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6593 -4.0579 2.5800 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4406 -5.2500 3.1507 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8524 -4.9970 4.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6886 -5.4782 2.3092 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5219 -6.4990 2.8862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2781 -5.8961 0.8937 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4370 -5.5568 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3492 -4.8934 -1.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6193 -6.1019 0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 -5.4138 0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 -4.1123 1.0249 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6341 -3.1727 0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 -2.1377 -0.2785 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6217 -2.6726 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0332 -1.5685 -2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9911 -0.3667 -2.7549 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0945 -0.8423 -3.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 0.8413 -3.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4050 0.5205 -4.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2021 1.7066 -5.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 2.9932 -4.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 4.0740 -5.8107 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2368 4.2912 -5.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0494 5.3675 -6.0278 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4532 4.8575 -7.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3640 5.6218 -5.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2275 6.6798 -6.0549 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9047 7.6661 -6.8489 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7998 6.5133 -6.6122 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8824 6.3133 -8.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0290 5.3840 -5.9320 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2911 5.1276 -6.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4577 5.8412 -4.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3098 4.8000 -3.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6882 3.3720 -3.7017 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3686 3.4148 -2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8446 2.2499 -3.4155 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9164 2.2718 -4.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 2.5430 -2.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4272 1.3728 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5442 0.1205 -1.3650 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1110 -0.9678 -0.3748 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1859 -0.3394 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5596 -1.4420 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7089 -2.2386 -1.8202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -2.5711 4.1958 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8786 -1.2726 4.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 -0.1766 4.0936 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5704 0.1314 2.7536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 0.5013 1.9027 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1126 0.7199 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3717 1.7632 2.4253 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5251 2.0762 1.6417 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 1.5638 3.8861 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2787 2.8191 4.3907 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6145 1.0705 4.7339 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6570 2.1435 4.8516 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4467 -6.0708 6.3403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8480 -5.4266 6.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5567 -6.8389 7.6603 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1717 -5.9330 8.7141 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9744 -7.4023 7.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9799 -8.8154 7.6712 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5778 -6.5243 8.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1445 -6.4854 6.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6714 -8.0368 7.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 -7.1702 5.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2141 -4.0590 6.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0513 -3.2428 5.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 -2.7573 2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8760 -5.5400 3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -3.9177 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1982 -5.8158 2.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3655 -5.6822 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5818 -6.2539 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 -2.1201 2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1291 -3.1297 2.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8271 -6.1594 3.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0356 -5.0731 5.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3004 -4.5667 2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4776 -6.3283 3.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1934 -6.9895 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5536 -6.5800 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6795 -3.8855 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1954 -1.7462 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4281 -3.2030 -2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 -3.4379 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1109 -1.2157 -2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7282 -2.0104 -3.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0700 -0.3985 -3.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8634 -0.6232 -4.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2344 -1.9260 -3.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 0.9597 -2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4013 -0.1952 -4.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0681 0.0412 -5.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7674 1.4664 -6.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9065 3.6799 -6.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 3.3375 -5.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2058 4.5761 -4.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0174 5.6142 -7.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0936 3.9709 -7.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5954 4.5666 -8.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9917 6.3620 -5.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9496 4.7005 -5.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1646 5.9938 -4.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 7.0806 -5.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4855 8.5253 -6.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 7.4697 -6.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6588 6.8281 -8.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0258 4.7937 -7.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8880 6.0417 -6.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9409 4.3524 -6.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0387 6.7702 -4.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 6.0878 -3.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2884 4.7932 -4.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 5.1713 -2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0793 3.4394 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9848 4.3166 -2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0595 2.5652 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 1.5285 -4.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4949 2.0939 -5.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4556 3.2216 -4.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 3.4068 -2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9154 2.8259 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2948 1.1797 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 1.6981 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6498 0.4867 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2281 0.1056 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4379 -1.0926 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9525 0.4384 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2222 -0.5779 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9626 -2.0138 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5468 -3.1755 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 -2.5834 5.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0600 -0.4134 4.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 -0.3314 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8969 0.9912 -0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3487 1.5051 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 -0.1931 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 2.6264 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0304 2.7301 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6272 0.8583 3.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 3.2675 4.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 0.8501 5.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0484 2.0770 4.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4858 -6.7733 5.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0095 -5.1304 7.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1929 -7.6389 7.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2199 -6.4220 9.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2692 -7.2299 8.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 -9.2383 8.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
70 68 1 0
68 66 1 0
66 64 1 0
64 63 1 0
63 62 1 0
62 70 1 0
62 61 1 0
64 65 1 0
66 67 1 0
68 69 1 0
74 75 1 0
76 74 1 0
30 29 1 0
15 16 1 0
30 31 1 6
27 26 1 0
16 18 1 0
56 58 1 6
18 20 1 0
56 57 1 0
20 24 1 0
49 50 1 1
24 25 1 0
29 28 1 0
18 19 1 0
28 27 1 0
36 45 1 0
16 17 1 0
15 14 1 0
35 49 1 0
36 37 1 0
45 43 1 0
43 41 1 0
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38 37 1 0
38 39 1 6
51 52 1 6
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12 13 1 0
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6 5 1 0
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27 56 1 0
10 11 1 0
56 55 1 0
74 72 1 0
55141 1 1
72 4 1 0
58 59 1 0
4 3 1 0
36111 1 6
3 2 1 0
43 44 1 0
2 76 1 0
41 42 1 0
4 5 1 0
20 21 1 0
21 23 1 0
21 22 2 0
76 77 1 0
2 1 1 0
72 73 1 0
70 71 1 0
25 26 1 0
9 10 1 0
13 14 1 0
73161 1 0
77165 1 0
76164 1 1
4 82 1 1
1 78 1 0
1 79 1 0
1 80 1 0
2 81 1 6
72160 1 6
74162 1 6
75163 1 0
71159 1 0
70158 1 1
64150 1 6
65151 1 0
65152 1 0
65153 1 0
62149 1 1
66154 1 1
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68156 1 6
69157 1 0
19 95 1 0
25 98 1 6
18 94 1 6
16 92 1 1
17 93 1 0
15 91 1 6
20 96 1 1
48129 1 0
48130 1 0
47127 1 0
47128 1 0
32107 1 1
34110 1 0
33108 1 0
33109 1 0
54139 1 0
54140 1 0
53137 1 0
53138 1 0
29102 1 0
29103 1 0
31104 1 0
31105 1 0
31106 1 0
58145 1 0
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57143 1 0
57144 1 0
50131 1 0
50132 1 0
50133 1 0
28100 1 0
28101 1 0
27 99 1 1
43122 1 6
41120 1 1
37112 1 0
37113 1 0
39114 1 0
39115 1 0
39116 1 0
52134 1 0
52135 1 0
52136 1 0
46124 1 0
46125 1 0
46126 1 0
40117 1 0
40118 1 0
40119 1 0
13 90 1 6
7 84 1 6
8 85 1 0
6 83 1 1
60148 1 1
10 87 1 0
10 88 1 0
9 86 1 6
11 89 1 0
59147 1 0
44123 1 0
42121 1 0
23 97 1 0
M END
PDB for NP0028343 (3beta,12beta,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy+)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 4.429 -6.971 7.443 0.00 0.00 C+0 HETATM 2 C UNK 0 3.005 -6.746 6.948 0.00 0.00 C+0 HETATM 3 O UNK 0 2.769 -5.340 6.903 0.00 0.00 O+0 HETATM 4 C UNK 0 1.572 -5.015 6.199 0.00 0.00 C+0 HETATM 5 O UNK 0 1.865 -4.878 4.806 0.00 0.00 O+0 HETATM 6 C UNK 0 2.384 -3.592 4.450 0.00 0.00 C+0 HETATM 7 C UNK 0 3.229 -3.729 3.173 0.00 0.00 C+0 HETATM 8 O UNK 0 4.296 -4.659 3.367 0.00 0.00 O+0 HETATM 9 C UNK 0 2.369 -4.069 1.941 0.00 0.00 C+0 HETATM 10 C UNK 0 1.898 -5.535 1.827 0.00 0.00 C+0 HETATM 11 O UNK 0 2.981 -6.461 1.885 0.00 0.00 O+0 HETATM 12 O UNK 0 1.292 -3.135 1.773 0.00 0.00 O+0 HETATM 13 C UNK 0 0.454 -2.950 2.917 0.00 0.00 C+0 HETATM 14 O UNK 0 -0.346 -4.107 3.165 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.659 -4.058 2.580 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.441 -5.250 3.151 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.852 -4.997 4.503 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.689 -5.478 2.309 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.522 -6.499 2.886 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.278 -5.896 0.894 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.437 -5.557 -0.059 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.349 -4.893 -1.082 0.00 0.00 O+0 HETATM 23 O UNK 0 -5.619 -6.102 0.339 0.00 0.00 O+0 HETATM 24 O UNK 0 -1.987 -5.414 0.528 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.673 -4.112 1.025 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.634 -3.173 0.548 0.00 0.00 O+0 HETATM 27 C UNK 0 -2.083 -2.138 -0.279 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.622 -2.673 -1.636 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.033 -1.569 -2.512 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.991 -0.367 -2.755 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.095 -0.842 -3.732 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.139 0.841 -3.351 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.405 0.521 -4.676 0.00 0.00 C+0 HETATM 34 C UNK 0 0.202 1.707 -5.369 0.00 0.00 C+0 HETATM 35 C UNK 0 0.095 2.993 -4.977 0.00 0.00 C+0 HETATM 36 C UNK 0 0.799 4.074 -5.811 0.00 0.00 C+0 HETATM 37 C UNK 0 2.237 4.291 -5.278 0.00 0.00 C+0 HETATM 38 C UNK 0 3.049 5.367 -6.028 0.00 0.00 C+0 HETATM 39 C UNK 0 3.453 4.857 -7.427 0.00 0.00 C+0 HETATM 40 C UNK 0 4.364 5.622 -5.253 0.00 0.00 C+0 HETATM 41 C UNK 0 2.228 6.680 -6.055 0.00 0.00 C+0 HETATM 42 O UNK 0 2.905 7.666 -6.849 0.00 0.00 O+0 HETATM 43 C UNK 0 0.800 6.513 -6.612 0.00 0.00 C+0 HETATM 44 O UNK 0 0.882 6.313 -8.030 0.00 0.00 O+0 HETATM 45 C UNK 0 -0.029 5.384 -5.932 0.00 0.00 C+0 HETATM 46 C UNK 0 -1.291 5.128 -6.800 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.458 5.841 -4.516 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.310 4.800 -3.781 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.688 3.372 -3.702 0.00 0.00 C+0 HETATM 50 C UNK 0 0.369 3.415 -2.550 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.845 2.250 -3.416 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.916 2.272 -4.551 0.00 0.00 C+0 HETATM 53 C UNK 0 -2.606 2.543 -2.090 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.427 1.373 -1.539 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.544 0.121 -1.365 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.111 -0.968 -0.375 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.186 -0.339 1.056 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.560 -1.442 -0.666 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.709 -2.239 -1.820 0.00 0.00 O+0 HETATM 60 C UNK 0 1.255 -2.571 4.196 0.00 0.00 C+0 HETATM 61 O UNK 0 1.879 -1.273 4.134 0.00 0.00 O+0 HETATM 62 C UNK 0 0.974 -0.177 4.094 0.00 0.00 C+0 HETATM 63 O UNK 0 0.570 0.131 2.754 0.00 0.00 O+0 HETATM 64 C UNK 0 1.671 0.501 1.903 0.00 0.00 C+0 HETATM 65 C UNK 0 1.113 0.720 0.501 0.00 0.00 C+0 HETATM 66 C UNK 0 2.372 1.763 2.425 0.00 0.00 C+0 HETATM 67 O UNK 0 3.525 2.076 1.642 0.00 0.00 O+0 HETATM 68 C UNK 0 2.790 1.564 3.886 0.00 0.00 C+0 HETATM 69 O UNK 0 3.279 2.819 4.391 0.00 0.00 O+0 HETATM 70 C UNK 0 1.615 1.071 4.734 0.00 0.00 C+0 HETATM 71 O UNK 0 0.657 2.143 4.852 0.00 0.00 O+0 HETATM 72 C UNK 0 0.447 -6.071 6.340 0.00 0.00 C+0 HETATM 73 O UNK 0 -0.848 -5.427 6.277 0.00 0.00 O+0 HETATM 74 C UNK 0 0.557 -6.839 7.660 0.00 0.00 C+0 HETATM 75 O UNK 0 0.172 -5.933 8.714 0.00 0.00 O+0 HETATM 76 C UNK 0 1.974 -7.402 7.888 0.00 0.00 C+0 HETATM 77 O UNK 0 1.980 -8.815 7.671 0.00 0.00 O+0 HETATM 78 H UNK 0 4.578 -6.524 8.432 0.00 0.00 H+0 HETATM 79 H UNK 0 5.144 -6.485 6.770 0.00 0.00 H+0 HETATM 80 H UNK 0 4.671 -8.037 7.497 0.00 0.00 H+0 HETATM 81 H UNK 0 2.940 -7.170 5.937 0.00 0.00 H+0 HETATM 82 H UNK 0 1.214 -4.059 6.597 0.00 0.00 H+0 HETATM 83 H UNK 0 3.051 -3.243 5.249 0.00 0.00 H+0 HETATM 84 H UNK 0 3.704 -2.757 2.986 0.00 0.00 H+0 HETATM 85 H UNK 0 3.876 -5.540 3.469 0.00 0.00 H+0 HETATM 86 H UNK 0 3.026 -3.918 1.074 0.00 0.00 H+0 HETATM 87 H UNK 0 1.198 -5.816 2.615 0.00 0.00 H+0 HETATM 88 H UNK 0 1.365 -5.682 0.881 0.00 0.00 H+0 HETATM 89 H UNK 0 3.582 -6.254 1.146 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.210 -2.120 2.667 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.129 -3.130 2.933 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.827 -6.159 3.184 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.036 -5.073 5.053 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.300 -4.567 2.303 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.478 -6.328 3.854 0.00 0.00 H+0 HETATM 96 H UNK 0 -3.193 -6.989 0.840 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.554 -6.580 1.200 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.680 -3.886 0.638 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.195 -1.746 0.238 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.428 -3.203 -2.147 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.849 -3.438 -1.496 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.111 -1.216 -2.032 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.728 -2.010 -3.469 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.070 -0.399 -3.527 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.863 -0.623 -4.775 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.234 -1.926 -3.708 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.333 0.960 -2.613 0.00 0.00 H+0 HETATM 108 H UNK 0 0.401 -0.195 -4.475 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.068 0.041 -5.400 0.00 0.00 H+0 HETATM 110 H UNK 0 0.767 1.466 -6.268 0.00 0.00 H+0 HETATM 111 H UNK 0 0.907 3.680 -6.832 0.00 0.00 H+0 HETATM 112 H UNK 0 2.782 3.337 -5.308 0.00 0.00 H+0 HETATM 113 H UNK 0 2.206 4.576 -4.223 0.00 0.00 H+0 HETATM 114 H UNK 0 4.017 5.614 -7.982 0.00 0.00 H+0 HETATM 115 H UNK 0 4.094 3.971 -7.346 0.00 0.00 H+0 HETATM 116 H UNK 0 2.595 4.567 -8.037 0.00 0.00 H+0 HETATM 117 H UNK 0 4.992 6.362 -5.762 0.00 0.00 H+0 HETATM 118 H UNK 0 4.950 4.700 -5.155 0.00 0.00 H+0 HETATM 119 H UNK 0 4.165 5.994 -4.242 0.00 0.00 H+0 HETATM 120 H UNK 0 2.165 7.081 -5.035 0.00 0.00 H+0 HETATM 121 H UNK 0 2.486 8.525 -6.663 0.00 0.00 H+0 HETATM 122 H UNK 0 0.273 7.470 -6.499 0.00 0.00 H+0 HETATM 123 H UNK 0 1.659 6.828 -8.329 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.026 4.794 -7.809 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.888 6.042 -6.896 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.941 4.352 -6.389 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.039 6.770 -4.588 0.00 0.00 H+0 HETATM 128 H UNK 0 0.417 6.088 -3.904 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.288 4.793 -4.262 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.506 5.171 -2.766 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.079 3.439 -1.556 0.00 0.00 H+0 HETATM 132 H UNK 0 0.985 4.317 -2.595 0.00 0.00 H+0 HETATM 133 H UNK 0 1.060 2.565 -2.579 0.00 0.00 H+0 HETATM 134 H UNK 0 -3.698 1.529 -4.399 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.495 2.094 -5.543 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.456 3.222 -4.593 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.271 3.407 -2.218 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.915 2.826 -1.294 0.00 0.00 H+0 HETATM 139 H UNK 0 -4.295 1.180 -2.174 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.836 1.698 -0.577 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.650 0.487 -0.834 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.228 0.106 1.349 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.438 -1.093 1.812 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.953 0.438 1.125 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.222 -0.578 -0.783 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.963 -2.014 0.180 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.547 -3.176 -1.566 0.00 0.00 H+0 HETATM 148 H UNK 0 0.568 -2.583 5.051 0.00 0.00 H+0 HETATM 149 H UNK 0 0.060 -0.413 4.652 0.00 0.00 H+0 HETATM 150 H UNK 0 2.384 -0.331 1.843 0.00 0.00 H+0 HETATM 151 H UNK 0 1.897 0.991 -0.212 0.00 0.00 H+0 HETATM 152 H UNK 0 0.349 1.505 0.501 0.00 0.00 H+0 HETATM 153 H UNK 0 0.626 -0.193 0.145 0.00 0.00 H+0 HETATM 154 H UNK 0 1.698 2.626 2.355 0.00 0.00 H+0 HETATM 155 H UNK 0 4.030 2.730 2.166 0.00 0.00 H+0 HETATM 156 H UNK 0 3.627 0.858 3.939 0.00 0.00 H+0 HETATM 157 H UNK 0 2.504 3.268 4.789 0.00 0.00 H+0 HETATM 158 H UNK 0 1.968 0.850 5.747 0.00 0.00 H+0 HETATM 159 H UNK 0 0.048 2.077 4.090 0.00 0.00 H+0 HETATM 160 H UNK 0 0.486 -6.773 5.499 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.010 -5.130 7.200 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.193 -7.639 7.673 0.00 0.00 H+0 HETATM 163 H UNK 0 0.220 -6.422 9.556 0.00 0.00 H+0 HETATM 164 H UNK 0 2.269 -7.230 8.931 0.00 0.00 H+0 HETATM 165 H UNK 0 1.500 -9.238 8.405 0.00 0.00 H+0 CONECT 1 2 78 79 80 CONECT 2 3 76 1 81 CONECT 3 4 2 CONECT 4 72 3 5 82 CONECT 5 6 4 CONECT 6 60 7 5 83 CONECT 7 6 9 8 84 CONECT 8 7 85 CONECT 9 7 12 10 86 CONECT 10 11 9 87 88 CONECT 11 10 89 CONECT 12 9 13 CONECT 13 60 12 14 90 CONECT 14 15 13 CONECT 15 16 14 25 91 CONECT 16 15 18 17 92 CONECT 17 16 93 CONECT 18 16 20 19 94 CONECT 19 18 95 CONECT 20 18 24 21 96 CONECT 21 20 23 22 CONECT 22 21 CONECT 23 21 97 CONECT 24 20 25 CONECT 25 24 15 26 98 CONECT 26 27 25 CONECT 27 26 28 56 99 CONECT 28 29 27 100 101 CONECT 29 30 28 102 103 CONECT 30 29 31 55 32 CONECT 31 30 104 105 106 CONECT 32 51 33 30 107 CONECT 33 32 34 108 109 CONECT 34 35 33 110 CONECT 35 49 36 34 CONECT 36 45 37 35 111 CONECT 37 36 38 112 113 CONECT 38 41 37 39 40 CONECT 39 38 114 115 116 CONECT 40 38 117 118 119 CONECT 41 43 38 42 120 CONECT 42 41 121 CONECT 43 45 41 44 122 CONECT 44 43 123 CONECT 45 36 43 46 47 CONECT 46 45 124 125 126 CONECT 47 48 45 127 128 CONECT 48 49 47 129 130 CONECT 49 50 35 48 51 CONECT 50 49 131 132 133 CONECT 51 52 32 49 53 CONECT 52 51 134 135 136 CONECT 53 54 51 137 138 CONECT 54 55 53 139 140 CONECT 55 30 54 56 141 CONECT 56 58 57 27 55 CONECT 57 56 142 143 144 CONECT 58 56 59 145 146 CONECT 59 58 147 CONECT 60 13 6 61 148 CONECT 61 62 60 CONECT 62 63 70 61 149 CONECT 63 64 62 CONECT 64 66 63 65 150 CONECT 65 64 151 152 153 CONECT 66 68 64 67 154 CONECT 67 66 155 CONECT 68 70 66 69 156 CONECT 69 68 157 CONECT 70 68 62 71 158 CONECT 71 70 159 CONECT 72 74 4 73 160 CONECT 73 72 161 CONECT 74 75 76 72 162 CONECT 75 74 163 CONECT 76 74 2 77 164 CONECT 77 76 165 CONECT 78 1 CONECT 79 1 CONECT 80 1 CONECT 81 2 CONECT 82 4 CONECT 83 6 CONECT 84 7 CONECT 85 8 CONECT 86 9 CONECT 87 10 CONECT 88 10 CONECT 89 11 CONECT 90 13 CONECT 91 15 CONECT 92 16 CONECT 93 17 CONECT 94 18 CONECT 95 19 CONECT 96 20 CONECT 97 23 CONECT 98 25 CONECT 99 27 CONECT 100 28 CONECT 101 28 CONECT 102 29 CONECT 103 29 CONECT 104 31 CONECT 105 31 CONECT 106 31 CONECT 107 32 CONECT 108 33 CONECT 109 33 CONECT 110 34 CONECT 111 36 CONECT 112 37 CONECT 113 37 CONECT 114 39 CONECT 115 39 CONECT 116 39 CONECT 117 40 CONECT 118 40 CONECT 119 40 CONECT 120 41 CONECT 121 42 CONECT 122 43 CONECT 123 44 CONECT 124 46 CONECT 125 46 CONECT 126 46 CONECT 127 47 CONECT 128 47 CONECT 129 48 CONECT 130 48 CONECT 131 50 CONECT 132 50 CONECT 133 50 CONECT 134 52 CONECT 135 52 CONECT 136 52 CONECT 137 53 CONECT 138 53 CONECT 139 54 CONECT 140 54 CONECT 141 55 CONECT 142 57 CONECT 143 57 CONECT 144 57 CONECT 145 58 CONECT 146 58 CONECT 147 59 CONECT 148 60 CONECT 149 62 CONECT 150 64 CONECT 151 65 CONECT 152 65 CONECT 153 65 CONECT 154 66 CONECT 155 67 CONECT 156 68 CONECT 157 69 CONECT 158 70 CONECT 159 71 CONECT 160 72 CONECT 161 73 CONECT 162 74 CONECT 163 75 CONECT 164 76 CONECT 165 77 MASTER 0 0 0 0 0 0 0 0 165 0 346 0 END 3D PDB for NP0028343 (3beta,12beta,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy+)SMILES for NP0028343 (3beta,12beta,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy+)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0028343 (3beta,12beta,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy+)InChI=1S/C54H88O23/c1-21-29(57)32(60)36(64)45(70-21)74-38-31(59)25(19-55)72-48(41(38)77-46-37(65)33(61)30(58)22(2)71-46)76-40-35(63)34(62)39(44(68)69)75-47(40)73-28-13-14-51(6)26(52(28,7)20-56)12-15-54(9)27(51)11-10-23-24-18-49(3,4)42(66)43(67)50(24,5)16-17-53(23,54)8/h10,21-22,24-43,45-48,55-67H,11-20H2,1-9H3,(H,68,69)/t21-,22-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,40+,41+,42-,43+,45-,46-,47+,48-,50+,51-,52+,53+,54+/m0/s1 Structure for NP0028343 (3beta,12beta,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy+)
3D Structure for NP0028343 (3beta,12beta,22beta,24-tetrahydroxyolean-12-en-3-O-alpha-L-rhamnopyranosy+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C54H88O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1105.2750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1104.57164 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])O[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C54H88O23/c1-21-29(57)32(60)36(64)45(70-21)74-38-31(59)25(19-55)72-48(41(38)77-46-37(65)33(61)30(58)22(2)71-46)76-40-35(63)34(62)39(44(68)69)75-47(40)73-28-13-14-51(6)26(52(28,7)20-56)12-15-54(9)27(51)11-10-23-24-18-49(3,4)42(66)43(67)50(24,5)16-17-53(23,54)8/h10,21-22,24-43,45-48,55-67H,11-20H2,1-9H3,(H,68,69)/t21-,22-,24-,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,38-,39-,40+,41+,42-,43+,45-,46-,47+,48-,50+,51-,52+,53+,54+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LICVUYJOGINHJA-WSQVHCNNSA-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 | 9269516 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 11094373 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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