Showing NP-Card for rotundioside Y (NP0030163)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 21:35:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:57:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0030163 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | rotundioside Y | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Rotundioside Y belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. rotundioside Y is found in Bupleurum rotundifolium. rotundioside Y was first documented in 2006 (Fujioka, T., et al.). Based on a literature review very few articles have been published on Rotundioside Y. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0030163 (rotundioside Y)
Mrv1652306192123353D
148155 0 0 0 0 999 V2000
-2.0101 -4.0760 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5643 -2.7950 -1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 -1.9910 -0.1186 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1469 -2.1788 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 -1.2105 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -1.6294 1.1643 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4387 -1.7541 0.0183 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6845 -2.5780 0.4505 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4671 -4.0696 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9036 -2.0933 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9611 -2.4294 1.9693 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5348 -1.0585 2.4977 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9933 -0.8161 2.3678 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2966 -1.3480 3.6574 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6950 -0.6060 4.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7109 0.7069 2.2200 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5078 1.3211 1.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2371 1.0092 1.9204 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6224 0.2750 0.6835 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2288 0.9046 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 0.4294 0.6893 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4316 0.0271 2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 1.9034 0.4396 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0902 2.0989 0.1755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6630 1.3210 -1.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7340 1.7782 -1.6690 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7959 2.0437 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 3.1384 -2.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 0.7753 -2.7493 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2264 -0.1321 -2.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 -0.0276 -2.8036 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4522 -0.4781 -4.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 -0.3860 -4.8225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4821 -0.6890 -6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6592 -1.3947 -4.1667 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1163 -2.7289 -4.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8461 -1.0563 -2.6820 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6072 -2.1270 -2.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5002 -0.8795 -1.9491 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6549 -0.1895 -0.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3360 -0.9185 0.3303 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6251 -2.1214 0.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2609 -2.8997 1.6422 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4731 -4.2084 1.7893 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0107 -5.0157 2.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3090 -2.1201 2.9670 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0237 -2.8142 3.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0045 -0.7746 2.7516 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8860 0.0208 3.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 -0.0108 1.5772 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2357 1.1328 1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5018 2.3110 0.9988 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1480 2.9229 -0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0030 4.3461 -0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0647 4.6966 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 4.8565 0.4355 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5478 6.2651 0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 4.5259 1.9331 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3697 4.4584 2.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 3.2209 2.2427 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8613 2.6058 3.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 -0.0580 -3.3383 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6226 -0.9017 -2.3015 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8657 -0.2250 -0.9036 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1570 -0.8308 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3850 -0.5053 -0.4416 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6402 -4.6399 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2926 -2.6592 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3345 1.6157 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 0.7677 2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2795 0.6528 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.7323 0.5757 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8831 -0.8909 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8694 2.5309 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1065 2.3113 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5019 1.8132 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 3.1725 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 1.6066 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 2.3500 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9978 1.1655 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 3.5060 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1546 3.9160 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 1.3387 -3.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8360 1.0257 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 0.6346 -4.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0040 -1.6641 -6.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8031 0.0536 -6.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2827 -3.1573 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5071 -4.7721 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4194 -4.0042 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5481 -5.8734 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2935 -1.9433 3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7702 -3.7616 3.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0817 -0.9176 2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1676 -0.5841 4.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3843 0.3103 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 2.0597 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8734 4.8067 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 5.7780 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9821 4.2994 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2282 4.2409 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 4.3787 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 6.4940 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1899 5.3420 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 3.8570 3.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5120 3.4603 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3776 1.7875 3.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5743 -1.1606 -2.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.2881 -0.2320 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 -0.9269 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
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6 13 1 0 0 0 0
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23 21 1 0 0 0 0
66 21 1 0 0 0 0
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13 12 1 0 0 0 0
12 11 1 0 0 0 0
11 8 1 0 0 0 0
8 7 1 0 0 0 0
16 17 1 0 0 0 0
8 9 1 1 0 0 0
8 10 1 0 0 0 0
66 3 1 0 0 0 0
13 14 1 1 0 0 0
37 38 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
56 57 1 0 0 0 0
54 55 1 0 0 0 0
60 61 1 0 0 0 0
31 30 1 0 0 0 0
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41 40 1 0 0 0 0
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57136 1 0 0 0 0
56135 1 6 0 0 0
52130 1 6 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
54131 1 1 0 0 0
60139 1 1 0 0 0
58137 1 1 0 0 0
59138 1 0 0 0 0
31110 1 6 0 0 0
35115 1 6 0 0 0
37117 1 6 0 0 0
38118 1 0 0 0 0
39119 1 1 0 0 0
33111 1 6 0 0 0
41120 1 6 0 0 0
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48127 1 6 0 0 0
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50129 1 1 0 0 0
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34112 1 0 0 0 0
34113 1 0 0 0 0
34114 1 0 0 0 0
62141 1 0 0 0 0
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29109 1 6 0 0 0
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1 69 1 0 0 0 0
M END
3D MOL for NP0030163 (rotundioside Y)
RDKit 3D
148155 0 0 0 0 0 0 0 0999 V2000
-2.0101 -4.0760 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5643 -2.7950 -1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 -1.9910 -0.1186 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1469 -2.1788 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 -1.2105 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -1.6294 1.1643 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4387 -1.7541 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6845 -2.5780 0.4505 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4671 -4.0696 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9036 -2.0933 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9611 -2.4294 1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5348 -1.0585 2.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9933 -0.8161 2.3678 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2966 -1.3480 3.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6950 -0.6060 4.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7109 0.7069 2.2200 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5078 1.3211 1.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2371 1.0092 1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6224 0.2750 0.6835 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2288 0.9046 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 0.4294 0.6893 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4316 0.0271 2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 1.9034 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 2.0989 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 1.3210 -1.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7340 1.7782 -1.6690 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7959 2.0437 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 3.1384 -2.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 0.7753 -2.7493 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2264 -0.1321 -2.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 -0.0276 -2.8036 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4522 -0.4781 -4.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 -0.3860 -4.8225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4821 -0.6890 -6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6592 -1.3947 -4.1667 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1163 -2.7289 -4.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8461 -1.0563 -2.6820 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6072 -2.1270 -2.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5002 -0.8795 -1.9491 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6549 -0.1895 -0.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3360 -0.9185 0.3303 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6251 -2.1214 0.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2609 -2.8997 1.6422 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4731 -4.2084 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0107 -5.0157 2.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3090 -2.1201 2.9670 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0237 -2.8142 3.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0045 -0.7746 2.7516 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8860 0.0208 3.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 -0.0108 1.5772 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2357 1.1328 1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5018 2.3110 0.9988 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1480 2.9229 -0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0030 4.3461 -0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0647 4.6966 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 4.8565 0.4355 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5478 6.2651 0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 4.5259 1.9331 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3697 4.4584 2.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 3.2209 2.2427 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8613 2.6058 3.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 -0.0580 -3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6226 -0.9017 -2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 69 1 0
M END
3D SDF for NP0030163 (rotundioside Y)
Mrv1652306192123353D
148155 0 0 0 0 999 V2000
-2.0101 -4.0760 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.4164 -1.6294 1.1643 C 0 0 2 0 0 0 0 0 0 0 0 0
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-8.4671 -4.0696 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9036 -2.0933 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.9933 -0.8161 2.3678 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2966 -1.3480 3.6574 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.7109 0.7069 2.2200 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.5791 1.9034 0.4396 C 0 0 2 0 0 0 0 0 0 0 0 0
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5.3090 -2.1201 2.9670 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.0045 -0.7746 2.7516 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8860 0.0208 3.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 -0.0108 1.5772 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2357 1.1328 1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5018 2.3110 0.9988 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1480 2.9229 -0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0030 4.3461 -0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0647 4.6966 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 4.8565 0.4355 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5478 6.2651 0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 4.5259 1.9331 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3697 4.4584 2.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 3.2209 2.2427 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8613 2.6058 3.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
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8 9 1 1 0 0 0
8 10 1 0 0 0 0
66 3 1 0 0 0 0
13 14 1 1 0 0 0
37 38 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
56 57 1 0 0 0 0
54 55 1 0 0 0 0
60 61 1 0 0 0 0
31 30 1 0 0 0 0
43 44 1 0 0 0 0
41 40 1 0 0 0 0
61140 1 0 0 0 0
57136 1 0 0 0 0
56135 1 6 0 0 0
52130 1 6 0 0 0
55132 1 0 0 0 0
55133 1 0 0 0 0
55134 1 0 0 0 0
54131 1 1 0 0 0
60139 1 1 0 0 0
58137 1 1 0 0 0
59138 1 0 0 0 0
31110 1 6 0 0 0
35115 1 6 0 0 0
37117 1 6 0 0 0
38118 1 0 0 0 0
39119 1 1 0 0 0
33111 1 6 0 0 0
41120 1 6 0 0 0
46125 1 1 0 0 0
47126 1 0 0 0 0
48127 1 6 0 0 0
49128 1 0 0 0 0
50129 1 1 0 0 0
44122 1 0 0 0 0
44123 1 0 0 0 0
43121 1 6 0 0 0
45124 1 0 0 0 0
36116 1 0 0 0 0
34112 1 0 0 0 0
34113 1 0 0 0 0
34114 1 0 0 0 0
62141 1 0 0 0 0
62142 1 0 0 0 0
29109 1 6 0 0 0
63143 1 0 0 0 0
63144 1 0 0 0 0
24100 1 0 0 0 0
24101 1 0 0 0 0
23 98 1 0 0 0 0
23 99 1 0 0 0 0
4 71 1 0 0 0 0
3 70 1 1 0 0 0
66148 1 6 0 0 0
27103 1 0 0 0 0
27104 1 0 0 0 0
27105 1 0 0 0 0
20 92 1 0 0 0 0
20 93 1 0 0 0 0
20 94 1 0 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
65145 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
22 95 1 0 0 0 0
22 96 1 0 0 0 0
22 97 1 0 0 0 0
15 87 1 0 0 0 0
18 90 1 0 0 0 0
18 91 1 0 0 0 0
16 88 1 1 0 0 0
12 83 1 0 0 0 0
12 84 1 0 0 0 0
11 81 1 0 0 0 0
11 82 1 0 0 0 0
7 73 1 0 0 0 0
7 74 1 0 0 0 0
17 89 1 0 0 0 0
9 75 1 0 0 0 0
9 76 1 0 0 0 0
9 77 1 0 0 0 0
10 78 1 0 0 0 0
10 79 1 0 0 0 0
10 80 1 0 0 0 0
14 85 1 0 0 0 0
14 86 1 0 0 0 0
1 67 1 0 0 0 0
1 68 1 0 0 0 0
1 69 1 0 0 0 0
M END
> <DATABASE_ID>
NP0030163
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[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])(OC([H])([H])[H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([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/C49H82O17/c1-22-31(53)34(56)37(59)41(61-22)65-39-36(58)33(55)27(20-50)63-43(39)66-38-35(57)32(54)23(2)62-42(38)64-30-12-13-46(7)28(45(30,5)6)11-14-47(8)40(46)26(60-10)17-24-25-18-44(3,4)15-16-49(25,21-51)29(52)19-48(24,47)9/h17,22-23,25-43,50-59H,11-16,18-21H2,1-10H3/t22-,23+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,46-,47+,48+,49+/m0/s1
> <INCHI_KEY>
HCYLTRZKHWGEIZ-DFMVNHDZSA-N
> <FORMULA>
C49H82O17
> <MOLECULAR_WEIGHT>
943.178
> <EXACT_MASS>
942.55520118
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
102.43266594218014
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,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}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
2.15
> <JCHEM_LOGP>
1.1631407736666661
> <ALOGPS_LOGS>
-3.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.519906112023072
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.012501321177982
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083802044732
> <JCHEM_POLAR_SURFACE_AREA>
266.90999999999997
> <JCHEM_REFRACTIVITY>
235.53970000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.59e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0030163 (rotundioside Y)
RDKit 3D
148155 0 0 0 0 0 0 0 0999 V2000
-2.0101 -4.0760 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5643 -2.7950 -1.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 -1.9910 -0.1186 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1469 -2.1788 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0171 -1.2105 0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4164 -1.6294 1.1643 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4387 -1.7541 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6845 -2.5780 0.4505 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4671 -4.0696 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9036 -2.0933 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9611 -2.4294 1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5348 -1.0585 2.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9933 -0.8161 2.3678 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2966 -1.3480 3.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6950 -0.6060 4.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7109 0.7069 2.2200 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5078 1.3211 1.2074 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2371 1.0092 1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6224 0.2750 0.6835 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2288 0.9046 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9886 0.4294 0.6893 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4316 0.0271 2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5791 1.9034 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 2.0989 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 1.3210 -1.0816 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7340 1.7782 -1.6690 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7959 2.0437 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5139 3.1384 -2.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 0.7753 -2.7493 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2264 -0.1321 -2.2093 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5247 -0.0276 -2.8036 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4522 -0.4781 -4.1585 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 -0.3860 -4.8225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4821 -0.6890 -6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6592 -1.3947 -4.1667 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1163 -2.7289 -4.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8461 -1.0563 -2.6820 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6072 -2.1270 -2.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5002 -0.8795 -1.9491 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6549 -0.1895 -0.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3360 -0.9185 0.3303 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6251 -2.1214 0.6257 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2609 -2.8997 1.6422 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4731 -4.2084 1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0107 -5.0157 2.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3090 -2.1201 2.9670 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0237 -2.8142 3.9971 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0045 -0.7746 2.7516 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8860 0.0208 3.9517 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3955 -0.0108 1.5772 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2357 1.1328 1.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5018 2.3110 0.9988 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1480 2.9229 -0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0030 4.3461 -0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0647 4.6966 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7168 4.8565 0.4355 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5478 6.2651 0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 4.5259 1.9331 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3697 4.4584 2.3895 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 3.2209 2.2427 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8613 2.6058 3.3880 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 -0.0580 -3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6226 -0.9017 -2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8657 -0.2250 -0.9036 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1570 -0.8308 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3850 -0.5053 -0.4416 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6402 -4.6399 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9987 -3.9778 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 -4.6263 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0799 -2.3601 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4721 -3.2163 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2926 -2.6592 1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7626 -0.7575 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9763 -2.2113 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3161 -4.2271 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5884 -4.4672 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3331 -4.6680 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7971 -2.6816 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7228 -2.1837 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1326 -1.0433 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4306 -3.2052 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0267 -2.5858 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1094 -0.3061 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8537 -0.9597 3.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2061 -1.2932 3.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5596 -2.3970 3.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2474 -1.0045 5.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9700 1.2249 3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3345 1.6157 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 0.7677 2.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1279 2.0924 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2795 0.6528 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 1.9985 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7323 0.5757 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 0.8129 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8831 -0.8909 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3571 -0.1311 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8694 2.5309 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1065 2.3113 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5019 1.8132 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9243 3.1725 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 1.6066 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 2.3500 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4986 2.8551 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 1.1655 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 3.5060 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 3.0441 -3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1546 3.9160 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 1.3387 -3.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8360 1.0257 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 0.6346 -4.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0040 -1.6641 -6.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4208 -0.6707 -6.8589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 0.0536 -6.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6316 -1.4220 -4.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1414 -2.6358 -4.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4429 -0.1432 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2919 -2.9433 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0420 -1.8581 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3582 -1.1365 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2827 -3.1573 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5071 -4.7721 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4194 -4.0042 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5481 -5.8734 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2935 -1.9433 3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7702 -3.7616 3.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0817 -0.9176 2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1676 -0.5841 4.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3843 0.3103 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 2.0597 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8734 4.8067 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 5.7780 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9821 4.2994 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2282 4.2409 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8496 4.3787 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 6.4940 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1899 5.3420 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4046 3.8570 3.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5120 3.4603 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3776 1.7875 3.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5269 -0.7371 -4.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5796 0.6027 -3.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5743 -1.1606 -2.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0934 -1.8542 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1066 -1.8450 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2881 -0.2320 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1522 -0.9269 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9429 -0.2675 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
58 59 1 0
56 58 1 0
58 60 1 0
60 52 1 0
52 53 1 0
53 54 1 0
54 56 1 0
52 51 1 0
39 40 1 0
31 39 1 0
39 37 1 0
41 50 1 0
50 48 1 0
48 46 1 0
46 43 1 0
43 42 1 0
42 41 1 0
46 47 1 0
48 49 1 0
50 51 1 0
44 45 1 0
37 35 1 0
35 33 1 0
33 32 1 0
32 31 1 0
35 36 1 0
33 34 1 0
15 14 1 0
21 19 1 0
5 4 2 0
4 3 1 0
64 66 1 0
62 29 1 0
26 27 1 1
19 20 1 6
29 30 1 0
26 28 1 0
64 65 1 1
62 63 1 0
21 22 1 1
29 26 1 0
5 19 1 0
26 25 1 0
64 63 1 0
64 25 1 0
5 6 1 0
19 18 1 0
18 16 1 0
16 13 1 0
6 13 1 0
25 24 1 0
24 23 1 0
25102 1 6
23 21 1 0
66 21 1 0
6 72 1 1
6 7 1 0
13 12 1 0
12 11 1 0
11 8 1 0
8 7 1 0
16 17 1 0
8 9 1 1
8 10 1 0
66 3 1 0
13 14 1 1
37 38 1 0
3 2 1 0
2 1 1 0
56 57 1 0
54 55 1 0
60 61 1 0
31 30 1 0
43 44 1 0
41 40 1 0
61140 1 0
57136 1 0
56135 1 6
52130 1 6
55132 1 0
55133 1 0
55134 1 0
54131 1 1
60139 1 1
58137 1 1
59138 1 0
31110 1 6
35115 1 6
37117 1 6
38118 1 0
39119 1 1
33111 1 6
41120 1 6
46125 1 1
47126 1 0
48127 1 6
49128 1 0
50129 1 1
44122 1 0
44123 1 0
43121 1 6
45124 1 0
36116 1 0
34112 1 0
34113 1 0
34114 1 0
62141 1 0
62142 1 0
29109 1 6
63143 1 0
63144 1 0
24100 1 0
24101 1 0
23 98 1 0
23 99 1 0
4 71 1 0
3 70 1 1
66148 1 6
27103 1 0
27104 1 0
27105 1 0
20 92 1 0
20 93 1 0
20 94 1 0
28106 1 0
28107 1 0
28108 1 0
65145 1 0
65146 1 0
65147 1 0
22 95 1 0
22 96 1 0
22 97 1 0
15 87 1 0
18 90 1 0
18 91 1 0
16 88 1 1
12 83 1 0
12 84 1 0
11 81 1 0
11 82 1 0
7 73 1 0
7 74 1 0
17 89 1 0
9 75 1 0
9 76 1 0
9 77 1 0
10 78 1 0
10 79 1 0
10 80 1 0
14 85 1 0
14 86 1 0
1 67 1 0
1 68 1 0
1 69 1 0
M END
PDB for NP0030163 (rotundioside Y)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 -2.010 -4.076 -1.023 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.564 -2.795 -1.289 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.726 -1.991 -0.119 0.00 0.00 C+0 HETATM 4 C UNK 0 -4.147 -2.179 0.345 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.017 -1.210 0.702 0.00 0.00 C+0 HETATM 6 C UNK 0 -6.416 -1.629 1.164 0.00 0.00 C+0 HETATM 7 C UNK 0 -7.439 -1.754 0.018 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.684 -2.578 0.451 0.00 0.00 C+0 HETATM 9 C UNK 0 -8.467 -4.070 0.130 0.00 0.00 C+0 HETATM 10 C UNK 0 -9.904 -2.093 -0.358 0.00 0.00 C+0 HETATM 11 C UNK 0 -8.961 -2.429 1.969 0.00 0.00 C+0 HETATM 12 C UNK 0 -8.535 -1.059 2.498 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.993 -0.816 2.368 0.00 0.00 C+0 HETATM 14 C UNK 0 -6.297 -1.348 3.657 0.00 0.00 C+0 HETATM 15 O UNK 0 -6.695 -0.606 4.805 0.00 0.00 O+0 HETATM 16 C UNK 0 -6.711 0.707 2.220 0.00 0.00 C+0 HETATM 17 O UNK 0 -7.508 1.321 1.207 0.00 0.00 O+0 HETATM 18 C UNK 0 -5.237 1.009 1.920 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.622 0.275 0.684 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.229 0.905 -0.606 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.989 0.429 0.689 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.432 0.027 2.091 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.579 1.903 0.440 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.090 2.099 0.176 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.663 1.321 -1.082 0.00 0.00 C+0 HETATM 26 C UNK 0 0.734 1.778 -1.669 0.00 0.00 C+0 HETATM 27 C UNK 0 1.796 2.044 -0.582 0.00 0.00 C+0 HETATM 28 C UNK 0 0.514 3.138 -2.396 0.00 0.00 C+0 HETATM 29 C UNK 0 1.264 0.775 -2.749 0.00 0.00 C+0 HETATM 30 O UNK 0 2.226 -0.132 -2.209 0.00 0.00 O+0 HETATM 31 C UNK 0 3.525 -0.028 -2.804 0.00 0.00 C+0 HETATM 32 O UNK 0 3.452 -0.478 -4.159 0.00 0.00 O+0 HETATM 33 C UNK 0 4.716 -0.386 -4.822 0.00 0.00 C+0 HETATM 34 C UNK 0 4.482 -0.689 -6.297 0.00 0.00 C+0 HETATM 35 C UNK 0 5.659 -1.395 -4.167 0.00 0.00 C+0 HETATM 36 O UNK 0 5.116 -2.729 -4.243 0.00 0.00 O+0 HETATM 37 C UNK 0 5.846 -1.056 -2.682 0.00 0.00 C+0 HETATM 38 O UNK 0 6.607 -2.127 -2.090 0.00 0.00 O+0 HETATM 39 C UNK 0 4.500 -0.880 -1.949 0.00 0.00 C+0 HETATM 40 O UNK 0 4.655 -0.190 -0.691 0.00 0.00 O+0 HETATM 41 C UNK 0 5.336 -0.919 0.330 0.00 0.00 C+0 HETATM 42 O UNK 0 4.625 -2.121 0.626 0.00 0.00 O+0 HETATM 43 C UNK 0 5.261 -2.900 1.642 0.00 0.00 C+0 HETATM 44 C UNK 0 4.473 -4.208 1.789 0.00 0.00 C+0 HETATM 45 O UNK 0 5.011 -5.016 2.834 0.00 0.00 O+0 HETATM 46 C UNK 0 5.309 -2.120 2.967 0.00 0.00 C+0 HETATM 47 O UNK 0 6.024 -2.814 3.997 0.00 0.00 O+0 HETATM 48 C UNK 0 6.005 -0.775 2.752 0.00 0.00 C+0 HETATM 49 O UNK 0 5.886 0.021 3.952 0.00 0.00 O+0 HETATM 50 C UNK 0 5.396 -0.011 1.577 0.00 0.00 C+0 HETATM 51 O UNK 0 6.236 1.133 1.335 0.00 0.00 O+0 HETATM 52 C UNK 0 5.502 2.311 0.999 0.00 0.00 C+0 HETATM 53 O UNK 0 6.148 2.923 -0.121 0.00 0.00 O+0 HETATM 54 C UNK 0 6.003 4.346 -0.224 0.00 0.00 C+0 HETATM 55 C UNK 0 6.065 4.697 -1.707 0.00 0.00 C+0 HETATM 56 C UNK 0 4.717 4.856 0.436 0.00 0.00 C+0 HETATM 57 O UNK 0 4.548 6.265 0.266 0.00 0.00 O+0 HETATM 58 C UNK 0 4.733 4.526 1.933 0.00 0.00 C+0 HETATM 59 O UNK 0 3.370 4.458 2.389 0.00 0.00 O+0 HETATM 60 C UNK 0 5.477 3.221 2.243 0.00 0.00 C+0 HETATM 61 O UNK 0 4.861 2.606 3.388 0.00 0.00 O+0 HETATM 62 C UNK 0 0.130 -0.058 -3.338 0.00 0.00 C+0 HETATM 63 C UNK 0 -0.623 -0.902 -2.301 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.866 -0.225 -0.904 0.00 0.00 C+0 HETATM 65 C UNK 0 0.157 -0.831 0.088 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.385 -0.505 -0.442 0.00 0.00 C+0 HETATM 67 H UNK 0 -2.640 -4.640 -0.329 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.999 -3.978 -0.618 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.952 -4.626 -1.966 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.080 -2.360 0.685 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.472 -3.216 0.385 0.00 0.00 H+0 HETATM 72 H UNK 0 -6.293 -2.659 1.536 0.00 0.00 H+0 HETATM 73 H UNK 0 -7.763 -0.758 -0.297 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.976 -2.211 -0.866 0.00 0.00 H+0 HETATM 75 H UNK 0 -8.316 -4.227 -0.944 0.00 0.00 H+0 HETATM 76 H UNK 0 -7.588 -4.467 0.650 0.00 0.00 H+0 HETATM 77 H UNK 0 -9.333 -4.668 0.436 0.00 0.00 H+0 HETATM 78 H UNK 0 -10.797 -2.682 -0.121 0.00 0.00 H+0 HETATM 79 H UNK 0 -9.723 -2.184 -1.435 0.00 0.00 H+0 HETATM 80 H UNK 0 -10.133 -1.043 -0.146 0.00 0.00 H+0 HETATM 81 H UNK 0 -8.431 -3.205 2.536 0.00 0.00 H+0 HETATM 82 H UNK 0 -10.027 -2.586 2.178 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.109 -0.306 1.949 0.00 0.00 H+0 HETATM 84 H UNK 0 -8.854 -0.960 3.542 0.00 0.00 H+0 HETATM 85 H UNK 0 -5.206 -1.293 3.585 0.00 0.00 H+0 HETATM 86 H UNK 0 -6.560 -2.397 3.835 0.00 0.00 H+0 HETATM 87 H UNK 0 -6.247 -1.004 5.572 0.00 0.00 H+0 HETATM 88 H UNK 0 -6.970 1.225 3.152 0.00 0.00 H+0 HETATM 89 H UNK 0 -8.335 1.616 1.627 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.686 0.768 2.831 0.00 0.00 H+0 HETATM 91 H UNK 0 -5.128 2.092 1.780 0.00 0.00 H+0 HETATM 92 H UNK 0 -6.279 0.653 -0.749 0.00 0.00 H+0 HETATM 93 H UNK 0 -5.186 1.999 -0.580 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.732 0.576 -1.521 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.606 0.813 2.834 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.883 -0.891 2.478 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.357 -0.131 2.094 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.869 2.531 1.291 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.107 2.311 -0.428 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.502 1.813 1.052 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.924 3.172 0.036 0.00 0.00 H+0 HETATM 102 H UNK 0 -1.400 1.607 -1.851 0.00 0.00 H+0 HETATM 103 H UNK 0 2.744 2.350 -1.038 0.00 0.00 H+0 HETATM 104 H UNK 0 1.499 2.855 0.091 0.00 0.00 H+0 HETATM 105 H UNK 0 1.998 1.165 0.035 0.00 0.00 H+0 HETATM 106 H UNK 0 1.450 3.506 -2.833 0.00 0.00 H+0 HETATM 107 H UNK 0 -0.214 3.044 -3.209 0.00 0.00 H+0 HETATM 108 H UNK 0 0.155 3.916 -1.715 0.00 0.00 H+0 HETATM 109 H UNK 0 1.720 1.339 -3.574 0.00 0.00 H+0 HETATM 110 H UNK 0 3.836 1.026 -2.778 0.00 0.00 H+0 HETATM 111 H UNK 0 5.109 0.635 -4.731 0.00 0.00 H+0 HETATM 112 H UNK 0 4.004 -1.664 -6.439 0.00 0.00 H+0 HETATM 113 H UNK 0 5.421 -0.671 -6.859 0.00 0.00 H+0 HETATM 114 H UNK 0 3.803 0.054 -6.730 0.00 0.00 H+0 HETATM 115 H UNK 0 6.632 -1.422 -4.670 0.00 0.00 H+0 HETATM 116 H UNK 0 4.141 -2.636 -4.265 0.00 0.00 H+0 HETATM 117 H UNK 0 6.443 -0.143 -2.573 0.00 0.00 H+0 HETATM 118 H UNK 0 6.292 -2.943 -2.533 0.00 0.00 H+0 HETATM 119 H UNK 0 4.042 -1.858 -1.757 0.00 0.00 H+0 HETATM 120 H UNK 0 6.358 -1.137 0.007 0.00 0.00 H+0 HETATM 121 H UNK 0 6.283 -3.157 1.332 0.00 0.00 H+0 HETATM 122 H UNK 0 4.507 -4.772 0.850 0.00 0.00 H+0 HETATM 123 H UNK 0 3.419 -4.004 2.010 0.00 0.00 H+0 HETATM 124 H UNK 0 4.548 -5.873 2.787 0.00 0.00 H+0 HETATM 125 H UNK 0 4.293 -1.943 3.343 0.00 0.00 H+0 HETATM 126 H UNK 0 5.770 -3.762 3.920 0.00 0.00 H+0 HETATM 127 H UNK 0 7.082 -0.918 2.598 0.00 0.00 H+0 HETATM 128 H UNK 0 6.168 -0.584 4.670 0.00 0.00 H+0 HETATM 129 H UNK 0 4.384 0.310 1.864 0.00 0.00 H+0 HETATM 130 H UNK 0 4.481 2.060 0.692 0.00 0.00 H+0 HETATM 131 H UNK 0 6.873 4.807 0.261 0.00 0.00 H+0 HETATM 132 H UNK 0 6.041 5.778 -1.869 0.00 0.00 H+0 HETATM 133 H UNK 0 6.982 4.299 -2.155 0.00 0.00 H+0 HETATM 134 H UNK 0 5.228 4.241 -2.248 0.00 0.00 H+0 HETATM 135 H UNK 0 3.850 4.379 -0.037 0.00 0.00 H+0 HETATM 136 H UNK 0 3.740 6.494 0.766 0.00 0.00 H+0 HETATM 137 H UNK 0 5.190 5.342 2.506 0.00 0.00 H+0 HETATM 138 H UNK 0 3.405 3.857 3.167 0.00 0.00 H+0 HETATM 139 H UNK 0 6.512 3.460 2.518 0.00 0.00 H+0 HETATM 140 H UNK 0 5.378 1.788 3.580 0.00 0.00 H+0 HETATM 141 H UNK 0 0.527 -0.737 -4.103 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.580 0.603 -3.851 0.00 0.00 H+0 HETATM 143 H UNK 0 -1.574 -1.161 -2.780 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.093 -1.854 -2.169 0.00 0.00 H+0 HETATM 145 H UNK 0 -0.107 -1.845 0.394 0.00 0.00 H+0 HETATM 146 H UNK 0 0.288 -0.232 0.989 0.00 0.00 H+0 HETATM 147 H UNK 0 1.152 -0.927 -0.345 0.00 0.00 H+0 HETATM 148 H UNK 0 -2.943 -0.268 -1.355 0.00 0.00 H+0 CONECT 1 2 67 68 69 CONECT 2 3 1 CONECT 3 4 66 2 70 CONECT 4 5 3 71 CONECT 5 4 19 6 CONECT 6 5 13 72 7 CONECT 7 6 8 73 74 CONECT 8 11 7 9 10 CONECT 9 8 75 76 77 CONECT 10 8 78 79 80 CONECT 11 12 8 81 82 CONECT 12 13 11 83 84 CONECT 13 16 6 12 14 CONECT 14 15 13 85 86 CONECT 15 14 87 CONECT 16 18 13 17 88 CONECT 17 16 89 CONECT 18 19 16 90 91 CONECT 19 21 20 5 18 CONECT 20 19 92 93 94 CONECT 21 19 22 23 66 CONECT 22 21 95 96 97 CONECT 23 24 21 98 99 CONECT 24 25 23 100 101 CONECT 25 26 64 24 102 CONECT 26 27 28 29 25 CONECT 27 26 103 104 105 CONECT 28 26 106 107 108 CONECT 29 62 30 26 109 CONECT 30 29 31 CONECT 31 39 32 30 110 CONECT 32 33 31 CONECT 33 35 32 34 111 CONECT 34 33 112 113 114 CONECT 35 37 33 36 115 CONECT 36 35 116 CONECT 37 39 35 38 117 CONECT 38 37 118 CONECT 39 40 31 37 119 CONECT 40 39 41 CONECT 41 50 42 40 120 CONECT 42 43 41 CONECT 43 46 42 44 121 CONECT 44 45 43 122 123 CONECT 45 44 124 CONECT 46 48 43 47 125 CONECT 47 46 126 CONECT 48 50 46 49 127 CONECT 49 48 128 CONECT 50 41 48 51 129 CONECT 51 52 50 CONECT 52 60 53 51 130 CONECT 53 52 54 CONECT 54 53 56 55 131 CONECT 55 54 132 133 134 CONECT 56 58 54 57 135 CONECT 57 56 136 CONECT 58 59 56 60 137 CONECT 59 58 138 CONECT 60 58 52 61 139 CONECT 61 60 140 CONECT 62 29 63 141 142 CONECT 63 62 64 143 144 CONECT 64 66 65 63 25 CONECT 65 64 145 146 147 CONECT 66 64 21 3 148 CONECT 67 1 CONECT 68 1 CONECT 69 1 CONECT 70 3 CONECT 71 4 CONECT 72 6 CONECT 73 7 CONECT 74 7 CONECT 75 9 CONECT 76 9 CONECT 77 9 CONECT 78 10 CONECT 79 10 CONECT 80 10 CONECT 81 11 CONECT 82 11 CONECT 83 12 CONECT 84 12 CONECT 85 14 CONECT 86 14 CONECT 87 15 CONECT 88 16 CONECT 89 17 CONECT 90 18 CONECT 91 18 CONECT 92 20 CONECT 93 20 CONECT 94 20 CONECT 95 22 CONECT 96 22 CONECT 97 22 CONECT 98 23 CONECT 99 23 CONECT 100 24 CONECT 101 24 CONECT 102 25 CONECT 103 27 CONECT 104 27 CONECT 105 27 CONECT 106 28 CONECT 107 28 CONECT 108 28 CONECT 109 29 CONECT 110 31 CONECT 111 33 CONECT 112 34 CONECT 113 34 CONECT 114 34 CONECT 115 35 CONECT 116 36 CONECT 117 37 CONECT 118 38 CONECT 119 39 CONECT 120 41 CONECT 121 43 CONECT 122 44 CONECT 123 44 CONECT 124 45 CONECT 125 46 CONECT 126 47 CONECT 127 48 CONECT 128 49 CONECT 129 50 CONECT 130 52 CONECT 131 54 CONECT 132 55 CONECT 133 55 CONECT 134 55 CONECT 135 56 CONECT 136 57 CONECT 137 58 CONECT 138 59 CONECT 139 60 CONECT 140 61 CONECT 141 62 CONECT 142 62 CONECT 143 63 CONECT 144 63 CONECT 145 65 CONECT 146 65 CONECT 147 65 CONECT 148 66 MASTER 0 0 0 0 0 0 0 0 148 0 310 0 END SMILES for NP0030163 (rotundioside Y)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[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])(OC([H])([H])[H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([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 NP0030163 (rotundioside Y)InChI=1S/C49H82O17/c1-22-31(53)34(56)37(59)41(61-22)65-39-36(58)33(55)27(20-50)63-43(39)66-38-35(57)32(54)23(2)62-42(38)64-30-12-13-46(7)28(45(30,5)6)11-14-47(8)40(46)26(60-10)17-24-25-18-44(3,4)15-16-49(25,21-51)29(52)19-48(24,47)9/h17,22-23,25-43,50-59H,11-16,18-21H2,1-10H3/t22-,23+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,46-,47+,48+,49+/m0/s1 3D Structure for NP0030163 (rotundioside Y) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C49H82O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 943.1780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 942.55520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,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}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-{[(3S,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[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])(OC([H])([H])[H])C([H])=C4[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]54C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]2([H])O[H])[C@]([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/C49H82O17/c1-22-31(53)34(56)37(59)41(61-22)65-39-36(58)33(55)27(20-50)63-43(39)66-38-35(57)32(54)23(2)62-42(38)64-30-12-13-46(7)28(45(30,5)6)11-14-47(8)40(46)26(60-10)17-24-25-18-44(3,4)15-16-49(25,21-51)29(52)19-48(24,47)9/h17,22-23,25-43,50-59H,11-16,18-21H2,1-10H3/t22-,23+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,41-,42-,43-,46-,47+,48+,49+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HCYLTRZKHWGEIZ-DFMVNHDZSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 17255875 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 16097927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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