Showing NP-Card for astrosterioside D (NP0043691)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-21 01:01:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:19:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0043691 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | astrosterioside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | CHEMBL2419887 belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. astrosterioside D is found in Astropecten monacanthus. It was first documented in 2013 (Thao, N. P., et al.). Based on a literature review very few articles have been published on CHEMBL2419887. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0043691 (astrosterioside D)
Mrv1652306212103013D
176183 0 0 0 0 999 V2000
-13.2100 0.5289 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3014 -0.6725 2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.0943 -3.6806 3.7174 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1797 -3.3544 5.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5961 -5.0251 3.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
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-7.4240 -4.0511 1.7319 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0209 -3.5563 1.3495 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3852 -3.1502 2.6730 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1912 -2.1796 2.6144 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9846 -2.8866 1.9789 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6951 -2.0640 2.0251 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6483 -2.9321 1.5524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 -2.5561 0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2227 -3.7456 -0.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 -4.3684 -0.1575 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5586 -4.9025 1.2862 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3911 -5.6681 1.5865 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6728 -3.4387 -0.4895 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.2775 -1.9499 -0.5254 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4078 -1.1448 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.6622 -1.2784 -2.9681 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.5959 -0.0848 -2.6542 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1274 1.0773 -3.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6759 1.2172 -4.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0734 1.4737 -4.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7026 1.6871 -5.8399 C 0 0 2 0 0 0 0 0 0 0 0 0
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8.3885 4.1200 -5.8413 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5925 2.7529 -6.6887 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0650 4.0010 -7.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.5838 1.9705 -5.6822 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6348 1.3526 -4.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6118 1.6700 -3.6491 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6954 0.4564 -3.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 2.9526 -4.0512 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1309 2.8150 -5.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9549 3.6822 -5.2288 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.6186 0.2453 -1.1550 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3836 -0.7577 -0.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.8070 2.1813 0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9170 3.0865 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 3.6830 0.4285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9929 4.5062 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6724 4.5548 1.4652 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.5960 3.6620 2.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3180 4.4764 3.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5641 2.8914 1.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3656 1.9982 2.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 -1.6778 0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0
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-1.4095 -1.6283 3.4849 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.4410 0.5305 4.8636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7568 0.1829 3.9589 S 0 0 2 0 0 6 0 0 0 0 0 0
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-7.0682 -1.2371 3.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8071 6.6942 -5.5539 Na 0 3 0 0 0 15 0 0 0 0 0 0
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10.7438 2.0269 -6.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5577 3.0275 -7.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7567 4.7764 -6.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3615 1.9906 -7.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1933 4.1372 -6.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9172 3.2612 -4.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1100 3.2251 -3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 2.0530 -5.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 2 77 -1 87 1
M END
3D MOL for NP0043691 (astrosterioside D)
RDKit 3D
176183 0 0 0 0 0 0 0 0999 V2000
-13.2100 0.5289 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3014 -0.6725 2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7299 -1.0502 1.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1057 -1.3431 3.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4314 -2.6894 3.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0203 -3.7072 3.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9997 -2.7503 2.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0943 -3.6806 3.7174 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1797 -3.3544 5.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5961 -5.0251 3.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6045 -3.7602 3.2491 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4240 -4.0511 1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0209 -3.5563 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3852 -3.1502 2.6730 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1912 -2.1796 2.6144 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9846 -2.8866 1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 -2.0640 2.0251 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.0591 -2.5561 0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2227 -3.7456 -0.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3911 -5.6681 1.5865 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.2013 -3.7978 -1.7808 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 -1.9499 -0.5254 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4078 -1.1448 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2118 -0.6312 -1.2054 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8862 -1.7129 -1.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.8070 2.1813 0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9170 3.0865 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
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31119 1 0
31120 1 0
31121 1 0
M CHG 2 77 -1 87 1
M END
3D SDF for NP0043691 (astrosterioside D)
Mrv1652306212103013D
176183 0 0 0 0 999 V2000
-13.2100 0.5289 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3014 -0.6725 2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9846 -2.8866 1.9789 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6951 -2.0640 2.0251 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.1274 1.0773 -3.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6118 1.6700 -3.6491 C 0 0 2 0 0 0 0 0 0 0 0 0
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0.8540 2.9526 -4.0512 C 0 0 2 0 0 0 0 0 0 0 0 0
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3.8070 2.1813 0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9170 3.0865 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 3.6830 0.4285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9929 4.5062 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6724 4.5548 1.4652 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7471 5.2117 2.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5960 3.6620 2.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3180 4.4764 3.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5641 2.8914 1.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3656 1.9982 2.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3522 -0.3980 4.9386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4410 0.5305 4.8636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7568 0.1829 3.9589 S 0 0 2 0 0 6 0 0 0 0 0 0
3.0479 -1.2153 4.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7815 1.1270 4.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8071 6.6942 -5.5539 Na 0 3 0 0 0 15 0 0 0 0 0 0
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-8.1546 -3.5336 1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4472 -4.3396 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0941 -2.7054 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0223 -4.0830 3.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 -1.3344 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 -3.1416 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8065 -3.8501 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7875 -1.1816 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8046 -2.0184 -0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5171 -5.2437 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 -5.5521 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6352 -4.1046 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3479 -5.0336 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4952 -3.6110 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9734 -3.2039 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9351 -1.6448 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5605 -0.1203 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9579 -1.0151 -3.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0484 -2.2655 -4.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7920 -3.3288 -3.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1404 -2.8388 -2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6213 -0.3133 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5069 0.2837 -5.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5519 0.7898 -6.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3949 2.6734 -4.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5969 0.9450 -5.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7438 2.0269 -6.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5577 3.0275 -7.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7567 4.7764 -6.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3615 1.9906 -7.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1933 4.1372 -6.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9172 3.2612 -4.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0848 2.5415 -3.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0865 1.8153 -2.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2666 -0.4207 -3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1170 0.6218 -2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2701 0.1947 -4.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 3.2251 -3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4679 2.0530 -5.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 4.4125 -3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5131 4.8701 -5.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5335 3.5124 -6.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3521 5.5717 -5.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1509 1.1947 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3711 -0.5168 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2723 0.1759 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 1.3366 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 2.8928 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2261 4.9892 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 5.2750 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 3.8625 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2627 5.3381 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2825 5.4579 3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 2.9888 2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8662 3.8369 3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2786 3.6005 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7908 1.6009 2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 -1.8796 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 0.1196 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2768 -2.5461 4.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 -1.5579 3.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1102 -0.0264 2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6722 -1.2580 5.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 0.4295 6.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 1.3235 5.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 -1.3771 6.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 0.1606 6.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1237 0.3890 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9522 1.1914 3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 1.0968 3.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4564 -1.4755 6.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9250 -3.5443 5.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7430 -1.9987 5.6041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8509 -0.8711 3.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4698 -1.2494 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2807 -0.4777 3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
62 60 1 0 0 0 0
60 59 1 0 0 0 0
44 52 1 0 0 0 0
52 50 1 0 0 0 0
50 48 1 0 0 0 0
48 46 1 0 0 0 0
46 45 1 0 0 0 0
45 44 1 0 0 0 0
48 49 1 0 0 0 0
50 51 1 0 0 0 0
52 53 1 0 0 0 0
58 57 1 0 0 0 0
78 72 1 0 0 0 0
59 58 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
28 56 1 0 0 0 0
78 79 1 0 0 0 0
72 71 1 0 0 0 0
71 70 1 0 0 0 0
80 79 1 0 0 0 0
80 70 1 0 0 0 0
56 54 1 0 0 0 0
54 32 1 0 0 0 0
32 30 1 0 0 0 0
30 29 1 0 0 0 0
80 82 1 0 0 0 0
70 17 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
82 15 1 0 0 0 0
29 28 1 0 0 0 0
32 33 1 0 0 0 0
54 55 1 0 0 0 0
82 83 2 0 0 0 0
15 14 1 0 0 0 0
85 84 1 0 0 0 0
84 83 1 0 0 0 0
85 14 1 0 0 0 0
56 57 1 0 0 0 0
66 67 1 0 0 0 0
34 42 1 0 0 0 0
42 40 1 0 0 0 0
40 38 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
12 11 1 0 0 0 0
11 85 1 0 0 0 0
38 36 1 0 0 0 0
72 73 1 0 0 0 0
36 35 1 0 0 0 0
80 81 1 6 0 0 0
35 34 1 0 0 0 0
15105 1 6 0 0 0
85 86 1 6 0 0 0
38 39 1 0 0 0 0
70160 1 1 0 0 0
17 18 1 0 0 0 0
40 41 1 0 0 0 0
14104 1 1 0 0 0
19 68 1 0 0 0 0
11 99 1 1 0 0 0
68 26 1 0 0 0 0
11 8 1 0 0 0 0
26 24 1 0 0 0 0
8 7 1 0 0 0 0
24 21 1 0 0 0 0
8 9 1 0 0 0 0
21 20 1 0 0 0 0
73 74 1 0 0 0 0
20 19 1 0 0 0 0
74 77 1 6 0 0 0
24 25 1 0 0 0 0
74 75 2 0 0 0 0
26 27 1 0 0 0 0
74 76 2 0 0 0 0
68 69 1 0 0 0 0
8 10 1 1 0 0 0
7 5 1 0 0 0 0
42 43 1 0 0 0 0
5 4 1 0 0 0 0
4 2 1 0 0 0 0
5 6 2 0 0 0 0
2 1 1 0 0 0 0
58 66 1 0 0 0 0
2 3 2 0 0 0 0
66 64 1 0 0 0 0
22 23 1 0 0 0 0
64 62 1 0 0 0 0
30 31 1 0 0 0 0
60 61 1 0 0 0 0
36 37 1 0 0 0 0
34 33 1 0 0 0 0
28 27 1 0 0 0 0
21 22 1 0 0 0 0
19 18 1 0 0 0 0
46 47 1 0 0 0 0
44 43 1 0 0 0 0
51141 1 0 0 0 0
65155 1 0 0 0 0
58147 1 1 0 0 0
62152 1 6 0 0 0
63153 1 0 0 0 0
64154 1 1 0 0 0
66156 1 6 0 0 0
67157 1 0 0 0 0
61149 1 0 0 0 0
61150 1 0 0 0 0
61151 1 0 0 0 0
60148 1 1 0 0 0
34123 1 6 0 0 0
38128 1 6 0 0 0
39129 1 0 0 0 0
40130 1 6 0 0 0
41131 1 0 0 0 0
42132 1 1 0 0 0
37125 1 0 0 0 0
37126 1 0 0 0 0
37127 1 0 0 0 0
36124 1 6 0 0 0
28117 1 6 0 0 0
32122 1 6 0 0 0
54144 1 6 0 0 0
55145 1 0 0 0 0
56146 1 1 0 0 0
30118 1 6 0 0 0
19109 1 6 0 0 0
24114 1 1 0 0 0
25115 1 0 0 0 0
26116 1 6 0 0 0
68158 1 1 0 0 0
69159 1 0 0 0 0
22111 1 0 0 0 0
22112 1 0 0 0 0
21110 1 6 0 0 0
44133 1 1 0 0 0
48138 1 1 0 0 0
49139 1 0 0 0 0
50140 1 1 0 0 0
52142 1 6 0 0 0
53143 1 0 0 0 0
47135 1 0 0 0 0
47136 1 0 0 0 0
47137 1 0 0 0 0
46134 1 1 0 0 0
78164 1 0 0 0 0
78165 1 0 0 0 0
72163 1 1 0 0 0
71161 1 0 0 0 0
71162 1 0 0 0 0
79166 1 0 0 0 0
79167 1 0 0 0 0
17108 1 6 0 0 0
16106 1 0 0 0 0
16107 1 0 0 0 0
84172 1 0 0 0 0
84173 1 0 0 0 0
83171 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
81168 1 0 0 0 0
81169 1 0 0 0 0
81170 1 0 0 0 0
86174 1 0 0 0 0
86175 1 0 0 0 0
86176 1 0 0 0 0
7 93 1 0 0 0 0
7 94 1 0 0 0 0
9 95 1 0 0 0 0
9 96 1 0 0 0 0
9 97 1 0 0 0 0
10 98 1 0 0 0 0
4 91 1 0 0 0 0
4 92 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
23113 1 0 0 0 0
31119 1 0 0 0 0
31120 1 0 0 0 0
31121 1 0 0 0 0
M CHG 2 77 -1 87 1
M END
> <DATABASE_ID>
NP0043691
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])C(=C([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C(=O)C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]23[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[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[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([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@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H90O29S.Na/c1-20(58)15-25(59)18-56(8,71)33-10-9-28-27-17-31(30-16-26(85-86(72,73)74)11-13-54(30,6)29(27)12-14-55(28,33)7)79-51-44(70)46(37(63)32(19-57)80-51)82-53-48(84-50-42(68)39(65)35(61)22(3)76-50)43(69)45(24(5)78-53)81-52-47(40(66)36(62)23(4)77-52)83-49-41(67)38(64)34(60)21(2)75-49;/h12,21-24,26-28,30-53,57,60-71H,9-11,13-19H2,1-8H3,(H,72,73,74);/q;+1/p-1/t21-,22-,23-,24-,26+,27+,28+,30-,31+,32-,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45-,46+,47-,48-,49+,50+,51-,52+,53+,54-,55+,56-;/m1./s1
> <INCHI_KEY>
ZLQYLBIYSFRNLT-IZUBAVJXSA-M
> <FORMULA>
C56H89NaO29S
> <MOLECULAR_WEIGHT>
1281.35
> <EXACT_MASS>
1280.5107923
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
176
> <JCHEM_AVERAGE_POLARIZABILITY>
127.7985946765992
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
sodium (2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R)-2-hydroxy-4,6-dioxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate
> <ALOGPS_LOGP>
0.86
> <JCHEM_LOGP>
-2.3562154900000016
> <ALOGPS_LOGS>
-2.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.095802201979561
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6013663088730556
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029923992
> <JCHEM_POLAR_SURFACE_AREA>
455.86000000000007
> <JCHEM_REFRACTIVITY>
285.25900000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.74e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sodium (2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R)-2-hydroxy-4,6-dioxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0043691 (astrosterioside D)
RDKit 3D
176183 0 0 0 0 0 0 0 0999 V2000
-13.2100 0.5289 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3014 -0.6725 2.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7299 -1.0502 1.1051 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1057 -1.3431 3.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4314 -2.6894 3.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0203 -3.7072 3.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9997 -2.7503 2.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0943 -3.6806 3.7174 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1797 -3.3544 5.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5961 -5.0251 3.5585 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6045 -3.7602 3.2491 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4240 -4.0511 1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0209 -3.5563 1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3852 -3.1502 2.6730 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1912 -2.1796 2.6144 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9846 -2.8866 1.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 -2.0640 2.0251 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6483 -2.9321 1.5524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 -2.5561 0.2944 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2227 -3.7456 -0.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 -4.3684 -0.1575 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5586 -4.9025 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3911 -5.6681 1.5865 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6728 -3.4387 -0.4895 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2013 -3.7978 -1.7808 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 -1.9499 -0.5254 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4078 -1.1448 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2118 -0.6312 -1.2054 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8862 -1.7129 -1.8428 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6622 -1.2784 -2.9681 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4622 -2.4926 -3.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5959 -0.0848 -2.6542 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1274 1.0773 -3.3560 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6759 1.2172 -4.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0734 1.4737 -4.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7026 1.6871 -5.8399 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1957 1.8487 -5.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1071 2.9081 -6.5553 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3885 4.1200 -5.8413 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5925 2.7529 -6.6887 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0650 4.0010 -7.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9295 2.3786 -5.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5838 1.9705 -5.6822 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6166 2.3891 -4.7158 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6348 1.3526 -4.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6118 1.6700 -3.6491 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6954 0.4564 -3.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 2.9526 -4.0512 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1309 2.8150 -5.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8496 4.0993 -4.2555 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1768 5.2478 -4.8046 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9549 3.6822 -5.2288 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8985 4.7582 -5.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6186 0.2453 -1.1550 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3836 -0.7577 -0.4658 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2042 0.3734 -0.5589 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7462 1.7286 -0.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8070 2.1813 0.2272 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9170 3.0865 -0.4545 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9573 3.6830 0.4285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9929 4.5062 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6724 4.5548 1.4652 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7471 5.2117 2.3382 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5960 3.6620 2.2872 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3180 4.4764 3.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5641 2.8914 1.3843 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3656 1.9982 2.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 -1.6778 0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8273 -0.2846 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4095 -1.6283 3.4849 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0830 -0.8769 3.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3522 -0.3980 4.9386 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4410 0.5305 4.8636 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7568 0.1829 3.9589 S 0 0 2 0 0 6 0 0 0 0 0 0
3.0479 -1.2153 4.2373 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7815 1.1270 4.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3218 0.4588 2.5890 O 0 0 0 0 0 1 0 0 0 0 0 0
-0.7966 0.3014 5.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1288 -0.4523 5.5718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 -0.7980 4.1120 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.5577 3.0275 -7.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1100 3.2251 -3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2894 4.4125 -3.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5131 4.8701 -5.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5335 3.5124 -6.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3521 5.5717 -5.3726 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1509 1.1947 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3711 -0.5168 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2723 0.1759 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2195 1.3366 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3751 2.8928 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2261 4.9892 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5257 5.2750 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 3.8625 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2627 5.3381 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2825 5.4579 3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 2.9888 2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8662 3.8369 3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2786 3.6005 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7908 1.6009 2.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6193 -1.8796 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4310 0.1196 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2807 -0.4777 3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
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70160 1 1
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60148 1 1
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38128 1 6
39129 1 0
40130 1 6
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28117 1 6
32122 1 6
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56146 1 1
30118 1 6
19109 1 6
24114 1 1
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68158 1 1
69159 1 0
22111 1 0
22112 1 0
21110 1 6
44133 1 1
48138 1 1
49139 1 0
50140 1 1
52142 1 6
53143 1 0
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47136 1 0
47137 1 0
46134 1 1
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78165 1 0
72163 1 1
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71162 1 0
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16106 1 0
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83171 1 0
13102 1 0
13103 1 0
12100 1 0
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10 98 1 0
4 91 1 0
4 92 1 0
1 88 1 0
1 89 1 0
1 90 1 0
23113 1 0
31119 1 0
31120 1 0
31121 1 0
M CHG 2 77 -1 87 1
M END
PDB for NP0043691 (astrosterioside D)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -13.210 0.529 2.108 0.00 0.00 C+0 HETATM 2 C UNK 0 -12.301 -0.673 2.126 0.00 0.00 C+0 HETATM 3 O UNK 0 -11.730 -1.050 1.105 0.00 0.00 O+0 HETATM 4 C UNK 0 -12.106 -1.343 3.460 0.00 0.00 C+0 HETATM 5 C UNK 0 -11.431 -2.689 3.393 0.00 0.00 C+0 HETATM 6 O UNK 0 -12.020 -3.707 3.770 0.00 0.00 O+0 HETATM 7 C UNK 0 -10.000 -2.750 2.880 0.00 0.00 C+0 HETATM 8 C UNK 0 -9.094 -3.681 3.717 0.00 0.00 C+0 HETATM 9 C UNK 0 -9.180 -3.354 5.215 0.00 0.00 C+0 HETATM 10 O UNK 0 -9.596 -5.025 3.559 0.00 0.00 O+0 HETATM 11 C UNK 0 -7.604 -3.760 3.249 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.424 -4.051 1.732 0.00 0.00 C+0 HETATM 13 C UNK 0 -6.021 -3.556 1.349 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.385 -3.150 2.673 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.191 -2.180 2.614 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.985 -2.887 1.979 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.695 -2.064 2.025 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.648 -2.932 1.552 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.059 -2.556 0.294 0.00 0.00 C+0 HETATM 20 O UNK 0 0.223 -3.746 -0.447 0.00 0.00 O+0 HETATM 21 C UNK 0 1.487 -4.368 -0.158 0.00 0.00 C+0 HETATM 22 C UNK 0 1.559 -4.902 1.286 0.00 0.00 C+0 HETATM 23 O UNK 0 0.391 -5.668 1.587 0.00 0.00 O+0 HETATM 24 C UNK 0 2.673 -3.439 -0.490 0.00 0.00 C+0 HETATM 25 O UNK 0 3.201 -3.798 -1.781 0.00 0.00 O+0 HETATM 26 C UNK 0 2.277 -1.950 -0.525 0.00 0.00 C+0 HETATM 27 O UNK 0 3.408 -1.145 -0.143 0.00 0.00 O+0 HETATM 28 C UNK 0 4.212 -0.631 -1.205 0.00 0.00 C+0 HETATM 29 O UNK 0 4.886 -1.713 -1.843 0.00 0.00 O+0 HETATM 30 C UNK 0 5.662 -1.278 -2.968 0.00 0.00 C+0 HETATM 31 C UNK 0 6.462 -2.493 -3.431 0.00 0.00 C+0 HETATM 32 C UNK 0 6.596 -0.085 -2.654 0.00 0.00 C+0 HETATM 33 O UNK 0 6.127 1.077 -3.356 0.00 0.00 O+0 HETATM 34 C UNK 0 6.676 1.217 -4.672 0.00 0.00 C+0 HETATM 35 O UNK 0 8.073 1.474 -4.572 0.00 0.00 O+0 HETATM 36 C UNK 0 8.703 1.687 -5.840 0.00 0.00 C+0 HETATM 37 C UNK 0 10.196 1.849 -5.581 0.00 0.00 C+0 HETATM 38 C UNK 0 8.107 2.908 -6.555 0.00 0.00 C+0 HETATM 39 O UNK 0 8.389 4.120 -5.841 0.00 0.00 O+0 HETATM 40 C UNK 0 6.593 2.753 -6.689 0.00 0.00 C+0 HETATM 41 O UNK 0 6.065 4.001 -7.188 0.00 0.00 O+0 HETATM 42 C UNK 0 5.930 2.379 -5.358 0.00 0.00 C+0 HETATM 43 O UNK 0 4.584 1.970 -5.682 0.00 0.00 O+0 HETATM 44 C UNK 0 3.617 2.389 -4.716 0.00 0.00 C+0 HETATM 45 O UNK 0 2.635 1.353 -4.604 0.00 0.00 O+0 HETATM 46 C UNK 0 1.612 1.670 -3.649 0.00 0.00 C+0 HETATM 47 C UNK 0 0.695 0.456 -3.558 0.00 0.00 C+0 HETATM 48 C UNK 0 0.854 2.953 -4.051 0.00 0.00 C+0 HETATM 49 O UNK 0 0.131 2.815 -5.291 0.00 0.00 O+0 HETATM 50 C UNK 0 1.850 4.099 -4.255 0.00 0.00 C+0 HETATM 51 O UNK 0 1.177 5.248 -4.805 0.00 0.00 O+0 HETATM 52 C UNK 0 2.955 3.682 -5.229 0.00 0.00 C+0 HETATM 53 O UNK 0 3.898 4.758 -5.391 0.00 0.00 O+0 HETATM 54 C UNK 0 6.619 0.245 -1.155 0.00 0.00 C+0 HETATM 55 O UNK 0 7.384 -0.758 -0.466 0.00 0.00 O+0 HETATM 56 C UNK 0 5.204 0.373 -0.559 0.00 0.00 C+0 HETATM 57 O UNK 0 4.746 1.729 -0.760 0.00 0.00 O+0 HETATM 58 C UNK 0 3.807 2.181 0.227 0.00 0.00 C+0 HETATM 59 O UNK 0 2.917 3.087 -0.455 0.00 0.00 O+0 HETATM 60 C UNK 0 1.957 3.683 0.429 0.00 0.00 C+0 HETATM 61 C UNK 0 0.993 4.506 -0.416 0.00 0.00 C+0 HETATM 62 C UNK 0 2.672 4.555 1.465 0.00 0.00 C+0 HETATM 63 O UNK 0 1.747 5.212 2.338 0.00 0.00 O+0 HETATM 64 C UNK 0 3.596 3.662 2.287 0.00 0.00 C+0 HETATM 65 O UNK 0 4.318 4.476 3.229 0.00 0.00 O+0 HETATM 66 C UNK 0 4.564 2.891 1.384 0.00 0.00 C+0 HETATM 67 O UNK 0 5.366 1.998 2.179 0.00 0.00 O+0 HETATM 68 C UNK 0 1.189 -1.678 0.508 0.00 0.00 C+0 HETATM 69 O UNK 0 0.827 -0.285 0.489 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.410 -1.628 3.485 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.083 -0.877 3.557 0.00 0.00 C+0 HETATM 72 C UNK 0 0.352 -0.398 4.939 0.00 0.00 C+0 HETATM 73 O UNK 0 1.441 0.531 4.864 0.00 0.00 O+0 HETATM 74 S UNK 0 2.757 0.183 3.959 0.00 0.00 S+0 HETATM 75 O UNK 0 3.048 -1.215 4.237 0.00 0.00 O+0 HETATM 76 O UNK 0 3.781 1.127 4.396 0.00 0.00 O+0 HETATM 77 O UNK 0 2.322 0.459 2.589 0.00 0.00 O-1 HETATM 78 C UNK 0 -0.797 0.301 5.667 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.129 -0.452 5.572 0.00 0.00 C+0 HETATM 80 C UNK 0 -2.563 -0.798 4.112 0.00 0.00 C+0 HETATM 81 C UNK 0 -2.827 0.537 3.364 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.864 -1.628 4.014 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.699 -1.845 5.057 0.00 0.00 C+0 HETATM 84 C UNK 0 -6.036 -2.545 4.970 0.00 0.00 C+0 HETATM 85 C UNK 0 -6.568 -2.627 3.525 0.00 0.00 C+0 HETATM 86 C UNK 0 -7.068 -1.237 3.076 0.00 0.00 C+0 HETATM 87 Na UNK 0 -3.807 6.694 -5.554 0.00 0.00 Na+1 HETATM 88 H UNK 0 -12.805 1.304 2.763 0.00 0.00 H+0 HETATM 89 H UNK 0 -13.279 0.924 1.091 0.00 0.00 H+0 HETATM 90 H UNK 0 -14.210 0.238 2.440 0.00 0.00 H+0 HETATM 91 H UNK 0 -11.515 -0.688 4.108 0.00 0.00 H+0 HETATM 92 H UNK 0 -13.090 -1.483 3.921 0.00 0.00 H+0 HETATM 93 H UNK 0 -9.613 -1.732 2.867 0.00 0.00 H+0 HETATM 94 H UNK 0 -10.082 -3.103 1.847 0.00 0.00 H+0 HETATM 95 H UNK 0 -8.478 -3.971 5.789 0.00 0.00 H+0 HETATM 96 H UNK 0 -10.168 -3.585 5.627 0.00 0.00 H+0 HETATM 97 H UNK 0 -8.971 -2.300 5.414 0.00 0.00 H+0 HETATM 98 H UNK 0 -10.555 -5.013 3.761 0.00 0.00 H+0 HETATM 99 H UNK 0 -7.204 -4.659 3.750 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.528 -5.124 1.534 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.155 -3.534 1.106 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.447 -4.340 0.844 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.094 -2.705 0.663 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.022 -4.083 3.138 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.460 -1.334 1.969 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.204 -3.142 0.934 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.807 -3.850 2.478 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.788 -1.182 1.382 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.805 -2.018 -0.303 0.00 0.00 H+0 HETATM 110 H UNK 0 1.517 -5.244 -0.818 0.00 0.00 H+0 HETATM 111 H UNK 0 2.431 -5.552 1.408 0.00 0.00 H+0 HETATM 112 H UNK 0 1.635 -4.105 2.030 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.348 -5.034 1.476 0.00 0.00 H+0 HETATM 114 H UNK 0 3.495 -3.611 0.215 0.00 0.00 H+0 HETATM 115 H UNK 0 3.973 -3.204 -1.909 0.00 0.00 H+0 HETATM 116 H UNK 0 1.935 -1.645 -1.519 0.00 0.00 H+0 HETATM 117 H UNK 0 3.561 -0.120 -1.925 0.00 0.00 H+0 HETATM 118 H UNK 0 4.958 -1.015 -3.768 0.00 0.00 H+0 HETATM 119 H UNK 0 7.048 -2.265 -4.327 0.00 0.00 H+0 HETATM 120 H UNK 0 5.792 -3.329 -3.659 0.00 0.00 H+0 HETATM 121 H UNK 0 7.140 -2.839 -2.644 0.00 0.00 H+0 HETATM 122 H UNK 0 7.621 -0.313 -2.971 0.00 0.00 H+0 HETATM 123 H UNK 0 6.507 0.284 -5.224 0.00 0.00 H+0 HETATM 124 H UNK 0 8.552 0.790 -6.454 0.00 0.00 H+0 HETATM 125 H UNK 0 10.395 2.673 -4.888 0.00 0.00 H+0 HETATM 126 H UNK 0 10.597 0.945 -5.109 0.00 0.00 H+0 HETATM 127 H UNK 0 10.744 2.027 -6.511 0.00 0.00 H+0 HETATM 128 H UNK 0 8.558 3.027 -7.547 0.00 0.00 H+0 HETATM 129 H UNK 0 7.757 4.776 -6.201 0.00 0.00 H+0 HETATM 130 H UNK 0 6.362 1.991 -7.443 0.00 0.00 H+0 HETATM 131 H UNK 0 5.193 4.137 -6.753 0.00 0.00 H+0 HETATM 132 H UNK 0 5.917 3.261 -4.704 0.00 0.00 H+0 HETATM 133 H UNK 0 4.085 2.542 -3.736 0.00 0.00 H+0 HETATM 134 H UNK 0 2.087 1.815 -2.672 0.00 0.00 H+0 HETATM 135 H UNK 0 1.267 -0.421 -3.242 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.117 0.622 -2.845 0.00 0.00 H+0 HETATM 137 H UNK 0 0.270 0.195 -4.533 0.00 0.00 H+0 HETATM 138 H UNK 0 0.110 3.225 -3.297 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.468 2.053 -5.200 0.00 0.00 H+0 HETATM 140 H UNK 0 2.289 4.412 -3.302 0.00 0.00 H+0 HETATM 141 H UNK 0 0.513 4.870 -5.420 0.00 0.00 H+0 HETATM 142 H UNK 0 2.534 3.512 -6.228 0.00 0.00 H+0 HETATM 143 H UNK 0 3.352 5.572 -5.373 0.00 0.00 H+0 HETATM 144 H UNK 0 7.151 1.195 -1.015 0.00 0.00 H+0 HETATM 145 H UNK 0 7.371 -0.517 0.480 0.00 0.00 H+0 HETATM 146 H UNK 0 5.272 0.176 0.517 0.00 0.00 H+0 HETATM 147 H UNK 0 3.220 1.337 0.581 0.00 0.00 H+0 HETATM 148 H UNK 0 1.375 2.893 0.921 0.00 0.00 H+0 HETATM 149 H UNK 0 0.226 4.989 0.197 0.00 0.00 H+0 HETATM 150 H UNK 0 1.526 5.275 -0.986 0.00 0.00 H+0 HETATM 151 H UNK 0 0.490 3.862 -1.143 0.00 0.00 H+0 HETATM 152 H UNK 0 3.263 5.338 0.974 0.00 0.00 H+0 HETATM 153 H UNK 0 2.283 5.458 3.121 0.00 0.00 H+0 HETATM 154 H UNK 0 2.987 2.989 2.894 0.00 0.00 H+0 HETATM 155 H UNK 0 4.866 3.837 3.731 0.00 0.00 H+0 HETATM 156 H UNK 0 5.279 3.600 0.948 0.00 0.00 H+0 HETATM 157 H UNK 0 4.791 1.601 2.877 0.00 0.00 H+0 HETATM 158 H UNK 0 1.619 -1.880 1.492 0.00 0.00 H+0 HETATM 159 H UNK 0 1.431 0.120 1.167 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.277 -2.546 4.079 0.00 0.00 H+0 HETATM 161 H UNK 0 0.692 -1.558 3.210 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.110 -0.026 2.869 0.00 0.00 H+0 HETATM 163 H UNK 0 0.672 -1.258 5.540 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.525 0.430 6.723 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.912 1.323 5.285 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.039 -1.377 6.158 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.895 0.161 6.063 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.124 0.389 2.321 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.952 1.191 3.342 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.636 1.097 3.849 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.456 -1.476 6.049 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.925 -3.544 5.408 0.00 0.00 H+0 HETATM 173 H UNK 0 -6.743 -1.999 5.604 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.851 -0.871 3.748 0.00 0.00 H+0 HETATM 175 H UNK 0 -7.470 -1.249 2.058 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.281 -0.478 3.095 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 91 92 CONECT 5 7 4 6 CONECT 6 5 CONECT 7 8 5 93 94 CONECT 8 11 7 9 10 CONECT 9 8 95 96 97 CONECT 10 8 98 CONECT 11 12 85 99 8 CONECT 12 13 11 100 101 CONECT 13 14 12 102 103 CONECT 14 15 85 13 104 CONECT 15 16 82 14 105 CONECT 16 17 15 106 107 CONECT 17 70 16 18 108 CONECT 18 17 19 CONECT 19 68 20 18 109 CONECT 20 21 19 CONECT 21 24 20 22 110 CONECT 22 23 21 111 112 CONECT 23 22 113 CONECT 24 26 21 25 114 CONECT 25 24 115 CONECT 26 68 24 27 116 CONECT 27 26 28 CONECT 28 56 29 27 117 CONECT 29 30 28 CONECT 30 32 29 31 118 CONECT 31 30 119 120 121 CONECT 32 54 30 33 122 CONECT 33 32 34 CONECT 34 42 35 33 123 CONECT 35 36 34 CONECT 36 38 35 37 124 CONECT 37 36 125 126 127 CONECT 38 40 36 39 128 CONECT 39 38 129 CONECT 40 42 38 41 130 CONECT 41 40 131 CONECT 42 34 40 43 132 CONECT 43 42 44 CONECT 44 52 45 43 133 CONECT 45 46 44 CONECT 46 48 45 47 134 CONECT 47 46 135 136 137 CONECT 48 50 46 49 138 CONECT 49 48 139 CONECT 50 52 48 51 140 CONECT 51 50 141 CONECT 52 44 50 53 142 CONECT 53 52 143 CONECT 54 56 32 55 144 CONECT 55 54 145 CONECT 56 28 54 57 146 CONECT 57 58 56 CONECT 58 57 59 66 147 CONECT 59 60 58 CONECT 60 62 59 61 148 CONECT 61 60 149 150 151 CONECT 62 60 63 64 152 CONECT 63 62 153 CONECT 64 65 66 62 154 CONECT 65 64 155 CONECT 66 67 58 64 156 CONECT 67 66 157 CONECT 68 19 26 69 158 CONECT 69 68 159 CONECT 70 71 80 17 160 CONECT 71 72 70 161 162 CONECT 72 78 71 73 163 CONECT 73 72 74 CONECT 74 73 77 75 76 CONECT 75 74 CONECT 76 74 CONECT 77 74 CONECT 78 72 79 164 165 CONECT 79 78 80 166 167 CONECT 80 79 70 82 81 CONECT 81 80 168 169 170 CONECT 82 80 15 83 CONECT 83 82 84 171 CONECT 84 85 83 172 173 CONECT 85 84 14 11 86 CONECT 86 85 174 175 176 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 4 CONECT 92 4 CONECT 93 7 CONECT 94 7 CONECT 95 9 CONECT 96 9 CONECT 97 9 CONECT 98 10 CONECT 99 11 CONECT 100 12 CONECT 101 12 CONECT 102 13 CONECT 103 13 CONECT 104 14 CONECT 105 15 CONECT 106 16 CONECT 107 16 CONECT 108 17 CONECT 109 19 CONECT 110 21 CONECT 111 22 CONECT 112 22 CONECT 113 23 CONECT 114 24 CONECT 115 25 CONECT 116 26 CONECT 117 28 CONECT 118 30 CONECT 119 31 CONECT 120 31 CONECT 121 31 CONECT 122 32 CONECT 123 34 CONECT 124 36 CONECT 125 37 CONECT 126 37 CONECT 127 37 CONECT 128 38 CONECT 129 39 CONECT 130 40 CONECT 131 41 CONECT 132 42 CONECT 133 44 CONECT 134 46 CONECT 135 47 CONECT 136 47 CONECT 137 47 CONECT 138 48 CONECT 139 49 CONECT 140 50 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 54 CONECT 145 55 CONECT 146 56 CONECT 147 58 CONECT 148 60 CONECT 149 61 CONECT 150 61 CONECT 151 61 CONECT 152 62 CONECT 153 63 CONECT 154 64 CONECT 155 65 CONECT 156 66 CONECT 157 67 CONECT 158 68 CONECT 159 69 CONECT 160 70 CONECT 161 71 CONECT 162 71 CONECT 163 72 CONECT 164 78 CONECT 165 78 CONECT 166 79 CONECT 167 79 CONECT 168 81 CONECT 169 81 CONECT 170 81 CONECT 171 83 CONECT 172 84 CONECT 173 84 CONECT 174 86 CONECT 175 86 CONECT 176 86 MASTER 0 0 0 0 0 0 0 0 176 0 366 0 END SMILES for NP0043691 (astrosterioside D)[Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])C(=C([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C(=O)C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]23[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[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[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([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@]1([H])O[H] INCHI for NP0043691 (astrosterioside D)InChI=1S/C56H90O29S.Na/c1-20(58)15-25(59)18-56(8,71)33-10-9-28-27-17-31(30-16-26(85-86(72,73)74)11-13-54(30,6)29(27)12-14-55(28,33)7)79-51-44(70)46(37(63)32(19-57)80-51)82-53-48(84-50-42(68)39(65)35(61)22(3)76-50)43(69)45(24(5)78-53)81-52-47(40(66)36(62)23(4)77-52)83-49-41(67)38(64)34(60)21(2)75-49;/h12,21-24,26-28,30-53,57,60-71H,9-11,13-19H2,1-8H3,(H,72,73,74);/q;+1/p-1/t21-,22-,23-,24-,26+,27+,28+,30-,31+,32-,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45-,46+,47-,48-,49+,50+,51-,52+,53+,54-,55+,56-;/m1./s1 3D Structure for NP0043691 (astrosterioside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H89NaO29S | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1281.3500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1280.51079 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | sodium (2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R)-2-hydroxy-4,6-dioxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | sodium (2S,5S,7S,8S,10S,11S,14S,15S)-8-{[(2R,3R,4S,5R,6R)-4-{[(2S,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-14-[(2R)-2-hydroxy-4,6-dioxoheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl sulfate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [Na+].[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])C(=C([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)C([H])([H])C(=O)C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]23[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[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[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([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@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H90O29S.Na/c1-20(58)15-25(59)18-56(8,71)33-10-9-28-27-17-31(30-16-26(85-86(72,73)74)11-13-54(30,6)29(27)12-14-55(28,33)7)79-51-44(70)46(37(63)32(19-57)80-51)82-53-48(84-50-42(68)39(65)35(61)22(3)76-50)43(69)45(24(5)78-53)81-52-47(40(66)36(62)23(4)77-52)83-49-41(67)38(64)34(60)21(2)75-49;/h12,21-24,26-28,30-53,57,60-71H,9-11,13-19H2,1-8H3,(H,72,73,74);/q;+1/p-1/t21-,22-,23-,24-,26+,27+,28+,30-,31+,32-,33+,34+,35-,36+,37-,38+,39+,40+,41-,42-,43+,44-,45-,46+,47-,48-,49+,50+,51-,52+,53+,54-,55+,56-;/m1./s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZLQYLBIYSFRNLT-IZUBAVJXSA-M | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 30821540 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 73346140 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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