Showing NP-Card for agminoside A (NP0035774)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:07:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:06:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035774 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | agminoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Agminoside A belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. agminoside A is found in Raspailia agminata. It was first documented in 2011 (Wojnar, J. M., et al.). Based on a literature review very few articles have been published on Agminoside A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0035774 (agminoside A)
Mrv1652306202121073D
265270 0 0 0 0 999 V2000
-0.2105 -6.9871 8.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5917 -6.2056 7.2038 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3620 -5.0538 7.8528 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2658 -4.2922 6.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0170 -3.1803 7.6210 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.7139 -1.3118 7.5093 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9570 -0.7427 6.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7067 -0.2046 5.4098 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9625 0.4764 4.8608 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8070 0.8876 3.3938 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0604 1.6204 2.9098 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0876 1.8950 1.4044 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9441 2.7864 0.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2147 3.4146 -0.4581 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5317 2.4306 -1.5877 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3781 1.5150 -2.0058 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2299 2.2733 -2.6760 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2563 1.3181 -3.3672 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.7575 1.4109 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0035774 (agminoside A)
RDKit 3D
265270 0 0 0 0 0 0 0 0999 V2000
-0.2105 -6.9871 8.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
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14 13 1 0
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5 4 1 0
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7147 1 0
M END
3D SDF for NP0035774 (agminoside A)
Mrv1652306202121073D
265270 0 0 0 0 999 V2000
-0.2105 -6.9871 8.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5917 -6.2056 7.2038 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3620 -5.0538 7.8528 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2658 -4.2922 6.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0170 -3.1803 7.6210 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0518 -2.4616 6.7453 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7139 -1.3118 7.5093 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9570 -0.7427 6.8208 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7067 -0.2046 5.4098 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9625 0.4764 4.8608 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8070 0.8876 3.3938 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0604 1.6204 2.9098 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0876 1.8950 1.4044 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9441 2.7864 0.9146 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2147 3.4146 -0.4581 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5317 2.4306 -1.5877 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3781 1.5150 -2.0058 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2299 2.2733 -2.6760 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2563 1.3181 -3.3672 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1052 2.0726 -4.0219 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4040 1.1934 -4.9054 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4057 1.8989 -5.6620 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8651 0.9851 -6.7604 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0678 -0.0512 -6.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 -0.9788 -7.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2689 -1.9744 -6.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0956 -1.0286 -8.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 1.8521 -7.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 2.4460 -8.7106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2182 1.9386 -7.4653 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4509 -3.6646 5.8776 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5561 -4.2431 4.5714 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8399 -3.9158 4.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0184 -4.3636 2.6875 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4782 -4.0739 2.3175 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7573 -2.6790 2.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0291 -3.6342 1.7622 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2806 -4.0415 0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 -3.2094 -0.5765 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4116 -3.8366 -0.9102 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0853 -5.5695 -2.6321 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2469 -6.6051 -3.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0805 -7.6792 -2.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7856 -6.6522 -4.6315 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3629 -2.0664 -2.6672 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0850 -1.0461 -1.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1265 0.2495 -2.2518 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5243 1.2107 -1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3039 1.8312 -0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6036 2.3801 0.6900 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4415 1.3352 1.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7575 1.4109 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4842 0.1949 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 2.3259 0.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 0.8912 0.1135 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1656 1.6100 1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8299 0.8679 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 1.7681 2.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -0.3493 2.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 0.4786 -1.0430 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8154 -0.8545 -0.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0124 -1.2018 -1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4488 -2.5348 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6239 -0.5414 -2.1083 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 0.5087 -2.4234 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7524 1.7948 -3.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 2.0707 -3.6721 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0768 1.3166 -4.8745 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2382 1.6066 -5.6718 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1977 0.6244 -6.8613 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0676 0.9462 -7.9496 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5112 1.6847 -8.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5305 1.9487 -10.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3519 2.0855 -8.9889 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2721 3.0943 -6.0569 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4737 3.4450 -6.7524 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1803 3.9796 -4.8082 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0905 5.3511 -5.2461 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9948 3.5902 -3.9303 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0909 4.2549 -2.6543 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2050 5.3702 -2.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8600 4.8845 -2.5527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1218 5.9140 -2.4127 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5006 5.2616 -2.5852 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5671 6.2225 -2.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 6.8405 -3.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9818 7.7688 -3.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1693 6.6749 -4.7676 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0210 6.5885 -1.0394 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8858 7.6801 -0.8564 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4431 7.1363 -0.8973 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6361 7.6499 0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 6.0605 -1.1746 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7899 6.6753 -1.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8832 -2.1778 -2.8799 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0787 -2.7411 -4.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3071 -2.5536 -4.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3222 -3.1158 -6.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2593 -2.0122 -4.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 -3.0562 -1.8048 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7835 -2.3906 -1.4008 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9020 -3.1595 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0828 -2.3127 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9568 -4.3620 -1.5454 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6034 -3.9693 2.2361 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3734 -3.2205 1.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4173 -3.6417 3.7248 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8429 -4.1980 4.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9130 -3.2537 4.0963 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0231 -2.6485 5.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0102 -1.6152 5.4116 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9102 -0.9151 6.7756 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3274 0.4589 6.6725 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4388 0.8196 7.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6859 2.2878 7.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1545 0.0722 8.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4082 -2.2101 5.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3596 -1.1242 5.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6275 -1.3897 5.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3970 -2.9983 3.8220 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6044 -3.7970 3.7013 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5994 -3.3166 2.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7519 -4.2732 2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5744 -2.2621 2.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 -3.9802 3.7420 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1723 -4.4673 2.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7309 -5.7372 2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6875 -6.0438 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4357 -6.5379 3.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9382 -6.3417 8.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4453 -7.4231 8.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.0976 -5.8197 6.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 -6.8850 6.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9747 -5.4484 8.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6352 -4.3586 8.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 -4.9832 6.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5267 -3.6071 8.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 -2.4390 7.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8109 -3.1821 6.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5679 -2.0618 5.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 -1.6590 8.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9816 -0.5095 7.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3557 0.0627 7.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7309 -1.5194 6.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4234 -1.0273 4.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8752 0.5097 5.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8175 -0.2050 4.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1899 1.3602 5.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6383 -0.0053 2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9288 1.5338 3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9464 1.0221 3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1618 2.5675 3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0682 0.9405 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0472 2.3727 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0142 2.2113 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7831 3.6018 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3599 4.0415 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0680 4.0980 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3905 1.8101 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8574 3.0066 -2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0026 0.9485 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7792 0.7793 -2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6948 2.8771 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6358 2.9676 -3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7875 0.7336 -4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8572 0.5945 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 2.9231 -4.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 2.4423 -3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 2.7967 -6.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6048 2.2027 -4.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7025 0.5062 -7.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8189 -1.5007 -5.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0027 -2.3567 -7.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 -2.7950 -5.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6827 2.2759 -8.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4471 -5.3323 4.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8689 -5.4500 2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1540 -4.6043 2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7111 -4.3811 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 -2.4618 3.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 -2.5517 1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4695 -2.2216 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2677 -3.1783 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7609 -4.9219 -3.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6518 -4.1580 -4.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2178 -8.4955 -3.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0626 -7.2794 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5734 -8.0715 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1503 -1.8254 -3.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3749 0.3322 -3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 2.7072 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1942 3.2145 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 2.7834 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5564 0.3195 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3181 0.0567 2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 -0.6759 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9256 0.0096 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2258 2.4480 2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2530 1.1646 3.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9071 2.3292 3.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1921 1.1612 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8476 -3.3255 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5022 -2.6939 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3485 -2.5583 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0541 -0.2606 -3.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8330 1.8054 -3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1404 1.3735 -5.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1746 0.4606 -7.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5065 -0.3629 -6.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8776 1.0028 -10.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3670 2.5137 -9.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0746 2.5412 -10.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4320 3.3380 -6.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5551 4.4183 -6.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1126 3.9216 -4.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2391 5.4715 -5.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0600 3.8662 -4.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3781 6.0657 -3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0143 6.6609 -3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6821 4.5451 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5352 4.6709 -3.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 7.2094 -3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 8.5567 -2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1912 8.2298 -4.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1657 5.8697 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7916 7.3231 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5931 7.9922 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 8.2445 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4906 5.3165 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8189 7.1896 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3097 -1.1677 -2.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 -4.1871 -6.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5871 -2.5940 -6.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3133 -2.9708 -6.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7775 -4.0454 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9125 -2.9588 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3848 -1.7152 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8362 -1.6657 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3789 -5.0273 2.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3884 -3.6096 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4110 -2.5523 3.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7101 -2.4819 3.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7718 -0.8706 4.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4470 -1.4728 7.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8619 -0.8884 7.0964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8267 2.8535 7.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8725 2.5136 6.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5666 2.5758 7.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 -2.8904 5.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6545 -0.0039 4.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4598 -0.3522 5.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0301 0.6907 5.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3400 -2.3027 2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1324 -4.4051 3.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4349 -5.2310 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5552 -3.8677 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 -4.8155 4.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1345 -5.2642 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1686 -6.9937 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7046 -6.1227 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
79 81 1 0 0 0 0
81 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 77 1 0 0 0 0
77 79 1 0 0 0 0
69 68 1 0 0 0 0
81 82 1 0 0 0 0
23 24 1 0 0 0 0
114115 1 0 0 0 0
111112 1 0 0 0 0
42 43 1 0 0 0 0
112113 1 0 0 0 0
52 53 1 0 0 0 0
113119 1 0 0 0 0
72 73 1 0 0 0 0
119124 1 0 0 0 0
86 87 1 0 0 0 0
124129 1 0 0 0 0
87 88 1 0 0 0 0
50 51 1 0 0 0 0
88 89 1 0 0 0 0
51 57 1 0 0 0 0
88 90 2 0 0 0 0
57 62 1 0 0 0 0
73 74 1 0 0 0 0
62 67 1 0 0 0 0
74 76 2 0 0 0 0
67 49 1 0 0 0 0
74 75 1 0 0 0 0
49 50 1 0 0 0 0
58 59 1 0 0 0 0
62 63 1 0 0 0 0
59 61 2 0 0 0 0
59 60 1 0 0 0 0
57 58 1 0 0 0 0
63 64 1 0 0 0 0
51 52 1 0 0 0 0
64 66 2 0 0 0 0
64 65 1 0 0 0 0
129111 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
119120 1 0 0 0 0
54 56 2 0 0 0 0
98 99 1 0 0 0 0
113114 1 0 0 0 0
99100 1 0 0 0 0
99101 2 0 0 0 0
3 2 1 0 0 0 0
43 44 1 0 0 0 0
23 22 1 0 0 0 0
44 46 2 0 0 0 0
2 1 1 0 0 0 0
44 45 1 0 0 0 0
39102 1 0 0 0 0
103104 1 0 0 0 0
102 97 1 0 0 0 0
104105 1 0 0 0 0
97 47 1 0 0 0 0
104106 2 0 0 0 0
47 41 1 0 0 0 0
115116 1 0 0 0 0
41 40 1 0 0 0 0
116118 2 0 0 0 0
40 39 1 0 0 0 0
116117 1 0 0 0 0
120121 1 0 0 0 0
47 48 1 0 0 0 0
121123 2 0 0 0 0
97 98 1 0 0 0 0
121122 1 0 0 0 0
102103 1 0 0 0 0
125126 1 0 0 0 0
126127 1 0 0 0 0
28 29 2 0 0 0 0
126128 2 0 0 0 0
130131 1 0 0 0 0
22 21 1 0 0 0 0
131132 1 0 0 0 0
6 5 1 0 0 0 0
131133 2 0 0 0 0
28 23 1 0 0 0 0
34 35 1 0 0 0 0
109 32 1 0 0 0 0
35 36 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
17 18 1 0 0 0 0
34 37 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
37107 1 0 0 0 0
107109 1 0 0 0 0
25 27 2 0 0 0 0
91 85 1 0 0 0 0
25 26 1 0 0 0 0
24 25 1 0 0 0 0
85 84 1 0 0 0 0
84 83 1 0 0 0 0
83 95 1 0 0 0 0
95 93 1 0 0 0 0
93 91 1 0 0 0 0
83 82 1 0 0 0 0
85 86 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
15 14 1 0 0 0 0
32 31 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
5 4 1 0 0 0 0
12 11 1 0 0 0 0
21 20 1 0 0 0 0
11 10 1 0 0 0 0
4 31 1 0 0 0 0
10 9 1 0 0 0 0
30 28 1 0 0 0 0
9 8 1 0 0 0 0
4 3 1 0 0 0 0
8 7 1 0 0 0 0
7 6 1 0 0 0 0
124125 1 0 0 0 0
129130 1 0 0 0 0
111110 1 0 0 0 0
37 38 1 0 0 0 0
107108 1 0 0 0 0
109110 1 0 0 0 0
49 48 1 0 0 0 0
67 68 1 0 0 0 0
39 38 1 0 0 0 0
41 42 1 0 0 0 0
91 92 1 0 0 0 0
93 94 1 0 0 0 0
95 96 1 0 0 0 0
79 80 1 0 0 0 0
77 78 1 0 0 0 0
71 72 1 0 0 0 0
30180 1 0 0 0 0
23176 1 6 0 0 0
22174 1 0 0 0 0
22175 1 0 0 0 0
20172 1 0 0 0 0
20173 1 0 0 0 0
6144 1 0 0 0 0
6145 1 0 0 0 0
5142 1 0 0 0 0
5143 1 0 0 0 0
4141 1 6 0 0 0
3139 1 0 0 0 0
3140 1 0 0 0 0
2137 1 0 0 0 0
2138 1 0 0 0 0
1134 1 0 0 0 0
1135 1 0 0 0 0
1136 1 0 0 0 0
111247 1 6 0 0 0
119254 1 1 0 0 0
129262 1 1 0 0 0
113248 1 6 0 0 0
114249 1 0 0 0 0
114250 1 0 0 0 0
124258 1 6 0 0 0
109246 1 6 0 0 0
34182 1 1 0 0 0
108245 1 0 0 0 0
107244 1 1 0 0 0
32181 1 1 0 0 0
37186 1 6 0 0 0
62206 1 6 0 0 0
49195 1 6 0 0 0
57202 1 1 0 0 0
51196 1 6 0 0 0
52197 1 0 0 0 0
52198 1 0 0 0 0
67210 1 6 0 0 0
39187 1 1 0 0 0
47194 1 6 0 0 0
97236 1 6 0 0 0
102240 1 6 0 0 0
42189 1 0 0 0 0
42190 1 0 0 0 0
41188 1 1 0 0 0
92231 1 0 0 0 0
91230 1 1 0 0 0
83223 1 6 0 0 0
94233 1 0 0 0 0
93232 1 6 0 0 0
85224 1 6 0 0 0
86225 1 0 0 0 0
86226 1 0 0 0 0
96235 1 0 0 0 0
95234 1 1 0 0 0
80221 1 0 0 0 0
79220 1 1 0 0 0
78219 1 0 0 0 0
77218 1 6 0 0 0
69211 1 1 0 0 0
81222 1 6 0 0 0
72213 1 0 0 0 0
72214 1 0 0 0 0
71212 1 1 0 0 0
89227 1 0 0 0 0
89228 1 0 0 0 0
89229 1 0 0 0 0
75215 1 0 0 0 0
75216 1 0 0 0 0
75217 1 0 0 0 0
60203 1 0 0 0 0
60204 1 0 0 0 0
60205 1 0 0 0 0
65207 1 0 0 0 0
65208 1 0 0 0 0
65209 1 0 0 0 0
55199 1 0 0 0 0
55200 1 0 0 0 0
55201 1 0 0 0 0
100237 1 0 0 0 0
100238 1 0 0 0 0
100239 1 0 0 0 0
45191 1 0 0 0 0
45192 1 0 0 0 0
45193 1 0 0 0 0
105241 1 0 0 0 0
105242 1 0 0 0 0
105243 1 0 0 0 0
117251 1 0 0 0 0
117252 1 0 0 0 0
117253 1 0 0 0 0
122255 1 0 0 0 0
122256 1 0 0 0 0
122257 1 0 0 0 0
127259 1 0 0 0 0
127260 1 0 0 0 0
127261 1 0 0 0 0
132263 1 0 0 0 0
132264 1 0 0 0 0
132265 1 0 0 0 0
35183 1 0 0 0 0
35184 1 0 0 0 0
36185 1 0 0 0 0
17166 1 0 0 0 0
17167 1 0 0 0 0
18168 1 0 0 0 0
18169 1 0 0 0 0
19170 1 0 0 0 0
19171 1 0 0 0 0
26177 1 0 0 0 0
26178 1 0 0 0 0
26179 1 0 0 0 0
16164 1 0 0 0 0
16165 1 0 0 0 0
15162 1 0 0 0 0
15163 1 0 0 0 0
14160 1 0 0 0 0
14161 1 0 0 0 0
13158 1 0 0 0 0
13159 1 0 0 0 0
12156 1 0 0 0 0
12157 1 0 0 0 0
11154 1 0 0 0 0
11155 1 0 0 0 0
10152 1 0 0 0 0
10153 1 0 0 0 0
9150 1 0 0 0 0
9151 1 0 0 0 0
8148 1 0 0 0 0
8149 1 0 0 0 0
7146 1 0 0 0 0
7147 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035774
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)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])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C85H132O48/c1-15-30-53(31-28-26-24-22-20-18-16-17-19-21-23-25-27-29-32-108-34-60(79(106)107)114-45(7)92)122-81-72(132-84-76(120-51(13)98)73(117-48(10)95)68(115-46(8)93)57(126-84)37-111-42(4)89)66(105)67(54(33-86)123-81)129-83-77(121-52(14)99)75(119-50(12)97)70(59(128-83)39-113-44(6)91)130-85-78(74(118-49(11)96)69(116-47(9)94)58(127-85)38-112-43(5)90)133-82-71(64(103)62(101)56(125-82)36-110-41(3)88)131-80-65(104)63(102)61(100)55(124-80)35-109-40(2)87/h53-78,80-86,100-105H,15-39H2,1-14H3,(H,106,107)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78-,80+,81-,82+,83+,84+,85+/m1/s1
> <INCHI_KEY>
FPNUFLLDEBJXMU-YMZMBXSLSA-N
> <FORMULA>
C85H132O48
> <MOLECULAR_WEIGHT>
1921.943
> <EXACT_MASS>
1920.78880601
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_ATOM_COUNT>
265
> <JCHEM_AVERAGE_POLARIZABILITY>
190.9430775746555
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-(acetyloxy)-3-{[(17R)-17-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}icosyl]oxy}propanoic acid
> <JCHEM_LOGP>
1.2842826070000037
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.036705612100711
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.792003964792582
> <JCHEM_PKA_STRONGEST_BASIC>
-3.649085064414309
> <JCHEM_POLAR_SURFACE_AREA>
640.8000000000004
> <JCHEM_REFRACTIVITY>
427.7430999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
66
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(acetyloxy)-3-{[(17R)-17-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}icosyl]oxy}propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035774 (agminoside A)
RDKit 3D
265270 0 0 0 0 0 0 0 0999 V2000
-0.2105 -6.9871 8.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5917 -6.2056 7.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3620 -5.0538 7.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2658 -4.2922 6.8667 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0170 -3.1803 7.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0518 -2.4616 6.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7139 -1.3118 7.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 -0.7427 6.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7067 -0.2046 5.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9625 0.4764 4.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8070 0.8876 3.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0604 1.6204 2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0876 1.8950 1.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9441 2.7864 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2147 3.4146 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
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67210 1 6
39187 1 1
47194 1 6
97236 1 6
102240 1 6
42189 1 0
42190 1 0
41188 1 1
92231 1 0
91230 1 1
83223 1 6
94233 1 0
93232 1 6
85224 1 6
86225 1 0
86226 1 0
96235 1 0
95234 1 1
80221 1 0
79220 1 1
78219 1 0
77218 1 6
69211 1 1
81222 1 6
72213 1 0
72214 1 0
71212 1 1
89227 1 0
89228 1 0
89229 1 0
75215 1 0
75216 1 0
75217 1 0
60203 1 0
60204 1 0
60205 1 0
65207 1 0
65208 1 0
65209 1 0
55199 1 0
55200 1 0
55201 1 0
100237 1 0
100238 1 0
100239 1 0
45191 1 0
45192 1 0
45193 1 0
105241 1 0
105242 1 0
105243 1 0
117251 1 0
117252 1 0
117253 1 0
122255 1 0
122256 1 0
122257 1 0
127259 1 0
127260 1 0
127261 1 0
132263 1 0
132264 1 0
132265 1 0
35183 1 0
35184 1 0
36185 1 0
17166 1 0
17167 1 0
18168 1 0
18169 1 0
19170 1 0
19171 1 0
26177 1 0
26178 1 0
26179 1 0
16164 1 0
16165 1 0
15162 1 0
15163 1 0
14160 1 0
14161 1 0
13158 1 0
13159 1 0
12156 1 0
12157 1 0
11154 1 0
11155 1 0
10152 1 0
10153 1 0
9150 1 0
9151 1 0
8148 1 0
8149 1 0
7146 1 0
7147 1 0
M END
PDB for NP0035774 (agminoside A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -0.211 -6.987 8.233 0.00 0.00 C+0 HETATM 2 C UNK 0 0.592 -6.206 7.204 0.00 0.00 C+0 HETATM 3 C UNK 0 1.362 -5.054 7.853 0.00 0.00 C+0 HETATM 4 C UNK 0 2.266 -4.292 6.867 0.00 0.00 C+0 HETATM 5 C UNK 0 3.017 -3.180 7.621 0.00 0.00 C+0 HETATM 6 C UNK 0 4.052 -2.462 6.745 0.00 0.00 C+0 HETATM 7 C UNK 0 4.714 -1.312 7.509 0.00 0.00 C+0 HETATM 8 C UNK 0 5.957 -0.743 6.821 0.00 0.00 C+0 HETATM 9 C UNK 0 5.707 -0.205 5.410 0.00 0.00 C+0 HETATM 10 C UNK 0 6.963 0.476 4.861 0.00 0.00 C+0 HETATM 11 C UNK 0 6.807 0.888 3.394 0.00 0.00 C+0 HETATM 12 C UNK 0 8.060 1.620 2.910 0.00 0.00 C+0 HETATM 13 C UNK 0 8.088 1.895 1.404 0.00 0.00 C+0 HETATM 14 C UNK 0 6.944 2.786 0.915 0.00 0.00 C+0 HETATM 15 C UNK 0 7.215 3.415 -0.458 0.00 0.00 C+0 HETATM 16 C UNK 0 7.532 2.431 -1.588 0.00 0.00 C+0 HETATM 17 C UNK 0 6.378 1.515 -2.006 0.00 0.00 C+0 HETATM 18 C UNK 0 5.230 2.273 -2.676 0.00 0.00 C+0 HETATM 19 C UNK 0 4.256 1.318 -3.367 0.00 0.00 C+0 HETATM 20 C UNK 0 3.105 2.073 -4.022 0.00 0.00 C+0 HETATM 21 O UNK 0 2.404 1.193 -4.905 0.00 0.00 O+0 HETATM 22 C UNK 0 1.406 1.899 -5.662 0.00 0.00 C+0 HETATM 23 C UNK 0 0.865 0.985 -6.760 0.00 0.00 C+0 HETATM 24 O UNK 0 0.068 -0.051 -6.156 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.387 -0.979 -7.040 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.269 -1.974 -6.356 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.096 -1.029 -8.226 0.00 0.00 O+0 HETATM 28 C UNK 0 0.096 1.852 -7.757 0.00 0.00 C+0 HETATM 29 O UNK 0 0.573 2.446 -8.711 0.00 0.00 O+0 HETATM 30 O UNK 0 -1.218 1.939 -7.465 0.00 0.00 O+0 HETATM 31 O UNK 0 1.451 -3.665 5.878 0.00 0.00 O+0 HETATM 32 C UNK 0 1.556 -4.243 4.571 0.00 0.00 C+0 HETATM 33 O UNK 0 2.840 -3.916 4.038 0.00 0.00 O+0 HETATM 34 C UNK 0 3.018 -4.364 2.688 0.00 0.00 C+0 HETATM 35 C UNK 0 4.478 -4.074 2.317 0.00 0.00 C+0 HETATM 36 O UNK 0 4.757 -2.679 2.455 0.00 0.00 O+0 HETATM 37 C UNK 0 2.029 -3.634 1.762 0.00 0.00 C+0 HETATM 38 O UNK 0 2.281 -4.042 0.407 0.00 0.00 O+0 HETATM 39 C UNK 0 1.653 -3.209 -0.577 0.00 0.00 C+0 HETATM 40 O UNK 0 0.412 -3.837 -0.910 0.00 0.00 O+0 HETATM 41 C UNK 0 -0.231 -3.371 -2.109 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.245 -4.513 -3.134 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.085 -5.569 -2.632 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.247 -6.605 -3.501 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.080 -7.679 -2.873 0.00 0.00 C+0 HETATM 46 O UNK 0 -0.786 -6.652 -4.632 0.00 0.00 O+0 HETATM 47 C UNK 0 0.363 -2.066 -2.667 0.00 0.00 C+0 HETATM 48 O UNK 0 0.085 -1.046 -1.693 0.00 0.00 O+0 HETATM 49 C UNK 0 -0.127 0.250 -2.252 0.00 0.00 C+0 HETATM 50 O UNK 0 0.524 1.211 -1.414 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.304 1.831 -0.422 0.00 0.00 C+0 HETATM 52 C UNK 0 0.604 2.380 0.690 0.00 0.00 C+0 HETATM 53 O UNK 0 1.442 1.335 1.213 0.00 0.00 O+0 HETATM 54 C UNK 0 2.757 1.411 0.867 0.00 0.00 C+0 HETATM 55 C UNK 0 3.484 0.195 1.348 0.00 0.00 C+0 HETATM 56 O UNK 0 3.283 2.326 0.248 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.392 0.891 0.114 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.166 1.610 1.110 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.830 0.868 2.035 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.599 1.768 2.954 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.801 -0.349 2.134 0.00 0.00 O+0 HETATM 62 C UNK 0 -2.333 0.479 -1.043 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.815 -0.855 -0.742 0.00 0.00 O+0 HETATM 64 C UNK 0 -4.012 -1.202 -1.281 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.449 -2.535 -0.756 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.624 -0.541 -2.108 0.00 0.00 O+0 HETATM 67 C UNK 0 -1.639 0.509 -2.423 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.752 1.795 -3.038 0.00 0.00 O+0 HETATM 69 C UNK 0 -3.003 2.071 -3.672 0.00 0.00 C+0 HETATM 70 O UNK 0 -3.077 1.317 -4.875 0.00 0.00 O+0 HETATM 71 C UNK 0 -4.238 1.607 -5.672 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.198 0.624 -6.861 0.00 0.00 C+0 HETATM 73 O UNK 0 -5.068 0.946 -7.950 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.511 1.685 -8.952 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.531 1.949 -10.018 0.00 0.00 C+0 HETATM 76 O UNK 0 -3.352 2.086 -8.989 0.00 0.00 O+0 HETATM 77 C UNK 0 -4.272 3.094 -6.057 0.00 0.00 C+0 HETATM 78 O UNK 0 -5.474 3.445 -6.752 0.00 0.00 O+0 HETATM 79 C UNK 0 -4.180 3.980 -4.808 0.00 0.00 C+0 HETATM 80 O UNK 0 -4.090 5.351 -5.246 0.00 0.00 O+0 HETATM 81 C UNK 0 -2.995 3.590 -3.930 0.00 0.00 C+0 HETATM 82 O UNK 0 -3.091 4.255 -2.654 0.00 0.00 O+0 HETATM 83 C UNK 0 -2.205 5.370 -2.524 0.00 0.00 C+0 HETATM 84 O UNK 0 -0.860 4.885 -2.553 0.00 0.00 O+0 HETATM 85 C UNK 0 0.122 5.914 -2.413 0.00 0.00 C+0 HETATM 86 C UNK 0 1.501 5.262 -2.585 0.00 0.00 C+0 HETATM 87 O UNK 0 2.567 6.223 -2.553 0.00 0.00 O+0 HETATM 88 C UNK 0 2.815 6.840 -3.743 0.00 0.00 C+0 HETATM 89 C UNK 0 3.982 7.769 -3.609 0.00 0.00 C+0 HETATM 90 O UNK 0 2.169 6.675 -4.768 0.00 0.00 O+0 HETATM 91 C UNK 0 -0.021 6.588 -1.039 0.00 0.00 C+0 HETATM 92 O UNK 0 0.886 7.680 -0.856 0.00 0.00 O+0 HETATM 93 C UNK 0 -1.443 7.136 -0.897 0.00 0.00 C+0 HETATM 94 O UNK 0 -1.636 7.650 0.432 0.00 0.00 O+0 HETATM 95 C UNK 0 -2.493 6.061 -1.175 0.00 0.00 C+0 HETATM 96 O UNK 0 -3.790 6.675 -1.156 0.00 0.00 O+0 HETATM 97 C UNK 0 1.883 -2.178 -2.880 0.00 0.00 C+0 HETATM 98 O UNK 0 2.079 -2.741 -4.203 0.00 0.00 O+0 HETATM 99 C UNK 0 3.307 -2.554 -4.765 0.00 0.00 C+0 HETATM 100 C UNK 0 3.322 -3.116 -6.153 0.00 0.00 C+0 HETATM 101 O UNK 0 4.259 -2.012 -4.226 0.00 0.00 O+0 HETATM 102 C UNK 0 2.564 -3.056 -1.805 0.00 0.00 C+0 HETATM 103 O UNK 0 3.784 -2.391 -1.401 0.00 0.00 O+0 HETATM 104 C UNK 0 4.902 -3.159 -1.328 0.00 0.00 C+0 HETATM 105 C UNK 0 6.083 -2.313 -0.964 0.00 0.00 C+0 HETATM 106 O UNK 0 4.957 -4.362 -1.545 0.00 0.00 O+0 HETATM 107 C UNK 0 0.603 -3.969 2.236 0.00 0.00 C+0 HETATM 108 O UNK 0 -0.373 -3.220 1.496 0.00 0.00 O+0 HETATM 109 C UNK 0 0.417 -3.642 3.725 0.00 0.00 C+0 HETATM 110 O UNK 0 -0.843 -4.198 4.151 0.00 0.00 O+0 HETATM 111 C UNK 0 -1.913 -3.254 4.096 0.00 0.00 C+0 HETATM 112 O UNK 0 -2.023 -2.648 5.384 0.00 0.00 O+0 HETATM 113 C UNK 0 -3.010 -1.615 5.412 0.00 0.00 C+0 HETATM 114 C UNK 0 -2.910 -0.915 6.776 0.00 0.00 C+0 HETATM 115 O UNK 0 -3.327 0.459 6.673 0.00 0.00 O+0 HETATM 116 C UNK 0 -4.439 0.820 7.364 0.00 0.00 C+0 HETATM 117 C UNK 0 -4.686 2.288 7.196 0.00 0.00 C+0 HETATM 118 O UNK 0 -5.154 0.072 8.013 0.00 0.00 O+0 HETATM 119 C UNK 0 -4.408 -2.210 5.149 0.00 0.00 C+0 HETATM 120 O UNK 0 -5.360 -1.124 5.069 0.00 0.00 O+0 HETATM 121 C UNK 0 -6.628 -1.390 5.490 0.00 0.00 C+0 HETATM 122 C UNK 0 -7.494 -0.182 5.306 0.00 0.00 C+0 HETATM 123 O UNK 0 -7.028 -2.465 5.913 0.00 0.00 O+0 HETATM 124 C UNK 0 -4.397 -2.998 3.822 0.00 0.00 C+0 HETATM 125 O UNK 0 -5.604 -3.797 3.701 0.00 0.00 O+0 HETATM 126 C UNK 0 -6.599 -3.317 2.912 0.00 0.00 C+0 HETATM 127 C UNK 0 -7.752 -4.273 2.905 0.00 0.00 C+0 HETATM 128 O UNK 0 -6.574 -2.262 2.292 0.00 0.00 O+0 HETATM 129 C UNK 0 -3.220 -3.980 3.742 0.00 0.00 C+0 HETATM 130 O UNK 0 -3.172 -4.467 2.375 0.00 0.00 O+0 HETATM 131 C UNK 0 -2.731 -5.737 2.189 0.00 0.00 C+0 HETATM 132 C UNK 0 -2.688 -6.044 0.722 0.00 0.00 C+0 HETATM 133 O UNK 0 -2.436 -6.538 3.062 0.00 0.00 O+0 HETATM 134 H UNK 0 -0.938 -6.342 8.735 0.00 0.00 H+0 HETATM 135 H UNK 0 0.445 -7.423 8.993 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.757 -7.802 7.748 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.098 -5.820 6.445 0.00 0.00 H+0 HETATM 138 H UNK 0 1.290 -6.885 6.702 0.00 0.00 H+0 HETATM 139 H UNK 0 1.975 -5.448 8.673 0.00 0.00 H+0 HETATM 140 H UNK 0 0.635 -4.359 8.293 0.00 0.00 H+0 HETATM 141 H UNK 0 2.991 -4.983 6.418 0.00 0.00 H+0 HETATM 142 H UNK 0 3.527 -3.607 8.493 0.00 0.00 H+0 HETATM 143 H UNK 0 2.296 -2.439 7.990 0.00 0.00 H+0 HETATM 144 H UNK 0 4.811 -3.182 6.419 0.00 0.00 H+0 HETATM 145 H UNK 0 3.568 -2.062 5.848 0.00 0.00 H+0 HETATM 146 H UNK 0 5.012 -1.659 8.507 0.00 0.00 H+0 HETATM 147 H UNK 0 3.982 -0.509 7.662 0.00 0.00 H+0 HETATM 148 H UNK 0 6.356 0.063 7.450 0.00 0.00 H+0 HETATM 149 H UNK 0 6.731 -1.519 6.780 0.00 0.00 H+0 HETATM 150 H UNK 0 5.423 -1.027 4.747 0.00 0.00 H+0 HETATM 151 H UNK 0 4.875 0.510 5.421 0.00 0.00 H+0 HETATM 152 H UNK 0 7.817 -0.205 4.953 0.00 0.00 H+0 HETATM 153 H UNK 0 7.190 1.360 5.470 0.00 0.00 H+0 HETATM 154 H UNK 0 6.638 -0.005 2.780 0.00 0.00 H+0 HETATM 155 H UNK 0 5.929 1.534 3.283 0.00 0.00 H+0 HETATM 156 H UNK 0 8.946 1.022 3.158 0.00 0.00 H+0 HETATM 157 H UNK 0 8.162 2.567 3.454 0.00 0.00 H+0 HETATM 158 H UNK 0 8.068 0.941 0.865 0.00 0.00 H+0 HETATM 159 H UNK 0 9.047 2.373 1.171 0.00 0.00 H+0 HETATM 160 H UNK 0 6.014 2.211 0.882 0.00 0.00 H+0 HETATM 161 H UNK 0 6.783 3.602 1.631 0.00 0.00 H+0 HETATM 162 H UNK 0 6.360 4.042 -0.736 0.00 0.00 H+0 HETATM 163 H UNK 0 8.068 4.098 -0.358 0.00 0.00 H+0 HETATM 164 H UNK 0 8.390 1.810 -1.308 0.00 0.00 H+0 HETATM 165 H UNK 0 7.857 3.007 -2.463 0.00 0.00 H+0 HETATM 166 H UNK 0 6.003 0.949 -1.147 0.00 0.00 H+0 HETATM 167 H UNK 0 6.779 0.779 -2.714 0.00 0.00 H+0 HETATM 168 H UNK 0 4.695 2.877 -1.936 0.00 0.00 H+0 HETATM 169 H UNK 0 5.636 2.968 -3.422 0.00 0.00 H+0 HETATM 170 H UNK 0 4.787 0.734 -4.128 0.00 0.00 H+0 HETATM 171 H UNK 0 3.857 0.595 -2.647 0.00 0.00 H+0 HETATM 172 H UNK 0 3.495 2.923 -4.593 0.00 0.00 H+0 HETATM 173 H UNK 0 2.415 2.442 -3.257 0.00 0.00 H+0 HETATM 174 H UNK 0 1.853 2.797 -6.105 0.00 0.00 H+0 HETATM 175 H UNK 0 0.605 2.203 -4.978 0.00 0.00 H+0 HETATM 176 H UNK 0 1.702 0.506 -7.284 0.00 0.00 H+0 HETATM 177 H UNK 0 -1.819 -1.501 -5.538 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.003 -2.357 -7.071 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.658 -2.795 -5.977 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.683 2.276 -8.274 0.00 0.00 H+0 HETATM 181 H UNK 0 1.447 -5.332 4.641 0.00 0.00 H+0 HETATM 182 H UNK 0 2.869 -5.450 2.636 0.00 0.00 H+0 HETATM 183 H UNK 0 5.154 -4.604 2.997 0.00 0.00 H+0 HETATM 184 H UNK 0 4.711 -4.381 1.296 0.00 0.00 H+0 HETATM 185 H UNK 0 4.483 -2.462 3.368 0.00 0.00 H+0 HETATM 186 H UNK 0 2.184 -2.552 1.849 0.00 0.00 H+0 HETATM 187 H UNK 0 1.470 -2.222 -0.139 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.268 -3.178 -1.807 0.00 0.00 H+0 HETATM 189 H UNK 0 0.761 -4.922 -3.279 0.00 0.00 H+0 HETATM 190 H UNK 0 -0.652 -4.158 -4.085 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.218 -8.495 -3.588 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.063 -7.279 -2.608 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.573 -8.072 -1.988 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.150 -1.825 -3.605 0.00 0.00 H+0 HETATM 195 H UNK 0 0.375 0.332 -3.221 0.00 0.00 H+0 HETATM 196 H UNK 0 -0.786 2.707 -0.873 0.00 0.00 H+0 HETATM 197 H UNK 0 1.194 3.215 0.296 0.00 0.00 H+0 HETATM 198 H UNK 0 0.018 2.783 1.523 0.00 0.00 H+0 HETATM 199 H UNK 0 4.556 0.320 1.179 0.00 0.00 H+0 HETATM 200 H UNK 0 3.318 0.057 2.419 0.00 0.00 H+0 HETATM 201 H UNK 0 3.144 -0.676 0.787 0.00 0.00 H+0 HETATM 202 H UNK 0 -0.926 0.010 0.573 0.00 0.00 H+0 HETATM 203 H UNK 0 -4.226 2.448 2.371 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.253 1.165 3.590 0.00 0.00 H+0 HETATM 205 H UNK 0 -2.907 2.329 3.586 0.00 0.00 H+0 HETATM 206 H UNK 0 -3.192 1.161 -1.029 0.00 0.00 H+0 HETATM 207 H UNK 0 -3.848 -3.325 -1.211 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.502 -2.694 -1.002 0.00 0.00 H+0 HETATM 209 H UNK 0 -4.348 -2.558 0.332 0.00 0.00 H+0 HETATM 210 H UNK 0 -2.054 -0.261 -3.085 0.00 0.00 H+0 HETATM 211 H UNK 0 -3.833 1.805 -3.009 0.00 0.00 H+0 HETATM 212 H UNK 0 -5.140 1.373 -5.090 0.00 0.00 H+0 HETATM 213 H UNK 0 -3.175 0.461 -7.214 0.00 0.00 H+0 HETATM 214 H UNK 0 -4.506 -0.363 -6.495 0.00 0.00 H+0 HETATM 215 H UNK 0 -5.878 1.003 -10.441 0.00 0.00 H+0 HETATM 216 H UNK 0 -6.367 2.514 -9.599 0.00 0.00 H+0 HETATM 217 H UNK 0 -5.075 2.541 -10.816 0.00 0.00 H+0 HETATM 218 H UNK 0 -3.432 3.338 -6.716 0.00 0.00 H+0 HETATM 219 H UNK 0 -5.555 4.418 -6.681 0.00 0.00 H+0 HETATM 220 H UNK 0 -5.113 3.922 -4.233 0.00 0.00 H+0 HETATM 221 H UNK 0 -3.239 5.471 -5.704 0.00 0.00 H+0 HETATM 222 H UNK 0 -2.060 3.866 -4.437 0.00 0.00 H+0 HETATM 223 H UNK 0 -2.378 6.066 -3.354 0.00 0.00 H+0 HETATM 224 H UNK 0 -0.014 6.661 -3.205 0.00 0.00 H+0 HETATM 225 H UNK 0 1.682 4.545 -1.776 0.00 0.00 H+0 HETATM 226 H UNK 0 1.535 4.671 -3.509 0.00 0.00 H+0 HETATM 227 H UNK 0 4.866 7.209 -3.293 0.00 0.00 H+0 HETATM 228 H UNK 0 3.747 8.557 -2.889 0.00 0.00 H+0 HETATM 229 H UNK 0 4.191 8.230 -4.578 0.00 0.00 H+0 HETATM 230 H UNK 0 0.166 5.870 -0.232 0.00 0.00 H+0 HETATM 231 H UNK 0 1.792 7.323 -0.942 0.00 0.00 H+0 HETATM 232 H UNK 0 -1.593 7.992 -1.568 0.00 0.00 H+0 HETATM 233 H UNK 0 -0.874 8.245 0.586 0.00 0.00 H+0 HETATM 234 H UNK 0 -2.491 5.316 -0.368 0.00 0.00 H+0 HETATM 235 H UNK 0 -3.819 7.190 -0.325 0.00 0.00 H+0 HETATM 236 H UNK 0 2.310 -1.168 -2.873 0.00 0.00 H+0 HETATM 237 H UNK 0 3.108 -4.187 -6.121 0.00 0.00 H+0 HETATM 238 H UNK 0 2.587 -2.594 -6.771 0.00 0.00 H+0 HETATM 239 H UNK 0 4.313 -2.971 -6.592 0.00 0.00 H+0 HETATM 240 H UNK 0 2.777 -4.045 -2.228 0.00 0.00 H+0 HETATM 241 H UNK 0 6.912 -2.959 -0.664 0.00 0.00 H+0 HETATM 242 H UNK 0 6.385 -1.715 -1.827 0.00 0.00 H+0 HETATM 243 H UNK 0 5.836 -1.666 -0.119 0.00 0.00 H+0 HETATM 244 H UNK 0 0.379 -5.027 2.051 0.00 0.00 H+0 HETATM 245 H UNK 0 -0.388 -3.610 0.598 0.00 0.00 H+0 HETATM 246 H UNK 0 0.411 -2.552 3.873 0.00 0.00 H+0 HETATM 247 H UNK 0 -1.710 -2.482 3.346 0.00 0.00 H+0 HETATM 248 H UNK 0 -2.772 -0.871 4.644 0.00 0.00 H+0 HETATM 249 H UNK 0 -3.447 -1.473 7.552 0.00 0.00 H+0 HETATM 250 H UNK 0 -1.862 -0.888 7.096 0.00 0.00 H+0 HETATM 251 H UNK 0 -3.827 2.853 7.565 0.00 0.00 H+0 HETATM 252 H UNK 0 -4.872 2.514 6.143 0.00 0.00 H+0 HETATM 253 H UNK 0 -5.567 2.576 7.777 0.00 0.00 H+0 HETATM 254 H UNK 0 -4.669 -2.890 5.971 0.00 0.00 H+0 HETATM 255 H UNK 0 -7.654 -0.004 4.240 0.00 0.00 H+0 HETATM 256 H UNK 0 -8.460 -0.352 5.789 0.00 0.00 H+0 HETATM 257 H UNK 0 -7.030 0.691 5.772 0.00 0.00 H+0 HETATM 258 H UNK 0 -4.340 -2.303 2.976 0.00 0.00 H+0 HETATM 259 H UNK 0 -8.132 -4.405 3.921 0.00 0.00 H+0 HETATM 260 H UNK 0 -7.435 -5.231 2.485 0.00 0.00 H+0 HETATM 261 H UNK 0 -8.555 -3.868 2.283 0.00 0.00 H+0 HETATM 262 H UNK 0 -3.401 -4.816 4.431 0.00 0.00 H+0 HETATM 263 H UNK 0 -2.135 -5.264 0.192 0.00 0.00 H+0 HETATM 264 H UNK 0 -2.169 -6.994 0.566 0.00 0.00 H+0 HETATM 265 H UNK 0 -3.705 -6.123 0.331 0.00 0.00 H+0 CONECT 1 2 134 135 136 CONECT 2 3 1 137 138 CONECT 3 2 4 139 140 CONECT 4 5 31 3 141 CONECT 5 6 4 142 143 CONECT 6 5 7 144 145 CONECT 7 8 6 146 147 CONECT 8 9 7 148 149 CONECT 9 10 8 150 151 CONECT 10 11 9 152 153 CONECT 11 12 10 154 155 CONECT 12 13 11 156 157 CONECT 13 14 12 158 159 CONECT 14 15 13 160 161 CONECT 15 16 14 162 163 CONECT 16 17 15 164 165 CONECT 17 18 16 166 167 CONECT 18 17 19 168 169 CONECT 19 18 20 170 171 CONECT 20 19 21 172 173 CONECT 21 22 20 CONECT 22 23 21 174 175 CONECT 23 24 22 28 176 CONECT 24 23 25 CONECT 25 27 26 24 CONECT 26 25 177 178 179 CONECT 27 25 CONECT 28 29 23 30 CONECT 29 28 CONECT 30 28 180 CONECT 31 32 4 CONECT 32 109 33 31 181 CONECT 33 32 34 CONECT 34 35 33 37 182 CONECT 35 34 36 183 184 CONECT 36 35 185 CONECT 37 34 107 38 186 CONECT 38 37 39 CONECT 39 102 40 38 187 CONECT 40 41 39 CONECT 41 47 40 42 188 CONECT 42 43 41 189 190 CONECT 43 42 44 CONECT 44 43 46 45 CONECT 45 44 191 192 193 CONECT 46 44 CONECT 47 97 41 48 194 CONECT 48 47 49 CONECT 49 67 50 48 195 CONECT 50 51 49 CONECT 51 50 57 52 196 CONECT 52 53 51 197 198 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 199 200 201 CONECT 56 54 CONECT 57 51 62 58 202 CONECT 58 59 57 CONECT 59 58 61 60 CONECT 60 59 203 204 205 CONECT 61 59 CONECT 62 57 67 63 206 CONECT 63 62 64 CONECT 64 63 66 65 CONECT 65 64 207 208 209 CONECT 66 64 CONECT 67 62 49 68 210 CONECT 68 69 67 CONECT 69 81 70 68 211 CONECT 70 69 71 CONECT 71 70 77 72 212 CONECT 72 73 71 213 214 CONECT 73 72 74 CONECT 74 73 76 75 CONECT 75 74 215 216 217 CONECT 76 74 CONECT 77 71 79 78 218 CONECT 78 77 219 CONECT 79 81 77 80 220 CONECT 80 79 221 CONECT 81 79 69 82 222 CONECT 82 81 83 CONECT 83 84 95 82 223 CONECT 84 85 83 CONECT 85 91 84 86 224 CONECT 86 87 85 225 226 CONECT 87 86 88 CONECT 88 87 89 90 CONECT 89 88 227 228 229 CONECT 90 88 CONECT 91 85 93 92 230 CONECT 92 91 231 CONECT 93 95 91 94 232 CONECT 94 93 233 CONECT 95 83 93 96 234 CONECT 96 95 235 CONECT 97 102 47 98 236 CONECT 98 99 97 CONECT 99 98 100 101 CONECT 100 99 237 238 239 CONECT 101 99 CONECT 102 39 97 103 240 CONECT 103 104 102 CONECT 104 103 105 106 CONECT 105 104 241 242 243 CONECT 106 104 CONECT 107 37 109 108 244 CONECT 108 107 245 CONECT 109 32 107 110 246 CONECT 110 111 109 CONECT 111 112 129 110 247 CONECT 112 111 113 CONECT 113 112 119 114 248 CONECT 114 115 113 249 250 CONECT 115 114 116 CONECT 116 115 118 117 CONECT 117 116 251 252 253 CONECT 118 116 CONECT 119 113 124 120 254 CONECT 120 119 121 CONECT 121 120 123 122 CONECT 122 121 255 256 257 CONECT 123 121 CONECT 124 119 129 125 258 CONECT 125 126 124 CONECT 126 125 127 128 CONECT 127 126 259 260 261 CONECT 128 126 CONECT 129 124 111 130 262 CONECT 130 131 129 CONECT 131 130 132 133 CONECT 132 131 263 264 265 CONECT 133 131 CONECT 134 1 CONECT 135 1 CONECT 136 1 CONECT 137 2 CONECT 138 2 CONECT 139 3 CONECT 140 3 CONECT 141 4 CONECT 142 5 CONECT 143 5 CONECT 144 6 CONECT 145 6 CONECT 146 7 CONECT 147 7 CONECT 148 8 CONECT 149 8 CONECT 150 9 CONECT 151 9 CONECT 152 10 CONECT 153 10 CONECT 154 11 CONECT 155 11 CONECT 156 12 CONECT 157 12 CONECT 158 13 CONECT 159 13 CONECT 160 14 CONECT 161 14 CONECT 162 15 CONECT 163 15 CONECT 164 16 CONECT 165 16 CONECT 166 17 CONECT 167 17 CONECT 168 18 CONECT 169 18 CONECT 170 19 CONECT 171 19 CONECT 172 20 CONECT 173 20 CONECT 174 22 CONECT 175 22 CONECT 176 23 CONECT 177 26 CONECT 178 26 CONECT 179 26 CONECT 180 30 CONECT 181 32 CONECT 182 34 CONECT 183 35 CONECT 184 35 CONECT 185 36 CONECT 186 37 CONECT 187 39 CONECT 188 41 CONECT 189 42 CONECT 190 42 CONECT 191 45 CONECT 192 45 CONECT 193 45 CONECT 194 47 CONECT 195 49 CONECT 196 51 CONECT 197 52 CONECT 198 52 CONECT 199 55 CONECT 200 55 CONECT 201 55 CONECT 202 57 CONECT 203 60 CONECT 204 60 CONECT 205 60 CONECT 206 62 CONECT 207 65 CONECT 208 65 CONECT 209 65 CONECT 210 67 CONECT 211 69 CONECT 212 71 CONECT 213 72 CONECT 214 72 CONECT 215 75 CONECT 216 75 CONECT 217 75 CONECT 218 77 CONECT 219 78 CONECT 220 79 CONECT 221 80 CONECT 222 81 CONECT 223 83 CONECT 224 85 CONECT 225 86 CONECT 226 86 CONECT 227 89 CONECT 228 89 CONECT 229 89 CONECT 230 91 CONECT 231 92 CONECT 232 93 CONECT 233 94 CONECT 234 95 CONECT 235 96 CONECT 236 97 CONECT 237 100 CONECT 238 100 CONECT 239 100 CONECT 240 102 CONECT 241 105 CONECT 242 105 CONECT 243 105 CONECT 244 107 CONECT 245 108 CONECT 246 109 CONECT 247 111 CONECT 248 113 CONECT 249 114 CONECT 250 114 CONECT 251 117 CONECT 252 117 CONECT 253 117 CONECT 254 119 CONECT 255 122 CONECT 256 122 CONECT 257 122 CONECT 258 124 CONECT 259 127 CONECT 260 127 CONECT 261 127 CONECT 262 129 CONECT 263 132 CONECT 264 132 CONECT 265 132 MASTER 0 0 0 0 0 0 0 0 265 0 540 0 END SMILES for NP0035774 (agminoside A)[H]OC(=O)[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)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])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0035774 (agminoside A)InChI=1S/C85H132O48/c1-15-30-53(31-28-26-24-22-20-18-16-17-19-21-23-25-27-29-32-108-34-60(79(106)107)114-45(7)92)122-81-72(132-84-76(120-51(13)98)73(117-48(10)95)68(115-46(8)93)57(126-84)37-111-42(4)89)66(105)67(54(33-86)123-81)129-83-77(121-52(14)99)75(119-50(12)97)70(59(128-83)39-113-44(6)91)130-85-78(74(118-49(11)96)69(116-47(9)94)58(127-85)38-112-43(5)90)133-82-71(64(103)62(101)56(125-82)36-110-41(3)88)131-80-65(104)63(102)61(100)55(124-80)35-109-40(2)87/h53-78,80-86,100-105H,15-39H2,1-14H3,(H,106,107)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78-,80+,81-,82+,83+,84+,85+/m1/s1 3D Structure for NP0035774 (agminoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C85H132O48 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1921.9430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1920.78881 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R)-2-(acetyloxy)-3-{[(17R)-17-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}icosyl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R)-2-(acetyloxy)-3-{[(17R)-17-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,4-bis(acetyloxy)-6-[(acetyloxy)methyl]-5-{[(2S,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}icosyl]oxy}propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])O[C@]3([H])O[C@]([H])(C([H])([H])OC(=O)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])OC(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C85H132O48/c1-15-30-53(31-28-26-24-22-20-18-16-17-19-21-23-25-27-29-32-108-34-60(79(106)107)114-45(7)92)122-81-72(132-84-76(120-51(13)98)73(117-48(10)95)68(115-46(8)93)57(126-84)37-111-42(4)89)66(105)67(54(33-86)123-81)129-83-77(121-52(14)99)75(119-50(12)97)70(59(128-83)39-113-44(6)91)130-85-78(74(118-49(11)96)69(116-47(9)94)58(127-85)38-112-43(5)90)133-82-71(64(103)62(101)56(125-82)36-110-41(3)88)131-80-65(104)63(102)61(100)55(124-80)35-109-40(2)87/h53-78,80-86,100-105H,15-39H2,1-14H3,(H,106,107)/t53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65-,66+,67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78-,80+,81-,82+,83+,84+,85+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FPNUFLLDEBJXMU-YMZMBXSLSA-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors |
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| 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 | 27026081 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 50994614 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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