Showing NP-Card for 6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid (NP0244622)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-07 05:28:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-07 05:28:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0244622 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid is found in Penares sollasi. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)Mrv1652309072207282D 59 61 0 0 0 0 999 V2000 -13.5577 -15.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7372 -15.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1852 -15.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3567 -14.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5178 -16.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9047 -17.0475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3247 -16.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6603 -17.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4808 -17.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8163 -18.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9657 -16.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 36 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 30 51 1 0 0 0 0 51 52 1 0 0 0 0 5 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 2 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 M END 3D MOL for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)RDKit 3D 128130 0 0 0 0 0 0 0 0999 V2000 14.2934 -0.5909 2.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7551 -0.3666 1.3102 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3620 0.8887 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7229 2.0369 1.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4250 0.6266 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8285 1.5100 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0798 2.8597 -0.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9150 1.1215 -2.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5249 1.6662 -1.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5758 1.2712 -2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 1.7260 -2.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 1.1475 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5721 -0.3431 -1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0158 -0.9242 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6071 -0.9442 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 0.1682 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1169 0.5782 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.6023 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2157 -1.0451 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 0.0499 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 -0.3236 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 -0.7459 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 -1.0789 2.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 -2.0962 2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 -2.1753 1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5623 -1.1780 2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3163 0.2276 1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2804 0.2407 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5631 -0.1266 -0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5008 0.8387 -0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3409 0.3303 0.9615 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4482 1.1071 1.2048 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1673 2.4655 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1687 3.2434 1.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9452 2.9963 1.9763 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3851 1.1196 0.0043 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4811 0.2975 0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6978 0.8920 -0.0061 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.4190 0.1919 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5066 -1.1166 -0.5127 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.9186 -2.0108 -1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1575 -1.5833 -2.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5842 -1.1121 0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.6549 -2.4234 1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1366 -0.2548 1.7236 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.2579 0.0772 2.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4566 1.0059 1.2868 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6169 1.4188 2.2948 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6275 0.5605 -1.2069 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4747 -0.8118 -1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2577 1.2342 -1.2614 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5984 0.8415 -2.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3195 -0.8203 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3954 -1.4842 -0.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5167 -1.3554 0.3165 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6377 -1.7087 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1621 -0.5939 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4835 0.4888 -0.8364 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3279 -0.6714 -2.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1434 -1.2809 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4354 -0.9814 3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5397 0.3970 3.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0691 3.1256 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2173 1.6074 -3.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8897 0.0592 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6345 2.7638 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2564 1.2728 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9200 1.7731 -3.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6555 0.1741 -3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5754 1.4376 -3.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1828 2.8264 -2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3270 1.5053 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 1.6027 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5884 -0.7720 -1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9425 -0.7268 -2.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 -2.0022 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5692 -0.4236 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5208 -1.4019 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 -1.8317 -0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 1.1126 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 -0.0394 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 0.8283 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 1.4221 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0406 -1.3889 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 -0.2908 -2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6609 -1.8493 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 -1.5124 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 0.3923 -1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8061 0.9278 -0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 -1.1142 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 0.5727 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 0.0968 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4375 -1.5771 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -0.0957 3.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 -1.4190 3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 -2.3952 3.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 -3.0916 2.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2778 -2.2064 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9849 -3.1941 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -1.2041 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4265 -1.5401 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 0.6527 1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1590 0.8714 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9862 1.2110 -0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -0.5444 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9652 1.6795 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0140 0.5689 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6198 3.9088 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6568 2.1508 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5547 1.9570 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5821 -1.4547 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1477 -1.9791 -2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9848 -3.0785 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2199 -0.6077 -2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5308 -0.8035 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3050 -2.3928 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4417 -0.8585 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2321 1.0132 2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2423 1.8056 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8388 1.0469 3.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1841 0.8846 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3712 -1.1687 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4552 2.3362 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0750 0.1169 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1561 -2.2787 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2459 -2.4851 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4617 -2.2632 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1591 -1.0409 -3.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 55 1 0 55 56 1 0 56 57 1 0 57 59 1 0 57 58 2 0 55 53 1 0 53 54 2 0 53 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 40 43 1 0 43 44 1 0 43 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 36 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 32 33 1 0 33 35 1 0 33 34 2 0 5 3 1 0 3 4 2 0 3 2 1 0 51 30 1 0 47 38 1 0 1 60 1 0 1 61 1 0 1 62 1 0 55125 1 1 56126 1 0 56127 1 0 59128 1 0 7 63 1 0 8 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 18 84 1 0 18 85 1 0 19 86 1 0 19 87 1 0 20 88 1 0 20 89 1 0 21 90 1 0 21 91 1 0 22 92 1 0 22 93 1 0 23 94 1 0 23 95 1 0 24 96 1 0 24 97 1 0 25 98 1 0 25 99 1 0 26100 1 0 26101 1 0 27102 1 0 27103 1 0 28104 1 0 28105 1 0 30106 1 1 32107 1 1 36109 1 6 38110 1 6 40111 1 1 41112 1 0 41113 1 0 42114 1 0 43115 1 6 44116 1 0 45117 1 1 46118 1 0 47119 1 6 48120 1 0 49121 1 6 50122 1 0 51123 1 6 52124 1 0 35108 1 0 M END 3D SDF for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)Mrv1652309072207282D 59 61 0 0 0 0 999 V2000 -13.5577 -15.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7372 -15.9525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1852 -15.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3567 -14.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -18.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -15.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -16.9125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -17.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5178 -16.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9047 -17.0475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3247 -16.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6603 -17.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4808 -17.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8163 -18.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.9657 -16.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 38 47 1 0 0 0 0 47 48 1 0 0 0 0 36 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 30 51 1 0 0 0 0 51 52 1 0 0 0 0 5 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 2 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 M END > <DATABASE_ID> NP0244622 > <DATABASE_NAME> NP-MRD > <SMILES> CN1C(CC(O)=O)C(=O)\C(=C(\O)CCCCCCCCCCCCCCCCCCCCCOC2OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)=O)C1=O > <INCHI_IDENTIFIER> InChI=1S/C41H69NO17/c1-42-25(23-28(45)46)30(47)29(38(42)53)26(44)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-56-40-35(52)33(50)36(37(59-40)39(54)55)58-41-34(51)32(49)31(48)27(24-43)57-41/h25,27,31-37,40-41,43-44,48-52H,2-24H2,1H3,(H,45,46)(H,54,55)/b29-26- > <INCHI_KEY> CJFCEPSLGAUQNN-WCTVFOPTSA-N > <FORMULA> C41H69NO17 > <MOLECULAR_WEIGHT> 847.993 > <EXACT_MASS> 847.456549766 > <JCHEM_ACCEPTOR_COUNT> 17 > <JCHEM_ATOM_COUNT> 128 > <JCHEM_AVERAGE_POLARIZABILITY> 94.9103433890859 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 6-({22-[(3E)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <JCHEM_LOGP> 3.511685342000001 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 4.118781728139272 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.340863280252496 > <JCHEM_PKA_STRONGEST_BASIC> -3.69336399445967 > <JCHEM_POLAR_SURFACE_AREA> 290.51 > <JCHEM_REFRACTIVITY> 208.8651000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 29 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 6-({22-[(3E)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)PDB for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)HEADER PROTEIN 07-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 07-SEP-22 0 HETATM 1 C UNK 0 -25.308 -29.617 0.000 0.00 0.00 C+0 HETATM 2 N UNK 0 -23.776 -29.778 0.000 0.00 0.00 N+0 HETATM 3 C UNK 0 -22.746 -28.634 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 -23.066 -27.127 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 -21.339 -29.260 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -20.005 -28.490 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -20.005 -26.950 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -18.672 -29.260 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -17.338 -28.490 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -16.004 -29.260 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -14.670 -28.490 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -13.337 -29.260 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -12.003 -28.490 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.669 -29.260 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -9.336 -28.490 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -8.002 -29.260 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -6.668 -28.490 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.335 -29.260 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -4.001 -28.490 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.667 -29.260 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.334 -28.490 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 -29.260 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 1.334 -28.490 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.667 -29.260 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 4.001 -28.490 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.335 -29.260 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.668 -28.490 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 8.002 -29.260 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 9.336 -28.490 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 10.669 -29.260 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 10.669 -30.800 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 12.003 -31.570 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 12.003 -33.110 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 13.337 -33.880 0.000 0.00 0.00 O+0 HETATM 35 O UNK 0 10.669 -33.880 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 13.337 -30.800 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 14.670 -31.570 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 16.004 -30.800 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 16.004 -29.260 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 17.338 -28.490 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 17.338 -26.950 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 18.672 -26.180 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 18.672 -29.260 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 20.005 -28.490 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 18.672 -30.800 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 20.005 -31.570 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 17.338 -31.570 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 17.338 -33.110 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 13.337 -29.260 0.000 0.00 0.00 C+0 HETATM 50 O UNK 0 14.670 -28.490 0.000 0.00 0.00 O+0 HETATM 51 C UNK 0 12.003 -28.490 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 12.003 -26.950 0.000 0.00 0.00 O+0 HETATM 53 C UNK 0 -21.500 -30.792 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 -20.355 -31.822 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -23.006 -31.112 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -23.633 -32.519 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -25.164 -32.680 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -25.790 -34.086 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 -26.069 -31.434 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 55 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 53 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 CONECT 24 23 25 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 29 CONECT 29 28 30 CONECT 30 29 31 51 CONECT 31 30 32 CONECT 32 31 33 36 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 32 37 49 CONECT 37 36 38 CONECT 38 37 39 47 CONECT 39 38 40 CONECT 40 39 41 43 CONECT 41 40 42 CONECT 42 41 CONECT 43 40 44 45 CONECT 44 43 CONECT 45 43 46 47 CONECT 46 45 CONECT 47 45 38 48 CONECT 48 47 CONECT 49 36 50 51 CONECT 50 49 CONECT 51 49 30 52 CONECT 52 51 CONECT 53 5 54 55 CONECT 54 53 CONECT 55 53 2 56 CONECT 56 55 57 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 MASTER 0 0 0 0 0 0 0 0 59 0 122 0 END 3D PDB for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)SMILES for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)CN1C(CC(O)=O)C(=O)\C(=C(\O)CCCCCCCCCCCCCCCCCCCCCOC2OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)=O)C1=O INCHI for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)InChI=1S/C41H69NO17/c1-42-25(23-28(45)46)30(47)29(38(42)53)26(44)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-56-40-35(52)33(50)36(37(59-40)39(54)55)58-41-34(51)32(49)31(48)27(24-43)57-41/h25,27,31-37,40-41,43-44,48-52H,2-24H2,1H3,(H,45,46)(H,54,55)/b29-26- Structure for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)3D Structure for NP0244622 (6-({22-[(3e)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C41H69NO17 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 847.9930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 847.45655 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 6-({22-[(3E)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 6-({22-[(3E)-5-(carboxymethyl)-1-methyl-2,4-dioxopyrrolidin-3-ylidene]-22-hydroxydocosyl}oxy)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CN1C(CC(O)=O)C(=O)\C(=C(\O)CCCCCCCCCCCCCCCCCCCCCOC2OC(C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)=O)C1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C41H69NO17/c1-42-25(23-28(45)46)30(47)29(38(42)53)26(44)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-56-40-35(52)33(50)36(37(59-40)39(54)55)58-41-34(51)32(49)31(48)27(24-43)57-41/h25,27,31-37,40-41,43-44,48-52H,2-24H2,1H3,(H,45,46)(H,54,55)/b29-26- | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CJFCEPSLGAUQNN-WCTVFOPTSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|