Showing NP-Card for 3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate (NP0322641)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-12 01:31:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-12 01:31:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0322641 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate is found in Monochaetia dimorphospora. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0322641 (3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate)Mrv1652309122203312D 59 61 0 0 0 0 999 V2000 1.2205 -15.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 -14.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -14.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -13.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 -12.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -12.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 -11.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4573 -11.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 -12.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 -11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -10.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 -9.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 -8.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 -8.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -8.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 -8.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -7.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -6.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 -5.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 -5.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 -5.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -4.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 -4.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 -5.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -3.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -2.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 -2.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 -3.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -3.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 -4.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 -5.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 -6.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 -5.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 -6.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -7.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 -7.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 -6.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -6.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -6.0711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 -6.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 -8.1336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 -6.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4038 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1183 -6.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8327 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5472 -6.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2617 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9761 -6.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6906 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4051 -6.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -8.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 -8.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -8.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -9.0542 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 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 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 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 21 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 18 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 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 40 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 38 58 1 0 0 0 0 58 59 1 0 0 0 0 M END 3D MOL for NP0322641 (3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate)RDKit 3D 119121 0 0 0 0 0 0 0 0999 V2000 11.6060 -0.4867 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1223 -1.9216 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9187 -2.0046 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3143 -3.3438 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0751 -3.5476 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2107 -2.5378 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 -2.8257 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 -1.7490 -0.8943 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2333 -0.6353 -0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 -2.1829 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -1.0554 -1.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -0.4576 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0892 0.6403 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 1.2927 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 1.0060 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1511 0.0962 1.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3041 1.7637 1.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 1.5668 2.6638 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3574 2.7114 3.6025 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1644 3.7866 2.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 2.9143 4.7608 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6778 3.1716 6.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 2.7179 7.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5948 1.9992 6.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 2.9463 8.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 3.6565 8.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 3.9341 10.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 4.1116 7.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5678 3.8654 6.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 4.4747 5.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 5.1996 5.9891 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3495 2.0822 4.8266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0676 2.2003 3.6622 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5624 3.5496 3.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3745 4.0191 4.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 1.4856 2.5502 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6811 1.8509 1.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5615 0.9997 0.6331 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3107 1.8278 -0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 2.1751 -1.1090 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5695 3.2531 -2.0711 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8717 4.4014 -1.2831 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1889 3.5955 -2.6978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 2.6138 -3.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 2.2280 -4.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 2.8222 -5.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 1.1277 -5.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6024 0.4593 -5.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 -0.6413 -5.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0746 -1.2930 -5.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 -2.4178 -5.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 -2.1641 -6.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 -3.3628 -6.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 -3.6842 -8.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 -4.8976 -8.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0749 0.7909 -1.6806 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3110 0.3546 -2.1884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 0.0699 -0.3710 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4637 -1.1620 -0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9418 0.1187 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5516 -0.1448 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6392 -0.3736 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9697 -2.5453 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8695 -2.2706 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2503 -1.1925 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3287 -1.7745 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9497 -4.1453 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7116 -4.5724 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4945 -1.4802 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6143 -3.8420 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3954 -1.5239 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 0.2159 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 -3.0622 -1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4176 -2.4746 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9504 -0.6938 -2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -0.8807 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 0.9423 -2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 2.1168 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 0.6072 3.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 2.2786 4.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 3.6930 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 3.9394 4.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 1.6412 7.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6824 2.5888 9.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 3.2515 10.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 4.6693 7.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 3.7906 4.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 5.2634 4.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 5.9818 6.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 1.5776 3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 3.4739 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 4.2807 2.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9244 3.2507 4.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6327 0.3914 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0402 0.2751 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 2.4180 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2819 3.0787 -2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6334 5.2201 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 3.6471 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1919 4.6215 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 0.8550 -6.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 0.7402 -4.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 -0.9631 -6.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3963 -0.9798 -4.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 -2.7741 -6.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -3.2826 -5.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4958 -1.2505 -6.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 -2.0377 -5.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6687 -4.2300 -5.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0443 -3.2533 -6.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 -2.8038 -8.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 -3.9415 -7.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -4.6270 -9.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -5.7818 -8.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 -5.1707 -7.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 0.6824 -2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0534 0.7817 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 -0.0156 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 -1.1814 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 55 54 1 0 54 53 1 0 53 52 1 0 52 51 1 0 51 50 1 0 50 49 2 0 49 48 1 0 48 47 2 0 47 45 1 0 45 46 2 0 45 44 1 0 44 43 1 0 43 41 1 0 41 42 1 0 41 40 1 0 40 39 1 0 39 38 1 0 38 37 1 0 37 36 1 0 36 33 1 0 33 34 1 0 34 35 1 0 33 32 1 0 32 21 1 0 21 19 1 0 19 20 1 0 19 18 1 0 18 17 1 0 17 15 1 0 15 16 2 0 15 14 1 0 14 13 2 0 13 12 1 0 12 11 2 0 11 10 1 0 10 8 1 0 8 9 1 0 8 7 1 0 7 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 1 0 2 1 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 38 58 1 0 58 59 1 0 58 56 1 0 56 57 1 0 56 40 1 0 18 36 1 0 29 22 1 0 55113 1 0 55114 1 0 55115 1 0 54111 1 0 54112 1 0 53109 1 0 53110 1 0 52107 1 0 52108 1 0 51105 1 0 51106 1 0 50104 1 0 49103 1 0 48102 1 0 47101 1 0 43 99 1 0 43100 1 0 41 97 1 6 42 98 1 0 40 96 1 1 38 95 1 1 36 94 1 6 33 90 1 1 34 91 1 0 34 92 1 0 35 93 1 0 21 82 1 6 19 80 1 1 20 81 1 0 18 79 1 1 14 78 1 0 13 77 1 0 12 76 1 0 11 75 1 0 10 73 1 0 10 74 1 0 8 71 1 6 9 72 1 0 7 70 1 0 6 69 1 0 5 68 1 0 4 67 1 0 3 65 1 0 3 66 1 0 2 63 1 0 2 64 1 0 1 60 1 0 1 61 1 0 1 62 1 0 24 83 1 0 25 84 1 0 27 85 1 0 28 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 58118 1 1 59119 1 0 56116 1 6 57117 1 0 M END 3D SDF for NP0322641 (3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate)Mrv1652309122203312D 59 61 0 0 0 0 999 V2000 1.2205 -15.5316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 -14.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 -14.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -13.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 -12.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 -12.6031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 -11.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4573 -11.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 -12.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 -11.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -10.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 -9.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 -8.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 -8.1673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -8.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 -8.7485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -7.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -6.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 -5.9063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 -5.8200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0159 -5.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3515 -4.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 -4.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6569 -5.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -3.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -2.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 -2.2241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 -3.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -3.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -3.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 -4.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 -5.3251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -6.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 -6.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 -5.4975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 -6.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -7.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8112 -7.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 -6.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -6.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 -6.0711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2604 -6.8961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9748 -8.1336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6893 -6.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4038 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1183 -6.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8327 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5472 -6.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2617 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9761 -6.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6906 -7.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4051 -6.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -8.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 -8.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -8.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -9.0542 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 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 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 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 22 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 21 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 18 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 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 40 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 38 58 1 0 0 0 0 58 59 1 0 0 0 0 M END > <DATABASE_ID> NP0322641 > <DATABASE_NAME> NP-MRD > <SMILES> CCCCC\C=C\C=C\C(=O)OCC(O)C1OC(OC2C(CO)OC(C(O)C2OC(=O)\C=C/C=C/CC(O)\C=C\C=C/CCC)C2=C(O)C=C(O)C=C2CO)C(O)C1O > <INCHI_IDENTIFIER> InChI=1S/C43H60O16/c1-3-5-7-9-10-12-16-20-33(50)55-26-31(49)39-36(52)37(53)43(58-39)59-40-32(25-45)56-41(35-27(24-44)22-29(47)23-30(35)48)38(54)42(40)57-34(51)21-17-13-15-19-28(46)18-14-11-8-6-4-2/h8,10-18,20-23,28,31-32,36-49,52-54H,3-7,9,19,24-26H2,1-2H3/b11-8-,12-10+,15-13+,18-14+,20-16+,21-17- > <INCHI_KEY> PIUMRJOLAWVICO-RIWFTRCLSA-N > <FORMULA> C43H60O16 > <MOLECULAR_WEIGHT> 832.937 > <EXACT_MASS> 832.388135852 > <JCHEM_ACCEPTOR_COUNT> 14 > <JCHEM_ATOM_COUNT> 119 > <JCHEM_AVERAGE_POLARIZABILITY> 87.00843149261159 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(5-{2-[(2E,4E)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2Z,4E,8E,10Z)-7-hydroxytetradeca-2,4,8,10-tetraenoate > <JCHEM_LOGP> 4.139983291666666 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 10.335933076196234 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.7938287246625 > <JCHEM_PKA_STRONGEST_BASIC> -2.89889091738592 > <JCHEM_POLAR_SURFACE_AREA> 262.35999999999996 > <JCHEM_REFRACTIVITY> 220.91060000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 25 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> 3-[(5-{2-[(2E,4E)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2Z,4E,8E,10Z)-7-hydroxytetradeca-2,4,8,10-tetraenoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0322641 (3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate)PDB for NP0322641 (3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate)HEADER PROTEIN 12-SEP-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 12-SEP-22 0 HETATM 1 C UNK 0 2.278 -28.992 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.183 -27.746 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.557 -26.340 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.462 -25.094 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 2.836 -23.687 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.304 -23.526 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.678 -22.119 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.854 -21.958 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.759 -23.204 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.480 -20.551 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.575 -19.305 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.201 -17.898 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.296 -16.652 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.922 -15.246 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.454 -15.085 0.000 0.00 0.00 C+0 HETATM 16 O UNK 0 -3.359 -16.331 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -3.080 -13.678 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -2.175 -12.432 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.802 -11.025 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.333 -10.864 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 -1.896 -9.779 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.523 -8.372 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.054 -8.211 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 -4.959 -9.457 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 -4.681 -6.804 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.775 -5.559 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -4.402 -4.152 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 -2.244 -5.720 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.618 -7.126 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.086 -7.287 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 0.540 -8.694 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -0.365 -9.940 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 0.262 -11.347 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 1.793 -11.508 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 2.698 -10.262 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.644 -12.593 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.017 -14.000 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 1.514 -14.161 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 2.545 -13.016 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 3.952 -13.643 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 5.285 -12.873 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 5.285 -11.333 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 6.619 -13.643 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 7.953 -12.873 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 9.286 -13.643 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 9.286 -15.183 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 10.620 -12.873 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 11.954 -13.643 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 13.287 -12.873 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 14.621 -13.643 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 15.955 -12.873 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 17.288 -13.643 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 18.622 -12.873 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 19.956 -13.643 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 21.289 -12.873 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 3.791 -15.174 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 4.935 -16.205 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 2.284 -15.494 0.000 0.00 0.00 C+0 HETATM 59 O UNK 0 1.658 -16.901 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 CONECT 12 11 13 CONECT 13 12 14 CONECT 14 13 15 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 CONECT 18 17 19 36 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 32 CONECT 22 21 23 29 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 CONECT 29 28 22 30 CONECT 30 29 31 CONECT 31 30 CONECT 32 21 33 CONECT 33 32 34 36 CONECT 34 33 35 CONECT 35 34 CONECT 36 33 18 37 CONECT 37 36 38 CONECT 38 37 39 58 CONECT 39 38 40 CONECT 40 39 41 56 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 CONECT 44 43 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 CONECT 56 40 57 58 CONECT 57 56 CONECT 58 56 38 59 CONECT 59 58 MASTER 0 0 0 0 0 0 0 0 59 0 122 0 END 3D PDB for NP0322641 (3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate)SMILES for NP0322641 (3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate)CCCCC\C=C\C=C\C(=O)OCC(O)C1OC(OC2C(CO)OC(C(O)C2OC(=O)\C=C/C=C/CC(O)\C=C\C=C/CCC)C2=C(O)C=C(O)C=C2CO)C(O)C1O INCHI for NP0322641 (3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate)InChI=1S/C43H60O16/c1-3-5-7-9-10-12-16-20-33(50)55-26-31(49)39-36(52)37(53)43(58-39)59-40-32(25-45)56-41(35-27(24-44)22-29(47)23-30(35)48)38(54)42(40)57-34(51)21-17-13-15-19-28(46)18-14-11-8-6-4-2/h8,10-18,20-23,28,31-32,36-49,52-54H,3-7,9,19,24-26H2,1-2H3/b11-8-,12-10+,15-13+,18-14+,20-16+,21-17- Structure for NP0322641 (3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate)3D Structure for NP0322641 (3-[(5-{2-[(2e,4e)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2z,4e,8e,10z)-7-hydroxytetradeca-2,4,8,10-tetraenoate) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C43H60O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 832.9370 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 832.38814 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[(5-{2-[(2E,4E)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2Z,4E,8E,10Z)-7-hydroxytetradeca-2,4,8,10-tetraenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-[(5-{2-[(2E,4E)-deca-2,4-dienoyloxy]-1-hydroxyethyl}-3,4-dihydroxyoxolan-2-yl)oxy]-6-[2,4-dihydroxy-6-(hydroxymethyl)phenyl]-5-hydroxy-2-(hydroxymethyl)oxan-4-yl (2Z,4E,8E,10Z)-7-hydroxytetradeca-2,4,8,10-tetraenoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC\C=C\C=C\C(=O)OCC(O)C1OC(OC2C(CO)OC(C(O)C2OC(=O)\C=C/C=C/CC(O)\C=C\C=C/CCC)C2=C(O)C=C(O)C=C2CO)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C43H60O16/c1-3-5-7-9-10-12-16-20-33(50)55-26-31(49)39-36(52)37(53)43(58-39)59-40-32(25-45)56-41(35-27(24-44)22-29(47)23-30(35)48)38(54)42(40)57-34(51)21-17-13-15-19-28(46)18-14-11-8-6-4-2/h8,10-18,20-23,28,31-32,36-49,52-54H,3-7,9,19,24-26H2,1-2H3/b11-8-,12-10+,15-13+,18-14+,20-16+,21-17- | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PIUMRJOLAWVICO-RIWFTRCLSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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