Showing NP-Card for (8e,20e,24e)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid (NP0330879)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2022-09-12 16:39:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2022-09-12 16:39:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0330879 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (8e,20e,24e)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Actinoplanic acid B is also known as actinoplanate b. It was first documented in 1995 (PMID: 7546601). Based on a literature review very few articles have been published on Actinoplanic acid B. | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0330879 ((8e,20e,24e)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid)Mrv1652309122218392D 64 63 0 0 0 0 999 V2000 -0.5328 -3.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 -4.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -5.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 -5.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -5.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -5.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 -6.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6637 -6.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 -7.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 -4.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 -5.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 -4.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -4.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 -3.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -2.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 -3.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 -2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 -1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 -1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 -0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 -0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -1.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 0.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3349 0.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6627 0.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4823 0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8101 1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6296 1.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9575 2.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7770 2.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1048 3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9244 3.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2522 4.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7605 4.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0718 4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3996 5.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2191 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7109 4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5470 6.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3665 6.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6943 6.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5139 6.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8417 7.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0056 6.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8582 5.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6778 5.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5304 4.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9740 0.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7935 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1214 1.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2853 -0.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1048 -0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5966 -0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4161 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7439 0.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9078 -1.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4326 0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2522 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9409 1.2728 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 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 10 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 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 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 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 45 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 31 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 57 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 M END 3D MOL for NP0330879 ((8e,20e,24e)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid)RDKit 3D 146145 0 0 0 0 0 0 0 0999 V2000 -13.2361 1.8550 -2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2027 1.1960 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7131 1.2218 0.2539 C 0 0 1 0 0 0 0 0 0 0 0 0 -13.9833 0.4503 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7540 0.3066 1.4800 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.0468 -0.3821 2.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9619 -0.5370 1.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1238 -1.6249 1.7375 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8705 -0.1055 0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6319 0.6413 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1715 1.3710 1.9946 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0948 -0.7018 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9123 -0.9626 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6282 -0.3141 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4750 1.1523 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5957 -1.0512 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2542 -0.6612 1.3563 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9888 0.6831 1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2983 -1.1952 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8682 -0.9604 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 -1.4765 1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 -0.3051 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 -0.0778 -0.1619 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0811 -0.7571 -1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2845 1.3409 -0.1507 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5951 1.9543 -1.3949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0247 1.7200 0.3954 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1577 3.2342 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 1.0957 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 1.3479 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 0.5728 -2.0970 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9875 0.9712 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2539 0.2462 -1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3418 -1.1730 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4738 -1.3198 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8045 -0.8853 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7978 -0.5224 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1643 -0.0754 0.3715 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0718 -0.1693 1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3513 1.2917 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5855 2.0482 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8798 1.4872 -0.3124 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9784 1.1378 -1.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5852 0.5586 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0357 1.0020 1.8927 C 0 0 2 0 0 0 0 0 0 0 0 0 14.0149 2.0933 1.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7195 3.4065 1.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5065 3.9759 0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5836 4.1584 1.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4317 -0.1585 2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3247 -1.3120 2.3198 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9050 0.0890 4.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -0.8044 -2.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -1.5537 -3.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1751 -0.8099 -4.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 -2.9279 -3.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9232 -4.0279 -2.4456 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2064 -4.0243 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 -3.1046 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 -2.4325 0.1358 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4082 -2.9148 0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 -4.5225 -2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2159 -4.0648 -3.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 -5.4664 -1.3327 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6959 2.3239 -2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8684 1.0601 -2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8396 2.6008 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1389 0.1209 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2667 1.7114 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8769 2.2839 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6510 0.9594 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8141 -0.5751 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2191 1.2741 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5547 -1.3092 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7979 -0.7066 3.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4068 0.3441 3.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0388 0.8633 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8685 -1.1184 1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9327 -1.3851 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0079 -0.6390 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7400 -2.0868 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6482 1.4888 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3859 1.5869 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4937 1.5536 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8131 -2.1652 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0111 -1.3589 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 0.6017 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6298 0.9715 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 1.4989 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5369 -2.2888 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5819 -0.7501 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -2.3815 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9816 -1.8725 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5437 -0.7993 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 0.0694 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 -0.6864 0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -1.0180 -1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 -1.6912 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 -0.1336 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 1.8610 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 2.9340 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 1.4807 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 3.5789 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 3.5973 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8155 3.6620 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 0.0777 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 1.6790 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 2.4348 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 1.2174 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 0.8510 -3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 0.9740 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2002 2.0600 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 0.2250 -2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 0.8874 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -1.7298 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2099 -1.6379 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 -2.3308 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7279 -0.6369 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9175 -0.8840 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7446 -0.5401 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9074 -0.8350 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9403 -1.2369 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3020 0.4828 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0621 0.1331 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5069 1.9129 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0511 1.3394 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6400 2.2325 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4212 3.0899 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5688 2.4557 -0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0305 0.8472 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7777 1.9969 -2.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3545 0.2531 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9578 -0.3748 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5145 0.1181 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0888 1.3868 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3090 2.2140 3.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9828 1.7416 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1567 4.7389 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5348 0.8524 4.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6857 -2.9422 -3.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 -3.2441 -4.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4822 -4.9580 -3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -5.0826 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0856 -3.9718 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 -3.7831 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4599 -5.5507 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 9 1 0 7 8 2 0 3 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 49 1 0 47 48 2 0 45 50 1 0 50 52 1 0 50 51 2 0 31 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 61 1 0 59 60 2 0 57 62 1 0 62 64 1 0 62 63 2 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 1 4 71 1 0 4 72 1 0 5 73 1 1 6 74 1 0 6 75 1 0 6 76 1 0 9 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 15 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 17 86 1 1 18 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 21 92 1 0 21 93 1 0 21 94 1 0 22 95 1 0 23 96 1 1 24 97 1 0 24 98 1 0 24 99 1 0 25100 1 1 26101 1 0 27102 1 1 28103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 6 32111 1 0 32112 1 0 33113 1 0 33114 1 0 34115 1 0 34116 1 0 35117 1 0 35118 1 0 36119 1 0 37120 1 0 38121 1 6 39122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 42129 1 6 43130 1 0 43131 1 0 43132 1 0 44133 1 0 44134 1 0 45135 1 1 46136 1 0 46137 1 0 49138 1 0 52139 1 0 56140 1 0 56141 1 0 57142 1 6 58143 1 0 58144 1 0 61145 1 0 64146 1 0 M END 3D SDF for NP0330879 ((8e,20e,24e)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid)Mrv1652309122218392D 64 63 0 0 0 0 999 V2000 -0.5328 -3.6481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8607 -4.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -5.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 -5.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -5.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -5.2569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 -6.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6637 -6.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 -7.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4506 -4.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9424 -5.6354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 -4.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -4.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 -3.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -2.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 -3.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 -2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -1.8501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 -2.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 -1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0401 -1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3679 -0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8762 -0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6792 -1.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5153 0.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0236 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3349 0.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6627 0.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4823 0.9889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8101 1.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6296 1.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9575 2.5977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7770 2.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1048 3.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9244 3.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2522 4.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7605 4.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0718 4.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3996 5.1528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2191 5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7109 4.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5470 6.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3665 6.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6943 6.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5139 6.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8417 7.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0056 6.2884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8582 5.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6778 5.5314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5304 4.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9740 0.3265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7935 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1214 1.1782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2853 -0.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1048 -0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5966 -0.8091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4161 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7439 0.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9078 -1.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4326 0.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2522 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9409 1.2728 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 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 3 10 1 0 0 0 0 10 11 2 0 0 0 0 10 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 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 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 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 45 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 31 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 61 1 0 0 0 0 57 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 M END > <DATABASE_ID> NP0330879 > <DATABASE_NAME> NP-MRD > <SMILES> CCC(CC(C)C(O)=O)C(=O)CC\C(C)=C\C(C)C\C(C)=C\C(C)C(O)C(C)CCC(CCCC\C=C\C(C)CCC(C)CC(CC(O)=O)C(O)=O)OC(=O)CC(CC(O)=O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C50H82O14/c1-10-39(27-38(9)48(58)59)43(51)22-19-32(3)23-34(5)24-35(6)25-37(8)47(57)36(7)20-21-42(64-46(56)30-41(50(62)63)29-45(54)55)16-14-12-11-13-15-31(2)17-18-33(4)26-40(49(60)61)28-44(52)53/h13,15,23,25,31,33-34,36-42,47,57H,10-12,14,16-22,24,26-30H2,1-9H3,(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)/b15-13+,32-23+,35-25+ > <INCHI_KEY> ULNHXKOPJQIZOP-VWHZZWJESA-N > <FORMULA> C50H82O14 > <MOLECULAR_WEIGHT> 907.192 > <EXACT_MASS> 906.57045732 > <JCHEM_ACCEPTOR_COUNT> 13 > <JCHEM_ATOM_COUNT> 146 > <JCHEM_AVERAGE_POLARIZABILITY> 101.664432420737 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (8E,20E,24E)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid > <JCHEM_LOGP> 10.219901124 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -5 > <JCHEM_PKA> 4.395818632904614 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.81795778237848 > <JCHEM_PKA_STRONGEST_BASIC> -0.7993814109574612 > <JCHEM_POLAR_SURFACE_AREA> 250.09999999999994 > <JCHEM_REFRACTIVITY> 246.3248000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 38 > <JCHEM_RULE_OF_FIVE> 0 > <JCHEM_TRADITIONAL_IUPAC> (8E,20E,24E)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0330879 ((8e,20e,24e)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid)PDB for NP0330879 ((8e,20e,24e)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid)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 -0.995 -6.810 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.607 -8.223 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.689 -9.460 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.301 -10.873 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.830 -11.049 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.748 -9.813 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.442 -12.463 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 -4.972 -12.639 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 -2.524 -13.699 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 0.841 -9.283 0.000 0.00 0.00 C+0 HETATM 11 O UNK 0 1.759 -10.519 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 1.453 -7.870 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 2.983 -7.693 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 3.595 -6.280 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 2.677 -5.043 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 5.125 -6.103 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 5.737 -4.690 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 4.819 -3.453 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.266 -4.513 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 7.878 -3.100 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.960 -1.864 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 9.408 -2.924 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 10.020 -1.510 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 9.102 -0.274 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.550 -1.334 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 12.468 -2.570 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 12.162 0.080 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 11.244 1.316 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 13.692 0.256 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 14.304 1.669 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 15.834 1.846 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 16.445 3.259 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 17.975 3.436 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 18.587 4.849 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 20.117 5.026 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 20.729 6.439 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 22.259 6.616 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 22.871 8.029 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 21.953 9.265 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 24.401 8.205 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 25.013 9.619 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 26.542 9.795 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 27.460 8.559 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 27.154 11.208 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 28.684 11.385 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 29.296 12.798 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 30.826 12.975 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 31.438 14.388 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 31.744 11.738 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 29.602 10.149 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 31.132 10.325 0.000 0.00 0.00 O+0 HETATM 52 O UNK 0 28.990 8.735 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 16.751 0.609 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 18.281 0.786 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 18.893 2.199 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 19.199 -0.450 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 20.729 -0.274 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 21.647 -1.510 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 23.177 -1.334 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 23.789 0.080 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 24.095 -2.570 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 21.341 1.139 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 22.871 1.316 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 20.423 2.376 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 10 CONECT 4 3 5 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 9 CONECT 8 7 CONECT 9 7 CONECT 10 3 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 29 CONECT 28 27 CONECT 29 27 30 CONECT 30 29 31 CONECT 31 30 32 53 CONECT 32 31 33 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 CONECT 37 36 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 46 50 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 CONECT 50 45 51 52 CONECT 51 50 CONECT 52 50 CONECT 53 31 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 CONECT 57 56 58 62 CONECT 58 57 59 CONECT 59 58 60 61 CONECT 60 59 CONECT 61 59 CONECT 62 57 63 64 CONECT 63 62 CONECT 64 62 MASTER 0 0 0 0 0 0 0 0 64 0 126 0 END 3D PDB for NP0330879 ((8e,20e,24e)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid)SMILES for NP0330879 ((8e,20e,24e)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid)CCC(CC(C)C(O)=O)C(=O)CC\C(C)=C\C(C)C\C(C)=C\C(C)C(O)C(C)CCC(CCCC\C=C\C(C)CCC(C)CC(CC(O)=O)C(O)=O)OC(=O)CC(CC(O)=O)C(O)=O INCHI for NP0330879 ((8e,20e,24e)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid)InChI=1S/C50H82O14/c1-10-39(27-38(9)48(58)59)43(51)22-19-32(3)23-34(5)24-35(6)25-37(8)47(57)36(7)20-21-42(64-46(56)30-41(50(62)63)29-45(54)55)16-14-12-11-13-15-31(2)17-18-33(4)26-40(49(60)61)28-44(52)53/h13,15,23,25,31,33-34,36-42,47,57H,10-12,14,16-22,24,26-30H2,1-9H3,(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)/b15-13+,32-23+,35-25+ Structure for NP0330879 ((8e,20e,24e)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid)3D Structure for NP0330879 ((8e,20e,24e)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C50H82O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 907.1920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 906.57046 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (8E,20E,24E)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (8E,20E,24E)-14-[(3,4-dicarboxybutanoyl)oxy]-29-ethyl-18-hydroxy-4,7,17,19,21,23,25,31-octamethyl-28-oxohentriaconta-8,20,24-triene-1,2,31-tricarboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCC(CC(C)C(O)=O)C(=O)CC\C(C)=C\C(C)C\C(C)=C\C(C)C(O)C(C)CCC(CCCC\C=C\C(C)CCC(C)CC(CC(O)=O)C(O)=O)OC(=O)CC(CC(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C50H82O14/c1-10-39(27-38(9)48(58)59)43(51)22-19-32(3)23-34(5)24-35(6)25-37(8)47(57)36(7)20-21-42(64-46(56)30-41(50(62)63)29-45(54)55)16-14-12-11-13-15-31(2)17-18-33(4)26-40(49(60)61)28-44(52)53/h13,15,23,25,31,33-34,36-42,47,57H,10-12,14,16-22,24,26-30H2,1-9H3,(H,52,53)(H,54,55)(H,58,59)(H,60,61)(H,62,63)/b15-13+,32-23+,35-25+ | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ULNHXKOPJQIZOP-VWHZZWJESA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||
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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 101683606 | |||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|