castalagin.cdx Mrv2104 06072104252D 67 75 0 0 0 0 999 V2000 5.2586 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 -9.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -9.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -9.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -8.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -8.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -7.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -7.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -5.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 -6.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 -7.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 -9.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1165 -9.4791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1165 -8.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 -8.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -4.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -5.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -7.4167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -8.2416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -9.8915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -10.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 -10.7166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0330 -9.4997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4844 -7.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6980 -6.6316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0678 -7.8011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4021 -7.7478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3835 -8.7986 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.2393 -9.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2705 -8.7573 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6559 -7.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8653 -8.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4486 -8.7219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2295 -10.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6778 -11.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9333 -12.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7403 -12.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2919 -11.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0365 -11.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5881 -10.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3951 -10.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9468 -9.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6913 -9.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8843 -9.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3327 -9.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5974 -9.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9740 -10.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2752 -9.7691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4728 -10.5336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2747 -8.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7437 -10.1949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8077 -11.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0889 -12.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9538 -13.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3499 -12.8476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0685 -6.9233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7730 -6.9233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8549 -6.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5693 -5.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5693 -4.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8549 -4.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1405 -4.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1405 -5.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4260 -4.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8549 -3.6513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2838 -4.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 7 1 0 0 0 0 4 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 16 5 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 6 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 8 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 16 28 2 0 0 0 0 24 27 1 1 0 0 0 24 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 41 1 0 0 0 0 46 47 1 0 0 0 0 35 48 1 0 0 0 0 47 49 2 0 0 0 0 47 34 1 0 0 0 0 48 50 2 0 0 0 0 48 30 1 0 0 0 0 44 51 1 0 0 0 0 43 52 1 0 0 0 0 42 53 1 0 0 0 0 39 54 1 0 0 0 0 38 55 1 0 0 0 0 37 56 1 0 0 0 0 32 57 1 0 0 0 0 57 58 2 0 0 0 0 57 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 59 1 0 0 0 0 64 9 1 0 0 0 0 63 65 1 0 0 0 0 62 66 1 0 0 0 0 61 67 1 0 0 0 0 M END > PHUB000730 > phytohub > OC1[C@H]2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)O[C@@H]1[C@H]2OC3=O > InChI=1/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31?,34-,35+,36+/s2 > UDYKDZHZAKSYCO-LEIZCLHJNA-N > C41H26O26 > 934.633 > 934.071230957 > 21 > 93 > -2.0124148478171002 > 81.82413653365188 > 0 > 16 > 0 > 0 > (1S,2S,20S,42R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone > 2.74 > 2.0259335789999997 > -2.21 > 0 > -2 > 9 > -4 > 7.396535828736303 > 6.838155491727213 > -6.177204321276063 > 455.1800000000001 > 212.68650000000005 > 0 > 0 > 5.79e+00 g/l > (1S,2S,20S,42R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone > 0 $$$$