Chebulinic acid Mrv2104 06072104312D 69 75 0 0 1 0 999 V2000 16.8402 -11.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0626 -11.7349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6423 -10.1203 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3525 -9.7002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9353 -9.7002 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3525 -8.8878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0675 -10.1518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9353 -8.8878 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6391 -10.9745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6423 -8.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0712 -8.4794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0675 -10.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2311 -8.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7618 -11.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7826 -8.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7746 -11.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3560 -11.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6007 -9.0083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9016 -11.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9879 -12.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4896 -8.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7861 -7.2550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4861 -10.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8894 -8.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9016 -12.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1998 -11.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4896 -9.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2119 -8.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2084 -11.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1867 -9.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8894 -7.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1998 -12.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4774 -11.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2119 -9.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9148 -8.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2084 -12.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9112 -10.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1867 -9.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4795 -8.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4774 -12.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2033 -13.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7659 -11.2857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9003 -9.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2119 -10.5463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6263 -8.0751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9148 -12.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4795 -10.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7572 -9.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7659 -12.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.6298 -9.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7572 -9.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4795 -11.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0457 -8.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0422 -10.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4861 -12.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7793 -12.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0615 -12.6160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.0937 -13.4357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7570 -13.8528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4750 -13.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.7888 -14.7061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1912 -10.1246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3029 -13.8501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0656 -12.5993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3704 -13.0914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3729 -13.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6815 -14.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0666 -14.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8734 -11.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 56 1 0 0 0 0 16 23 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 26 2 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 2 0 0 0 0 25 32 2 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 35 2 0 0 0 0 55 36 1 0 0 0 0 29 37 1 0 0 0 0 30 38 1 0 0 0 0 30 39 2 0 0 0 0 32 40 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 0 0 0 0 34 43 2 0 0 0 0 34 44 1 0 0 0 0 35 45 1 0 0 0 0 36 46 1 0 0 0 0 38 47 2 0 0 0 0 39 48 1 0 0 0 0 40 49 1 0 0 0 0 43 50 1 0 0 0 0 47 51 1 0 0 0 0 47 52 1 0 0 0 0 48 53 1 0 0 0 0 51 54 1 0 0 0 0 8 10 1 0 0 0 0 29 36 2 0 0 0 0 33 40 2 0 0 0 0 35 43 1 0 0 0 0 48 51 2 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 6 0 0 0 55 56 2 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 1 0 0 0 0 60 55 1 0 0 0 0 5 8 1 0 0 0 0 59 61 2 0 0 0 0 6 10 1 0 0 0 0 5 62 1 6 0 0 0 62 2 1 0 0 0 0 3 9 1 1 0 0 0 6 11 1 1 0 0 0 58 63 1 1 0 0 0 57 64 1 0 0 0 0 7 12 1 0 0 0 0 2 64 1 0 0 0 0 8 13 1 1 0 0 0 64 65 1 6 0 0 0 9 14 1 0 0 0 0 65 66 1 0 0 0 0 11 15 1 0 0 0 0 66 67 1 0 0 0 0 12 16 1 0 0 0 0 66 68 2 0 0 0 0 57 69 1 6 0 0 0 M END > PHUB001672 > phytohub > [H][C@@]12[C@H](O)C(=O)OC3=C1C(=CC(O)=C3O)C(=O)O[C@H]1[C@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@H](COC(=O)C3=CC(O)=C(O)C(O)=C3)[C@@H](OC(=O)[C@H]2CC(O)=O)[C@@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 > InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41-/m0/s1 > YGVHOSGNOYKRIH-FJPMMHPYSA-N > C41H32O27 > 956.68 > 956.11309577 > 21 > 100 > -1.3879446617487727 > 85.29645533469824 > 0 > 13 > 0 > 0 > 2-[(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis(3,4,5-trihydroxybenzoyloxy)-7-[(3,4,5-trihydroxybenzoyloxy)methyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.1^{4,8}.0^{16,20}]henicosa-1(19),16(20),17-trien-11-yl]acetic acid > 2.92 > 3.022383389999999 > -2.61 > 1 > -1 > 7 > -2 > 7.559118092381712 > 3.158926682111319 > -4.781475397283797 > 447.0900000000001 > 210.9775000000002 > 12 > 0 > 2.36e+00 g/l > [(4R,5S,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis(3,4,5-trihydroxybenzoyloxy)-7-[(3,4,5-trihydroxybenzoyloxy)methyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.1^{4,8}.0^{16,20}]henicosa-1(19),16(20),17-trien-11-yl]acetic acid > 0 $$$$