Mrv1572004251618222D 79 84 0 0 1 0 999 V2000 -3.8204 0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 9.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 8.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0076 8.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8483 3.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 1.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 9.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7632 7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4029 4.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5917 8.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5744 5.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 6.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0534 3.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9509 5.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 7.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3432 7.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3634 3.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5285 1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9765 1.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 8.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 7.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6183 4.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 6.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5384 3.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6253 7.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 2.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2364 6.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9509 5.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2048 9.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3591 5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0879 11.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2714 8.0461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8726 11.5224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8845 7.4940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4748 11.2253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4867 7.7911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0441 10.7154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.7129 6.6871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2822 1.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 7.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8287 10.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3260 6.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6464 10.4184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.3152 6.9842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4827 5.9923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2834 4.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 7.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1960 2.2281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9894 8.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9722 5.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9164 12.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4429 8.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4857 12.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6691 7.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6902 11.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8736 8.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9967 0.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7607 8.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0002 9.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4418 11.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1545 5.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1106 6.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0333 9.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5306 6.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4310 10.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9283 6.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 5.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 3.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7010 12.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0560 8.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6572 11.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4975 6.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8618 10.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7021 7.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2595 10.9704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0998 7.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8179 9.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1437 6.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 16 3 1 0 0 0 0 17 4 1 0 0 0 0 18 5 1 0 0 0 0 19 6 1 0 0 0 0 20 7 1 0 0 0 0 20 19 2 0 0 0 0 21 8 1 0 0 0 0 21 16 2 0 0 0 0 22 9 1 0 0 0 0 22 17 1 0 0 0 0 23 10 1 0 0 0 0 23 18 1 0 0 0 0 24 13 1 0 0 0 0 24 17 2 0 0 0 0 25 14 1 0 0 0 0 25 18 2 0 0 0 0 26 13 2 0 0 0 0 26 16 1 0 0 0 0 27 14 2 0 0 0 0 27 20 1 0 0 0 0 28 15 1 0 0 0 0 28 22 2 0 0 0 0 29 15 1 0 0 0 0 29 23 2 0 0 0 0 30 11 1 0 0 0 0 31 12 1 0 0 0 0 34 32 1 0 0 0 0 35 33 1 0 0 0 0 36 32 1 0 0 0 0 37 33 1 0 0 0 0 38 34 1 0 0 0 0 39 35 1 0 0 0 0 40 19 1 0 0 0 0 41 21 1 0 0 0 0 38 42 1 1 0 0 0 39 43 1 1 0 0 0 44 36 1 0 0 0 0 45 37 1 0 0 0 0 46 24 1 0 0 0 0 46 28 1 0 0 0 0 47 25 1 0 0 0 0 47 29 1 0 0 0 0 48 26 1 0 0 0 0 48 41 2 0 0 0 0 49 27 1 0 0 0 0 49 40 2 0 0 0 0 50 30 2 0 0 0 0 51 31 2 0 0 0 0 32 52 1 6 0 0 0 33 53 1 6 0 0 0 34 54 1 1 0 0 0 35 55 1 1 0 0 0 36 56 1 1 0 0 0 37 57 1 1 0 0 0 58 40 1 0 0 0 0 59 41 1 0 0 0 0 60 42 2 0 0 0 0 61 42 1 0 0 0 0 62 43 2 0 0 0 0 63 43 1 0 0 0 0 64 30 1 0 0 0 0 44 64 1 6 0 0 0 65 31 1 0 0 0 0 45 65 1 6 0 0 0 66 38 1 0 0 0 0 66 44 1 0 0 0 0 67 39 1 0 0 0 0 67 45 1 0 0 0 0 68 13 1 0 0 0 0 69 14 1 0 0 0 0 32 70 1 1 0 0 0 33 71 1 1 0 0 0 34 72 1 6 0 0 0 35 73 1 6 0 0 0 36 74 1 6 0 0 0 37 75 1 6 0 0 0 38 76 1 1 0 0 0 39 77 1 1 0 0 0 44 78 1 1 0 0 0 45 79 1 1 0 0 0 M END > BMDB0003325 > bmdb > [H]\C(C1=C(C)C(CCC(=O)O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C(CC2=C(CCC(=O)O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C(C)=C(N2)C(\[H])=C2/N=C(O)C(C)=C2C=C)N1)=C1/N=C(O)C(C=C)=C1C > InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13+,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1 > SCJLWMXOOYZBTH-GIDSPALLSA-N > C45H52N4O18 > 936.921 > 936.32766085 > 18 > 119 > 97.17484226881078 > 0 > 12 > 0 > 0 > (2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 1.62 > -1.6701847228757458 > -4.30 > 1 > 6 > -2 > 3.398018524706614 > 2.8954638023382895 > 4.3953747593091315 > 363.80000000000007 > 234.53660000000013 > 18 > 0 > 4.67e-02 g/l > (2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 > BMDB0003325 > Bilirubin diglucuronide > (2S,3S,4S,5R,6S)-6-[3-[2-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-oxan-2-yl]oxycarbonylethyl]-5-[(E)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-oxane-2-carboxylate; (2S,3S,4S,5R,6S)-6-[3-[2-[[3-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-oxan-2-yl]oxycarbonylethyl]-5-[(E)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid; Bilirubin beta-diglucuronide; Bilirubin-bisglucuronoside; bis(glucosyluronic acid)bilirubin $$$$