Mrv1652307191923422D 67 72 0 0 0 0 999 V2000 -1.8645 -1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 -1.3329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9041 -2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -2.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 0.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2469 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5824 1.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7846 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -1.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.3329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -2.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -5.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -4.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.3725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 0.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4265 0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 0.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 2.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 2.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 0.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1207 1.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4063 1.4927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3495 -0.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -0.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -3.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 -3.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8809 -5.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 -4.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -5.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 -4.6650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5953 -3.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 -3.4274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0243 -3.8400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0244 -4.6650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3098 -5.0775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3098 -5.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7389 -5.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7388 -3.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 -2.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5955 -2.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -2.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -5.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5954 -4.6650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5954 -3.8400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -3.4274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0244 -3.8400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0245 -4.6650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3099 -5.0775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3099 -5.9025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 -5.0774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 -3.4275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -2.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5956 -2.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0245 -2.1899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 36 1 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 6 2 2 0 0 0 0 3 2 1 0 0 0 0 2 26 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 38 1 0 0 0 0 15 7 2 0 0 0 0 7 9 1 0 0 0 0 10 7 1 0 0 0 0 8 36 2 0 0 0 0 9 8 1 0 0 0 0 12 8 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 16 26 1 0 0 0 0 18 16 1 0 0 0 0 21 16 2 0 0 0 0 37 17 1 0 0 0 0 18 17 1 0 0 0 0 19 17 2 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 25 24 2 0 0 0 0 27 33 1 0 0 0 0 28 27 1 0 0 0 0 37 27 2 0 0 0 0 30 28 2 0 0 0 0 28 29 1 0 0 0 0 30 34 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 38 39 1 0 0 0 0 39 41 1 0 0 0 0 41 40 1 0 0 0 0 41 42 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 43 48 1 0 0 0 0 44 45 1 0 0 0 0 43 44 1 0 0 0 0 43 40 1 1 0 0 0 45 52 1 1 0 0 0 52 53 2 0 0 0 0 52 54 1 0 0 0 0 46 51 1 6 0 0 0 47 50 1 1 0 0 0 48 49 1 6 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 56 61 1 0 0 0 0 57 58 1 0 0 0 0 56 57 1 0 0 0 0 56 55 1 6 0 0 0 58 65 1 6 0 0 0 65 66 2 0 0 0 0 65 67 1 0 0 0 0 59 64 1 1 0 0 0 60 63 1 6 0 0 0 61 62 1 1 0 0 0 25 55 1 0 0 0 0 M END > M2MDB000489 > M2MDB > CC1=C(C=C)\C(NC1=O)=C\C1=C(C)C(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C(CC2=C(CCC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(C)=C(N2)\C=C2/NC(=O)C(C=C)=C2C)N1 > 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-BTVQFETGSA-N > C45H52N4O18 > 936.921 > 936.32766085 > 18 > 119 > 97.04456636799642 > 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 > 1.32 > -1.6701847228757458 > -3.87 > 1 > 6 > -2 > 3.398018524706615 > 2.89546380233829 > 4.3953747593091315 > 363.80000000000007 > 234.53660000000005 > 18 > 0 > 1.26e-01 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 > ECMDB03325 > Bilirubin diglucuronide $$$$