Mrv0541 03241515512D 40 41 0 0 0 0 999 V2000 -5.3330 1.9446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 2.3571 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0462 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 2.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7620 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4764 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1909 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9054 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6199 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3343 2.3571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0488 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 1.9446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0985 1.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8130 2.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 3.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6199 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9054 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1909 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 1.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 3.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9551 3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 3.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3343 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9054 -0.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0985 3.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 4.4197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 4.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6199 -0.5304 0.0000 C 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 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 1 11 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 10 19 1 0 0 0 0 11 27 2 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 16 28 1 0 0 0 0 15 16 2 0 0 0 0 30 14 2 0 0 0 0 15 14 1 0 0 0 0 19 31 2 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 22 2 0 0 0 0 22 23 1 0 0 0 0 24 34 1 0 0 0 0 23 24 2 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 34 37 1 0 0 0 0 32 38 1 0 0 0 0 38 39 1 0 0 0 0 36 40 1 0 0 0 0 M CHG 1 6 1 M END > CHEBI:85006 > N(1),N(8)-bis(sinapoyl)-spermidine(1+) > An ammonium ion resulting from the protonation of the non-acylated nitrogen of N1,N8-bis(sinapoyl)-spermidine. The major species at pH 7.3. > 3 > N(1),N(8)-bis((E)-sinapoyl)-spermidine > C29H40N3O8 > 558.64270 > 558.28099 > 1 > COc1cc(\C=C\C(=O)NCCCC[NH2+]CCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O > InChI=1S/C29H39N3O8/c1-37-22-16-20(17-23(38-2)28(22)35)8-10-26(33)31-14-6-5-12-30-13-7-15-32-27(34)11-9-21-18-24(39-3)29(36)25(19-21)40-4/h8-11,16-19,30,35-36H,5-7,12-15H2,1-4H3,(H,31,33)(H,32,34)/p+1/b10-8+,11-9+ > PMOOGLRNGWRADJ-GFULKKFKSA-O > 19168716 $$$$