Ketcher 04031713532D 1 1.00000 0.00000 0 30 32 0 1 0 999 V2000 7.9769 -8.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 -8.8764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8409 -9.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9769 -10.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9769 -11.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1128 -11.8694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8408 -11.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7049 -11.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8404 -12.8671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1129 -8.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1129 -9.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2491 -8.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8250 -8.3777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0132 -7.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4267 -6.6218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0132 -5.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9619 -6.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7691 -5.5365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9619 -7.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7691 -7.7070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7049 -4.8659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2912 -4.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7049 -3.2516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7561 -3.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7561 -4.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8920 -5.0563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0280 -4.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0280 -3.5599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8920 -3.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8920 -2.0634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 5 6 1 1 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 2 0 0 0 1 10 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 2 13 1 0 0 0 14 13 1 1 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 21 1 1 0 0 17 18 1 6 0 0 17 19 1 0 0 0 19 20 1 6 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 M CHG 4 2 1 6 1 8 -1 12 -1 M END > CHEBI:134278 > S-adenosyl-S-carboxymethyl-L-homocysteine dizwitterion > A sulfonium betaine obtained by deprotonation of the carboxy groups and protonation of the amino group of S-adenosyl-S-carboxymethyl-L-homocysteine. Major microspecies at pH 7.3 > 3 > S-adenosyl-S-carboxymethyl-L-homocystein; Cx-SAM; carboxy-SAM; carboxy-S-adenosyl-L-methionine > C16H22N6O7S > 442.449 > 442.12707 > 0 > C([S+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N)C([O-])=O > InChI=1S/C16H22N6O7S/c17-7(16(27)28)1-2-30(4-9(23)24)3-8-11(25)12(26)15(29-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,25-26H,1-4,17H2,(H3-,18,19,20,23,24,27,28)/t7-,8+,11+,12+,15+,30?/m0/s1 > VFFTYSZNZJBRBG-DYXDMYNLSA-N > CPD-15403 > 23676670 $$$$