Mrv1652309122217452D 29 31 0 0 1 0 999 V2000 -5.2866 1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7254 1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9063 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 1.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 0.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 -0.0617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0291 -0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 -1.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -1.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 0.0264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -1.2111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4176 -2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2969 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 -1.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 -0.7986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4403 -0.3861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 -0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 -2.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1687 -2.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 -2.9568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4047 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8796 -0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6482 0.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8849 0.3401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 6 5 1 6 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 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 8 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 7 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 2 1 1 0 0 0 6 29 1 0 0 0 0 M END > NP0330421 > NP-MRD > C[C@@H](COS(O)(=O)=O)C(=O)OCC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](OC(=O)C3=C)C12 > InChI=1S/C19H22O9S/c1-9-4-5-13-11(3)19(22)28-17(13)16-12(6-14(20)15(9)16)8-26-18(21)10(2)7-27-29(23,24)25/h6,10,13,16-17H,3-5,7-8H2,1-2H3,(H,23,24,25)/t10-,13-,16?,17-/m0/s1 > SRHOHYYJDPEABB-WQASMUJBSA-N > C19H22O9S > 426.44 > 426.098453462 > 6 > 51 > 41.57201901818858 > 1 > 1 > 0 > 1 > [(2S)-3-{[(3aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methoxy}-2-methyl-3-oxopropoxy]sulfonic acid > 1.7862828273333335 > 1 > 3 > -1 > 13.224531342644088 > -1.783358195408674 > -6.171074294908701 > 133.27 > 100.4138 > 7 > 1 > (2S)-3-{[(3aS,9bS)-6-methyl-3-methylidene-2,7-dioxo-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-9-yl]methoxy}-2-methyl-3-oxopropoxysulfonic acid > 0 > NP0330421 > (2s)-3-{[(3as,9bs)-6-methyl-3-methylidene-2,7-dioxo-3ah,4h,5h,9ah,9bh-azuleno[4,5-b]furan-9-yl]methoxy}-2-methyl-3-oxopropoxysulfonic acid $$$$