HMDB0059987 RDKit 3D 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-sulphate 32 33 0 0 0 0 0 0 0 0999 V2000 5.8222 -0.0131 -1.1088 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 -0.0534 -0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 1.1342 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 0.6957 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -0.7708 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 -1.2092 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 -0.8429 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 0.3498 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3942 0.6414 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 1.8360 1.8511 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 -0.2053 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7044 0.1048 0.8945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5823 0.9305 -0.2673 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.7338 0.0627 -0.7122 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 2.1813 0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6071 1.3380 -1.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 -1.3955 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -2.2750 -0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 -1.7100 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 -1.1524 -0.6453 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7161 1.1608 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 2.0428 -0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 0.8980 -2.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5812 1.2601 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 -1.3230 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 -2.3230 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -0.8192 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6855 1.0742 1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7752 2.0372 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 2.1443 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 -3.1477 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -2.6514 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 11 17 1 0 17 18 1 0 17 19 2 0 5 20 1 0 20 2 1 0 19 7 1 0 3 21 1 0 3 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 8 28 1 0 10 29 1 0 16 30 1 0 18 31 1 0 19 32 1 0 M END