Mrv2104 03162315162D 16 16 0 0 1 0 999 V2000 2.2321 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5176 0.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 0.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9466 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8031 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 0.8812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6257 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 0.0562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6611 1.2937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -0.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7692 0.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 2.1185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 2 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 8 11 1 6 0 0 0 6 12 1 0 0 0 0 10 15 1 0 0 0 0 5 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 M STY 1 1 SUP M SAL 1 3 14 15 16 M SBL 1 1 13 M SMT 1 CO2H M SAP 1 1 15 10 1 M END > PHUB001987 > phytohub > O[C@H](CCC(O)=O)CC1=CC=C(O)C(O)=C1 > InChI=1S/C11H14O5/c12-8(2-4-11(15)16)5-7-1-3-9(13)10(14)6-7/h1,3,6,8,12-14H,2,4-5H2,(H,15,16)/t8-/m1/s1 > JDBYFCLHVYVXCX-MRVPVSSYSA-N > C11H14O5 > 226.228 > 226.084123551 > 5 > 30 > -1.0028150294322737 > 22.70416190942584 > 1 > 4 > 0 > 1 > (4R)-5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid > 0.9508509299999999 > 0 > -1 > 1 > -1 > 9.439810348532163 > 3.9069162088562766 > -2.738906422833015 > 97.99000000000001 > 56.7999 > 5 > 1 > (4R)-5-(3,4-dihydroxyphenyl)-4-hydroxypentanoic acid > 0 $$$$