Mrv0541 05061308092D 66 73 0 0 0 0 999 V2000 0.0436 0.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6849 3.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 2.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4489 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 1.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6431 2.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 1.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 7.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 -3.5712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 4.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8566 0.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 3.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 6.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7819 -2.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 4.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 4.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5964 7.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5134 -2.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 4.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 4.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5487 -1.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 4.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3803 6.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8525 -1.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0478 4.2926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 3.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 3.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 5.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 -1.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 3.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 -0.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7096 1.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7639 0.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 1.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 7.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0152 -3.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1627 5.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 4.9082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 8.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2096 -2.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 5.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1171 5.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 7.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2801 -1.1596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 5.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 6.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8878 -0.2743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1916 0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 3.1793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 5.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 -2.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 3.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 4.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 3.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 -1.0374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 2.1927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 5 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 11 7 1 0 0 0 0 17 1 2 0 0 0 0 17 12 1 0 0 0 0 18 2 1 0 0 0 0 19 13 1 0 0 0 0 20 14 1 0 0 0 0 21 15 1 0 0 0 0 22 6 1 0 0 0 0 23 7 1 0 0 0 0 24 18 1 0 0 0 0 25 19 1 0 0 0 0 26 20 1 0 0 0 0 27 21 1 0 0 0 0 28 24 1 0 0 0 0 29 25 1 0 0 0 0 30 26 1 0 0 0 0 31 28 1 0 0 0 0 32 29 1 0 0 0 0 33 30 1 0 0 0 0 34 27 1 0 0 0 0 35 34 1 0 0 0 0 36 31 1 0 0 0 0 37 32 1 0 0 0 0 38 33 1 0 0 0 0 39 35 1 0 0 0 0 41 3 1 0 0 0 0 41 8 1 0 0 0 0 41 22 1 0 0 0 0 41 23 1 0 0 0 0 42 4 1 0 0 0 0 42 9 1 0 0 0 0 42 22 1 0 0 0 0 42 40 1 0 0 0 0 43 10 1 0 0 0 0 43 12 1 0 0 0 0 43 16 1 0 0 0 0 43 23 1 0 0 0 0 44 11 1 0 0 0 0 44 16 1 0 0 0 0 44 17 1 0 0 0 0 45 13 1 0 0 0 0 46 14 1 0 0 0 0 47 15 1 0 0 0 0 48 24 1 0 0 0 0 49 25 1 0 0 0 0 50 26 1 0 0 0 0 51 27 1 0 0 0 0 52 28 1 0 0 0 0 53 29 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 57 33 1 0 0 0 0 58 40 2 0 0 0 0 59 18 1 0 0 0 0 59 36 1 0 0 0 0 60 19 1 0 0 0 0 60 37 1 0 0 0 0 61 20 1 0 0 0 0 61 38 1 0 0 0 0 62 21 1 0 0 0 0 62 39 1 0 0 0 0 63 34 1 0 0 0 0 63 37 1 0 0 0 0 64 35 1 0 0 0 0 64 36 1 0 0 0 0 65 38 1 0 0 0 0 65 40 1 0 0 0 0 66 39 1 0 0 0 0 66 44 1 0 0 0 0 M END > FDB013540 > foodb > CC1OC(OC2C(OC34CC5(CC3=C)CCC3C(C)(CCCC3(C)C(=O)OC3OC(CO)C(O)C(O)C3O)C5CC4)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O > InChI=1S/C44H70O22/c1-17-12-43-10-6-22-41(3,8-5-9-42(22,4)40(58)65-38-33(57)30(54)26(50)20(14-46)61-38)23(43)7-11-44(17,16-43)66-39-35(64-36-31(55)28(52)24(48)18(2)59-36)34(27(51)21(15-47)62-39)63-37-32(56)29(53)25(49)19(13-45)60-37/h18-39,45-57H,1,5-16H2,2-4H3 > QSRAJVGDWKFOGU-UHFFFAOYSA-N > C44H70O22 > 951.0134 > 950.435873924 > 21 > 98.43234650802083 > 0 > 13 > 0 > 0 > 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate > -1.14 > -2.885134064333332 > -1.94 > 1 > 8 > 0 > 12.189672606178025 > 11.75066207027187 > -3.6483977515350334 > 353.9000000000001 > 217.0191000000001 > 12 > 0 > 1.10e+01 g/l > 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate > 0 > FDB013540 > Rebaudioside C $$$$