Mrv0541 05061308092D 78 86 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 3.4702 1.9835 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 9.7430 -0.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 1.8124 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 0.0934 6.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0469 0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 2.5021 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 -0.5964 7.2161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0821 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 3.2390 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 -1.3332 6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3860 1.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 3.9288 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 -1.3803 6.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6545 0.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 3.8818 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 6.8525 -1.0985 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 -0.6905 5.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6192 0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 3.1449 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 9.7078 -1.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0131 1.0756 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 -0.5493 8.0398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8136 1.2520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 3.2861 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 -2.0230 7.2976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4212 2.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 4.6656 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 -2.1945 6.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9583 1.3742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 4.6135 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 0.0463 5.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3154 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 2.4551 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 6.8878 -0.2743 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 7 4 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 18 1 2 0 0 0 0 18 11 1 0 0 0 0 19 12 1 0 0 0 0 20 13 1 0 0 0 0 21 14 1 0 0 0 0 22 15 1 0 0 0 0 23 16 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 26 19 1 0 0 0 0 27 20 1 0 0 0 0 28 21 1 0 0 0 0 29 22 1 0 0 0 0 30 23 1 0 0 0 0 31 26 1 0 0 0 0 32 27 1 0 0 0 0 33 28 1 0 0 0 0 34 29 1 0 0 0 0 35 31 1 0 0 0 0 36 32 1 0 0 0 0 37 33 1 0 0 0 0 38 30 1 0 0 0 0 39 34 1 0 0 0 0 40 38 1 0 0 0 0 41 35 1 0 0 0 0 42 36 1 0 0 0 0 43 37 1 0 0 0 0 44 39 1 0 0 0 0 45 40 1 0 0 0 0 47 2 1 0 0 0 0 47 7 1 0 0 0 0 47 24 1 0 0 0 0 47 25 1 0 0 0 0 48 3 1 0 0 0 0 48 8 1 0 0 0 0 48 24 1 0 0 0 0 48 46 1 0 0 0 0 49 9 1 0 0 0 0 49 11 1 0 0 0 0 49 17 1 0 0 0 0 49 25 1 0 0 0 0 50 10 1 0 0 0 0 50 17 1 0 0 0 0 50 18 1 0 0 0 0 51 12 1 0 0 0 0 52 13 1 0 0 0 0 53 14 1 0 0 0 0 54 15 1 0 0 0 0 55 16 1 0 0 0 0 56 26 1 0 0 0 0 57 27 1 0 0 0 0 58 28 1 0 0 0 0 59 29 1 0 0 0 0 60 30 1 0 0 0 0 61 31 1 0 0 0 0 62 32 1 0 0 0 0 63 33 1 0 0 0 0 64 34 1 0 0 0 0 65 35 1 0 0 0 0 66 36 1 0 0 0 0 67 37 1 0 0 0 0 68 46 2 0 0 0 0 69 19 1 0 0 0 0 69 41 1 0 0 0 0 70 20 1 0 0 0 0 70 42 1 0 0 0 0 71 21 1 0 0 0 0 71 43 1 0 0 0 0 72 22 1 0 0 0 0 72 44 1 0 0 0 0 73 23 1 0 0 0 0 73 45 1 0 0 0 0 74 38 1 0 0 0 0 74 41 1 0 0 0 0 75 39 1 0 0 0 0 75 42 1 0 0 0 0 76 40 1 0 0 0 0 76 43 1 0 0 0 0 77 44 1 0 0 0 0 77 46 1 0 0 0 0 78 45 1 0 0 0 0 78 50 1 0 0 0 0 M END > CHEM028905 > chemdb > CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O > InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3 > RPYRMTHVSUWHSV-UHFFFAOYSA-N > C50H80O28 > 1129.1534 > 1128.483611976 > 27 > 114.59404086307214 > 0 > 17 > 0 > 0 > 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate > -1.89 > -5.702879676666665 > -1.69 > 1 > 9 > 0 > 12.180694477906524 > 11.750581418900856 > -3.655543019891522 > 453.2800000000002 > 250.97610000000012 > 16 > 0 > 2.30e+01 g/l > 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate > 0 > Rebaudioside D > 63279-13-0 $$$$