Mrv0541 05061308582D 94104 0 0 0 0 999 V2000 -2.3148 1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6012 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8863 2.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 5.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 4.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 3.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 4.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 3.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 3.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 2.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 3.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9689 5.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 4.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 3.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 3.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 2.6652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 3.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 2.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 2.6675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9715 3.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 3.9061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5944 2.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0299 3.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 2.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7449 1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 1.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5606 0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 6.2817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2537 5.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 6.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1735 1.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8872 1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6008 1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6022 2.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8872 3.0766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1721 2.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3158 3.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3172 1.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8872 0.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 5.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 5.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 6.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2544 5.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2557 5.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5419 4.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9708 4.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9682 6.3878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 7.2106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 6.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4004 3.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 2.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 2.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 2.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8293 3.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1142 3.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 2.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5432 3.9106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1129 4.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8229 7.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 7.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 7.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3926 8.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 8.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 8.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 8.8561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1051 9.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 8.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6833 5.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6846 5.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3997 4.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1136 5.1537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1123 5.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3971 6.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8287 4.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8261 6.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3958 7.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8872 3.9016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6008 4.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1735 4.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 10.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3887 10.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 11.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 10.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 10.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 9.6811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 11.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6723 12.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 11.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2473 9.6788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 8.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 3.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 4 94 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 18 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 1 0 0 0 0 11 24 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 53 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 42 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 80 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 43 61 1 0 0 0 0 44 45 1 0 0 0 0 44 52 1 0 0 0 0 45 46 1 0 0 0 0 45 51 1 0 0 0 0 46 47 1 0 0 0 0 46 50 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 50 71 1 0 0 0 0 51 62 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 59 1 0 0 0 0 57 58 1 0 0 0 0 57 60 1 0 0 0 0 58 61 1 0 0 0 0 62 63 1 0 0 0 0 62 67 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 68 1 0 0 0 0 66 67 1 0 0 0 0 66 69 1 0 0 0 0 67 70 1 0 0 0 0 69 83 1 0 0 0 0 71 72 1 0 0 0 0 71 76 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 74 77 1 0 0 0 0 75 76 1 0 0 0 0 75 78 1 0 0 0 0 76 79 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 83 84 1 0 0 0 0 83 88 1 0 0 0 0 84 85 1 0 0 0 0 84 89 1 0 0 0 0 85 86 1 0 0 0 0 85 90 1 0 0 0 0 86 87 1 0 0 0 0 86 91 1 0 0 0 0 87 88 1 0 0 0 0 87 92 1 0 0 0 0 92 93 1 0 0 0 0 M END > CHEM029998 > chemdb > CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C2(C)CC3O)C(O)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC1OCC(O)C(O)C1O > InChI=1S/C63H100O31/c1-23-45(89-51-40(75)34(69)26(65)20-83-51)47(91-52-43(78)46(28(67)22-84-52)90-53-41(76)37(72)36(71)29(19-64)87-53)44(79)55(86-23)93-49-35(70)27(66)21-85-56(49)94-57(82)63-16-15-58(2,3)17-25(63)24-9-10-31-60(6)13-12-33(88-54-42(77)38(73)39(74)48(92-54)50(80)81)59(4,5)30(60)11-14-61(31,7)62(24,8)18-32(63)68/h9,23,25-49,51-56,64-79H,10-22H2,1-8H3,(H,80,81) > FYEQTPKVWSYEIB-UHFFFAOYSA-N > C63H100O31 > 1353.4495 > 1352.624856482 > 30 > 138.02896449357686 > 0 > 17 > 0 > 0 > 6-{[8a-({[3-({4-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0.19 > -2.500034624666669 > -2.61 > 1 > 11 > -1 > 11.654760714556891 > 3.594120615220418 > -3.7319807873335202 > 488.8100000000002 > 310.0738999999999 > 15 > 0 > 3.30e+00 g/l > 6-{[8a-({[3-({4-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3-hydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 > Foetidissimoside B > 252979-60-5 $$$$