Mrv2104 07012114132D 81 88 0 0 1 0 999 V2000 4.8613 -15.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8613 -16.0401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1488 -16.4484 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1488 -14.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4362 -16.0401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4362 -15.2151 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5737 -16.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 -17.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -16.4526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7238 -14.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 -15.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -14.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2852 -12.3088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5727 -12.7255 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5852 -13.9795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1478 -12.7379 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8562 -12.3171 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3019 -13.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3437 -9.1755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6312 -8.7670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2852 -11.4838 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8811 -13.5587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1561 -13.5629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6270 -7.9463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0602 -8.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3145 -12.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4477 -13.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3352 -7.5295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8852 -12.7379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0519 -7.9420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5603 -11.0713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6019 -12.3338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0686 -11.2296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8436 -11.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0602 -10.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3394 -10.0004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0186 -13.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7311 -13.5756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0686 -12.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5812 -13.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4352 -12.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8727 -13.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5519 -11.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7561 -6.6921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7644 -7.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7227 -12.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9187 -10.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1978 -9.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9144 -9.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1602 -13.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9103 -7.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 -12.3213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3311 -6.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2852 -13.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5562 -10.2463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5643 -11.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1352 -11.9088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7686 -9.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6102 -11.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4895 -10.3838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0478 -9.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 -11.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9269 -11.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6270 -9.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8562 -13.1422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1602 -14.3837 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2687 -10.6588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7811 -10.8045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4665 -6.2725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1866 -6.6835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8949 -6.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8909 -5.4420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1723 -5.0345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4579 -5.4524 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7402 -5.0456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1669 -4.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6027 -5.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6119 -6.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6169 -7.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4554 -14.8046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7311 -14.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 6 1 0 0 0 0 6 4 1 0 0 0 0 2 7 1 6 0 0 0 3 8 1 1 0 0 0 5 9 1 6 0 0 0 6 10 1 1 0 0 0 11 10 1 0 0 0 0 3 5 1 0 0 0 0 2 1 1 0 0 0 0 1 12 1 1 0 0 0 24 20 1 0 0 0 0 15 12 1 6 0 0 0 25 19 1 0 0 0 0 26 18 1 0 0 0 0 27 23 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 25 1 0 0 0 0 31 21 1 0 0 0 0 32 26 1 0 0 0 0 33 21 1 0 0 0 0 34 31 1 0 0 0 0 35 33 1 0 0 0 0 35 36 1 1 0 0 0 38 37 1 1 0 0 0 38 27 1 0 0 0 0 39 13 1 0 0 0 0 40 14 1 0 0 0 0 41 16 1 0 0 0 0 42 40 1 0 0 0 0 43 39 1 0 0 0 0 44 45 1 0 0 0 0 30 45 1 1 0 0 0 46 41 1 0 0 0 0 47 48 2 0 0 0 0 48 60 1 0 0 0 0 20 49 1 6 0 0 0 22 50 1 1 0 0 0 24 51 1 1 0 0 0 29 52 1 6 0 0 0 28 53 1 6 0 0 0 13 54 1 6 0 0 0 31 55 1 1 0 0 0 14 56 1 1 0 0 0 16 57 1 1 0 0 0 58 35 1 0 0 0 0 32 59 1 1 0 0 0 60 58 1 0 0 0 0 61 35 1 0 0 0 0 62 59 1 0 0 0 0 63 47 1 0 0 0 0 64 47 1 0 0 0 0 17 65 1 6 0 0 0 23 66 1 6 0 0 0 21 67 1 1 0 0 0 33 68 1 6 0 0 0 33 43 1 0 0 0 0 17 34 1 0 0 0 0 16 23 1 0 0 0 0 46 38 1 0 0 0 0 24 28 1 0 0 0 0 22 29 1 0 0 0 0 69 44 1 1 0 0 0 69 70 1 0 0 0 0 14 13 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 14 1 0 0 0 0 69 74 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 18 37 1 1 0 0 0 74 75 1 6 0 0 0 19 36 1 1 0 0 0 73 76 1 1 0 0 0 72 77 1 6 0 0 0 20 19 1 0 0 0 0 71 78 1 1 0 0 0 21 13 1 0 0 0 0 78 79 1 0 0 0 0 22 15 1 0 0 0 0 27 80 1 0 0 0 0 23 42 1 0 0 0 0 27 81 1 0 0 0 0 M END > PHUB002099 > phytohub > [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)C(C)(CCC=C(C)C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8,77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3,4)30(51)12-17-52(31,53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10,24-49,55-69H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48-,49-,51-,52+,53+,54-/m0/s1 > GZYPWOGIYAIIPV-JBDTYSNRSA-N > C54H92O23 > 1109.307 > 1108.602939222 > 23 > 169 > -3.466966580264521e-05 > 119.84152681553071 > 0 > 15 > 0 > 0 > (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > -0.24 > -1.5514047776666662 > -3.02 > 1 > 0 > 8 > 0 > 12.18513442188506 > 11.751605954439547 > -3.648674371948831 > 377.2900000000001 > 266.8891000000001 > 16 > 0 > 1.07e+00 g/l > (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-1-(6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 $$$$