Mrv2104 07012114082D 79 86 0 0 1 0 999 V2000 4.8607 -15.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8607 -16.0400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1482 -16.4483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1482 -14.7982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -16.0400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4356 -15.2150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5731 -16.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -17.2733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 -16.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 -14.8024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 -15.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5763 -14.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2846 -12.3087 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5721 -12.7254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5846 -13.9794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1472 -12.7378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8556 -12.3170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3013 -13.5755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3432 -9.1754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6306 -8.7669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2846 -11.4837 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8805 -13.5586 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1555 -13.5628 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6264 -7.9462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.0597 -8.7669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3139 -12.7504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4472 -13.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3346 -7.5294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8847 -12.7378 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0513 -7.9419 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5597 -11.0712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6013 -12.3337 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0680 -11.2295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8430 -11.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0597 -10.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3388 -10.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0180 -13.9961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7305 -13.5755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0680 -12.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5806 -13.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4346 -12.3253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8722 -13.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5514 -11.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7638 -7.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7221 -12.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9181 -10.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1972 -9.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9138 -9.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 -13.9629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9097 -7.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1722 -12.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3305 -6.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2846 -13.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5556 -10.2461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5638 -11.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1346 -11.9086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7681 -9.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6096 -11.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4889 -10.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0472 -9.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 -11.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9264 -11.1879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6264 -9.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8556 -13.1421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1597 -14.3836 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2681 -10.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7805 -10.8044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3968 -6.1728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4548 -14.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7305 -14.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1237 -5.0532 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3536 -5.3490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1936 -6.3863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6429 -5.6945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.3373 -4.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6391 -4.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4680 -5.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8805 -4.9800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7555 -6.6920 0.0000 O 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 79 44 1 0 0 0 0 30 44 1 1 0 0 0 45 41 1 0 0 0 0 46 47 2 0 0 0 0 47 59 1 0 0 0 0 20 48 1 6 0 0 0 22 49 1 1 0 0 0 24 50 1 1 0 0 0 29 51 1 6 0 0 0 28 52 1 6 0 0 0 13 53 1 6 0 0 0 31 54 1 1 0 0 0 14 55 1 1 0 0 0 16 56 1 1 0 0 0 57 35 1 0 0 0 0 32 58 1 1 0 0 0 59 57 1 0 0 0 0 60 35 1 0 0 0 0 61 58 1 0 0 0 0 62 46 1 0 0 0 0 63 46 1 0 0 0 0 17 64 1 6 0 0 0 23 65 1 6 0 0 0 21 66 1 1 0 0 0 33 67 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 45 38 1 0 0 0 0 24 28 1 0 0 0 0 22 29 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 18 37 1 1 0 0 0 19 36 1 1 0 0 0 20 19 1 0 0 0 0 21 13 1 0 0 0 0 22 15 1 0 0 0 0 27 69 1 0 0 0 0 23 42 1 0 0 0 0 27 70 1 0 0 0 0 72 68 1 0 0 0 0 68 73 1 0 0 0 0 71 72 1 0 0 0 0 73 74 1 0 0 0 0 71 74 1 0 0 0 0 71 75 1 1 0 0 0 72 76 1 6 0 0 0 74 77 1 6 0 0 0 77 78 1 0 0 0 0 68 79 1 1 0 0 0 M END > PHUB002098 > 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]2O)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,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-,50-,51+,52+,53-/m0/s1 > JDCPEKQWFDWQLI-LUQKBWBOSA-N > C53H90O22 > 1079.281 > 1078.592374538 > 22 > 165 > -3.939604883723547e-05 > 116.36017501579695 > 0 > 14 > 0 > 0 > (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-1-(2-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > -0.17 > -0.9210698356666672 > -3.14 > 1 > 0 > 8 > 0 > 12.185055006869234 > 11.751525969235242 > -3.648674371948831 > 357.06000000000006 > 260.9266000000001 > 16 > 0 > 7.80e-01 g/l > (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5aR,7S,9aR,9bR,11R,11aR)-1-(2-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl)-11-hydroxy-3a,3b,6,6,9a-pentamethyl-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 $$$$