Mrv1572004261617372D 55 58 0 0 1 0 999 V2000 3.3523 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -2.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 -3.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 5.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 3.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 6.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -0.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 4.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 4.4104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 5.6479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1781 -0.8853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8961 -0.0021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6412 0.7825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3441 -0.6152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8342 0.9540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3739 -1.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 1.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4944 6.0604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7031 -0.1737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 1.3956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -1.3998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -1.3268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 1.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 2.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 -2.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -1.0568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 0.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 3.5854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 3.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 -0.7137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 6.4729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 0.7264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8371 2.7559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 -1.6699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4482 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 1.5671 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -1.2283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 0.1694 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7302 -0.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7 6 1 0 0 0 0 10 9 1 0 0 0 0 11 8 1 0 0 0 0 13 12 1 0 0 0 0 14 6 1 0 0 0 0 17 1 2 0 0 0 0 17 8 1 0 0 0 0 18 2 1 6 0 0 0 18 15 1 0 0 0 0 19 7 1 0 0 0 0 19 9 2 0 0 0 0 20 10 2 0 0 0 0 20 16 1 0 0 0 0 20 17 1 0 0 0 0 21 11 1 0 0 0 0 21 16 1 0 0 0 0 22 12 1 0 0 0 0 22 18 1 1 0 0 0 23 13 1 0 0 0 0 23 19 1 0 0 0 0 24 15 1 0 0 0 0 26 25 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 24 1 0 0 0 0 28 30 1 6 0 0 0 31 27 1 0 0 0 0 32 3 1 0 0 0 0 32 4 1 0 0 0 0 32 29 1 0 0 0 0 33 5 1 1 0 0 0 33 14 1 0 0 0 0 33 22 1 0 0 0 0 33 23 1 0 0 0 0 21 34 1 1 0 0 0 25 35 1 1 0 0 0 26 36 1 6 0 0 0 27 37 1 6 0 0 0 38 29 2 0 0 0 0 39 30 2 0 0 0 0 40 30 1 0 0 0 0 41 32 1 0 0 0 0 24 42 1 1 0 0 0 42 31 1 0 0 0 0 43 28 1 0 0 0 0 43 31 1 0 0 0 0 44 9 1 0 0 0 0 45 10 1 0 0 0 0 18 46 1 1 0 0 0 21 47 1 6 0 0 0 22 48 1 6 0 0 0 23 49 1 6 0 0 0 24 50 1 6 0 0 0 25 51 1 6 0 0 0 26 52 1 1 0 0 0 27 53 1 1 0 0 0 28 54 1 6 0 0 0 55 31 1 0 0 0 0 M END > CHEM039589 > chemdb > [H]\C(\C(\[H])=C1\CCC[C@@]2(C)[C@@]1([H])CC[C@]2([H])[C@]([H])(C)C[C@]([H])(OC1([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(=O)C(C)(C)O)=C1/C[C@@]([H])(O)CCC1=C > InChI=1S/C33H50O10/c1-17-8-11-21(34)16-20(17)10-9-19-7-6-14-33(5)22(12-13-23(19)33)18(2)15-24(29(38)32(3,4)41)42-31-27(37)25(35)26(36)28(43-31)30(39)40/h9-10,18,21-28,31,34-37,41H,1,6-8,11-16H2,2-5H3,(H,39,40)/b19-9-,20-10-/t18-,21+,22-,23+,24+,25+,26+,27-,28+,31?,33-/m1/s1 > USYNZBLVOOXNSN-VURPHYCJSA-N > C33H50O10 > 606.753 > 606.34039781 > 10 > 93 > 66.49096007901068 > 0 > 6 > 0 > 0 > (2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4Z,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 2.73 > 2.8213431400000006 > -3.87 > 1 > 4 > -1 > 12.202528873796359 > 3.5292527724308402 > -1.318495251376493 > 173.97999999999996 > 159.37270000000007 > 9 > 0 > 8.17e-02 g/l > (2S,3S,4S,5R)-6-{[(4S,6R)-6-[(1R,3aS,4Z,7aR)-4-{2-[(1Z,5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methyl-3-oxoheptan-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 > (23S)-23,25-Dihydroxy-24-oxovitamine D3 23-(beta-glucuronide) $$$$