ChEBI Mrv0541 09291410562D 53 58 0 0 1 0 999 V2000 9.3810 -4.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0756 -4.7076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8599 -4.8379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3810 -3.4918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7703 -4.3168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7703 -5.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0756 -5.5760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 -4.8379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9033 -6.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3389 -2.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0756 -3.1011 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4243 -2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4215 -4.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7703 -3.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8137 -6.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 -4.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 -5.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -5.6194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1652 -6.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 -2.8406 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3389 -1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0756 -2.4065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5519 -5.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8137 -6.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 -3.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8613 -3.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9481 -4.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9509 -4.8379 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2086 -7.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5139 -6.2272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9509 -2.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9509 -4.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0391 -5.3155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9509 -1.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 -3.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -4.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6456 -1.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 -1.2342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5629 -5.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -4.0563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 -4.8813 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1301 -5.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8682 -4.0563 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4354 -4.8813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 -6.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 -5.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4354 -6.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 -6.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4271 -7.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4271 -8.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1652 -9.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9467 -8.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9467 -7.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 6 0 0 0 3 8 1 0 0 0 0 3 9 1 6 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 1 0 0 0 5 13 1 1 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 1 0 0 0 9 19 1 0 0 0 0 20 10 1 0 0 0 0 10 21 2 0 0 0 0 11 22 1 1 0 0 0 15 23 1 0 0 0 0 15 24 2 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 28 17 1 0 0 0 0 19 29 1 0 0 0 0 19 30 2 0 0 0 0 20 31 1 1 0 0 0 25 32 2 0 0 0 0 28 33 1 6 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 33 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 2 0 0 0 0 36 39 1 0 0 0 0 36 40 2 0 0 0 0 41 39 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 6 0 0 0 42 44 2 0 0 0 0 42 45 1 0 0 0 0 44 46 1 0 0 0 0 45 47 2 0 0 0 0 46 48 2 0 0 0 0 6 13 1 0 0 0 0 11 14 1 0 0 0 0 20 25 1 0 0 0 0 28 32 1 0 0 0 0 47 48 1 0 0 0 0 29 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 29 53 1 0 0 0 0 M CHG 1 43 1 M END > CHEBI:79186 > 3'-N-debenzoyl-2'-deoxytaxol(1+) > An organic cation obtained by protonation of the amino group of 3'-N-debenzoyl-2'-deoxytaxol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). > 3 > 3'-N-debenzoyl-2'-deoxytaxol > (1R)-3-{[(2alpha,3xi,5beta,7beta,10beta,13alpha)-4,10-diacetoxy-2-(benzoyloxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-13-yl]oxy}-3-oxo-1-phenylpropan-1-aminium > C40H48NO12 > 734.80810 > 734.31710 > 1 > CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)C3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)C[C@@H]([NH3+])c1ccccc1 > InChI=1S/C40H47NO12/c1-21-27(51-30(45)17-26(41)24-13-9-7-10-14-24)19-40(48)35(52-36(47)25-15-11-8-12-16-25)33-38(6,28(44)18-29-39(33,20-49-29)53-23(3)43)34(46)32(50-22(2)42)31(21)37(40,4)5/h7-16,26-29,32-33,35,44,48H,17-20,41H2,1-6H3/p+1/t26-,27+,28+,29-,32-,33?,35+,38-,39+,40-/m1/s1 > YNAFMBLTFSPCAE-ZPROQBANSA-O > CPD-12845 $$$$