Ketcher 05161716242D 1 1.00000 0.00000 0 41 41 0 1 0 999 V2000 21.3400 -6.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4740 -7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6080 -6.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7420 -7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8759 -6.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0099 -7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1439 -6.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2778 -7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4118 -6.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5458 -7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1436 -5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2775 -5.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0096 -5.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6798 -6.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4115 -5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8757 -5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8138 -7.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5455 -5.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7417 -5.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8137 -8.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6795 -5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6077 -5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9477 -8.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8135 -5.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4737 -5.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0816 -8.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9475 -5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0816 -7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0814 -5.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 -6.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2155 -5.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3495 -7.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3494 -5.4638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.2060 -7.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0720 -6.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0510 -5.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3873 -5.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0565 -5.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5784 -4.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8352 -3.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5565 -4.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 3 2 1 0 0 0 4 3 1 0 0 0 5 4 1 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 7 1 0 0 0 9 8 1 0 0 0 10 9 1 0 0 0 12 11 1 0 0 0 13 11 1 0 0 0 14 10 1 0 0 0 15 12 1 0 0 0 16 13 1 0 0 0 17 14 1 0 0 0 18 15 1 0 0 0 19 16 1 0 0 0 20 17 1 0 0 0 21 18 1 0 0 0 22 19 1 0 0 0 23 20 2 0 0 0 24 21 1 0 0 0 25 22 1 0 0 0 26 23 1 0 0 0 27 24 1 0 0 0 28 26 1 0 0 0 29 27 1 0 0 0 30 28 1 0 0 0 31 29 1 0 0 0 31 30 1 0 0 0 30 32 1 1 0 0 31 33 1 6 0 0 1 34 1 0 0 0 34 35 1 0 0 0 38 36 1 1 0 0 38 37 1 0 0 0 25 37 2 0 0 0 39 25 1 0 0 0 40 39 2 0 0 0 41 38 1 0 0 0 41 39 1 0 0 0 M END > CHEBI:134016 > cohibin D > A member of the class of cohibins in which the long-chain dihydroxyalkyl group at position 3 is specified as 13,14-dihydroxydotriacont-17-en-1-yl. NB The absolute configuration of the stereocentre at position 5 on the furanone ring is known to be S, but only the relative configuration of the diol moiety has been assigned as threo. It has not yet been established whether it is the (R,R)-diol (as shown here) or the (S,S)-diol. > 3 > (5S)-3-[(13RS,14RS,17Z)-13,14-dihydroxydotriacont-17-en-1-yl]-5-methylfuran-2(5H)-one > C37H68O4 > 576.935 > 576.51176 > 0 > C(CCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCCCCCCCC1=C[C@H](C)OC1=O)O)O)CC > InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-15-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21-/t33-,35+,36+/m0/s1 > GPRAXHFBRMJBIJ-GJPJLVQDSA-N > 293735-22-5 > C00047031 > 11000017 $$$$