LMST01160015 LIPID_MAPS_STRUCTURE_DATABASE 42 47 0 0 0 999 V2000 -4.3713 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 -3.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 -1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 -3.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 -2.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 -1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 -1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 -1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 0.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4855 -0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 0.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 -0.1553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 -4.1567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -0.6529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 -2.1543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 0.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 1.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 2.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 1.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 1.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 2.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 3.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 1.1523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 3.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 4.1567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2131 -2.4115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6394 -3.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1818 -2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 -3.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -1.9622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 1.0031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 -1.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 -0.9857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 0.4252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 1 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 35 1 1 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 1 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 35 1 1 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 1 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 22 1 1 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 6 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 25 39 1 6 0 0 10 40 1 6 0 0 9 41 1 1 0 0 17 42 1 6 0 0 M END > LMST01160015 > Physapubenolide > (20S,22R)-15alpha-acetoxy-5beta,6beta-epoxy-4beta,14beta-dihydroxy-1-oxo-witha- 2,24-dienolide > C30H40O8 > 528.27 > Sterol Lipids [ST] > Sterols [ST01] > Withanolides and derivatives [ST0116] > - > 15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-6,12-dihydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-13-yl acetate > OPYWYTLAPWWTKW-RHITVKEVSA-N > InChI=1S/C30H40O8/c1-14-11-21(37-26(34)15(14)2)16(3)19-12-24(36-17(4)31)29(35)20-13-25-30(38-25)23(33)8-7-22(32)28(30,6)18(20)9-10-27(19,29)5/h7-8,16,18-21,23-25,33,35H,9-13H2,1-6H3/t16-,18-,19+,20+,21+,23-,24-,25+,27+,28-,29+,30+/m0/s1 > C1C(=O)[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@@H]([C@]5([H])OC(=O)C(C)=C(C)C5)C)C[C@H](OC(=O)C)[C@]4(O)[C@]3([H])C[C@H]3O[C@@]23[C@@H](O)C=1 > - > HMDB0033976 > - > ST 30:7;O8 > - > - > 101317813 > - > - > - > - > - > 300354 > - $$$$