LMPR0106150078 LIPID_MAPS_STRUCTURE_DATABASE 35 39 0 0 0 0 0 0 0 0999 V2000 12.0078 -7.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8748 -7.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1449 -7.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0078 -8.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9994 -6.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8874 -6.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7337 -7.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8666 -8.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2819 -7.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1531 -6.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1365 -9.3368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7586 -5.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0245 -5.8432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6049 -7.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2776 -8.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 -7.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2693 -6.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6132 -6.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7712 -4.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4147 -9.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5435 -7.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4845 -5.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4763 -6.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6425 -4.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5435 -8.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6648 -10.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9020 -10.1997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4971 -4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1296 -3.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1302 -3.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6722 -9.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1365 -8.3319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7505 -6.8604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2651 -9.8328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1298 -10.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 6 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 1 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 1 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 14 18 1 0 0 0 0 21 25 1 0 0 0 0 24 28 1 0 0 0 0 3 32 1 6 0 0 0 12 33 1 1 0 0 0 15 34 1 6 0 0 0 11 35 1 1 0 0 M END > LMPR0106150078 > Daturaolone > 6beta-hydroxy-olean-12-en-3-one > C30H48O2 > 440.37 > Prenol Lipids [PR] > Isoprenoids [PR01] > C30 isoprenoids (triterpenes) [PR0106] > Oleanane triterpenoids [PR010615] > 3-oxo-6-beta-hydroxy-beta-amyrin > YCTXVPCDHZMBHX-QCDSSADQSA-N > InChI=1S/C30H48O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)17-25)9-10-22-28(6)12-11-23(32)26(3,4)24(28)21(31)18-30(22,29)8/h9,20-22,24,31H,10-18H2,1-8H3/t20-,21+,22+,24-,27+,28+,29+,30+/m0/s1 > [C@@]12(C)C[C@@H](O)[C@@]3([H])C(C)(C)C(CC[C@]3(C)[C@@]1([H])CC=C1[C@]3([H])CC(CC[C@@]3(CC[C@@]21C)C)(C)C)=O > - > - > - > - > - > - > 122859 > - > - > - > - > - > 35625 > 32908922 $$$$