LMFA13020003 LIPID_MAPS_STRUCTURE_DATABASE 53 54 0 0 0 0 0 0 0 0999 V2000 12.1446 9.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8590 10.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5735 9.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2880 10.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0025 9.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7169 10.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4314 9.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1459 10.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8603 9.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5748 10.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2893 9.7851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0038 10.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7182 9.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0038 11.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1446 8.9601 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.8591 8.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5735 8.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2880 8.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0025 8.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7170 8.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4314 8.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1459 8.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8604 8.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5748 8.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0012 8.5476 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7156 8.9601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7156 9.7850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0011 10.1975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2867 9.7850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2867 8.9600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5723 8.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5722 10.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0011 11.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2866 11.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4301 8.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0012 7.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2868 7.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2868 6.4850 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5724 6.0725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8579 6.4849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8578 7.3100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5723 7.7225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 7.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1434 6.0724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5724 5.2475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0013 6.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4289 7.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2866 12.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5721 12.6725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0011 12.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7144 7.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 7.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7144 8.5473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 1 15 1 0 0 0 0 15 35 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 30 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 1 0 0 0 29 32 1 6 0 0 0 28 33 1 1 0 0 0 33 34 1 0 0 0 0 26 35 1 1 0 0 0 25 36 1 6 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 37 42 1 0 0 0 0 41 43 1 1 0 0 0 40 44 1 6 0 0 0 39 45 1 1 0 0 0 38 46 1 6 0 0 0 43 47 1 0 0 0 0 34 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 47 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 M END > LMFA13020003 > 13-sophorosyloxydocosanoate 6',6''-diacetate > 13-{[6-O-acetyl-2-O-(6-O-acetyl-beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}docosanoic acid > C38H68O15 > 764.46 > Fatty Acyls [FA] > Fatty acyl glycosides [FA13] > Sophorolipids [FA1302] > - > 13-((2'-O beta-D-glucopyranosyl beta-D-glucopyranosyl)oxy)docosanoic acid 6',6''-diacetate; hydroxydocosanoic acid sophoroside > LGIFCELMJBBHMO-SGQFWHNCSA-N > InChI=1S/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42)/t27?,28-,29-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1 > C(C(CCCCCCCCC)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(=O)C)[C@@H](O)[C@H](O)[C@H]1O)CCCCCCCCCCC(=O)O > - > - > 51078 > - > - > - > 3082161 > - > - > - > - > - > - > - $$$$