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Lolitrem E

MNXM146407 is deprecated and here replaced by MNXM1100331
!!! Alternative mappings exist !!!
PropertiesImage
MNX_IDMNXM1100331 Image of MNXM1100331
referencechebi:205504
formulaC42H57NO7
global charge0
mol weight687.918
InChIKeyXERCMAQJPCQQAO-OKQVYEMSSA-N
InChIInChI=1S/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26+,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1
SMILESCC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4CC5=C(NC6=C5C5=C(C=C6)C(=O)[C@@H]6[C@@H](C5)C(C)(C)OC6(C)C)[C@@]43C)[C@]23O[C@@H]3[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26+,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1 Image of MNXM1100331
SMILES (mnx)[CH3:1][C:21]([CH3:2])=[CH:15][CH2:18][O:47][C:38]([CH3:7])([CH3:8])[C@@H:34]1[C@@H:32]([OH:45])[C@@H:35]2[C@:42]3([C@H:28]([CH2:14][CH2:16][C@:39]4([CH3:9])[C@:40]5([CH3:10])[C@@H:22]([CH2:13][CH2:17][C@:41]43[OH:46])[CH2:19][C:25]3=[C:33]5[NH:43][C:27]4=[C:29]3[C:24]3=[C:23]([CH:11]=[CH:12]4)[C:31](=[O:44])[C@@H:30]4[C@@H:26]([CH2:20]3)[C:36]([CH3:3])([CH3:4])[O:50][C:37]4([CH3:5])[CH3:6])[O:48]1)[O:49]2
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)7
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:205504
chebi:205504
XERCMAQJPCQQAO-OKQVYEMSSA-N 		Lolitrem E
(2S,3R,6S,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one

seed.compound:cpd31184
seedM:cpd31184
kegg.compound:C20550
keggC:C20550
XERCMAQJPCQQAO-OKQVYEMSSA-N 		Lolitrem E

metacyc.compound:CPD-17203
metacycM:CPD-17203
seed.compound:cpd32238
seedM:cpd32238
XERCMAQJPCQQAO-ZQTVSYDPSA-N 		lolitrem E

keggC:M_C20550
seedM:M_cpd31184
seedM:M_cpd32238 		secondary/obsolete/fantasy identifier