MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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Omphalotin

	Properties	Image
MNX_ID	MNXM128869
reference	chebi:220960
formula	C₆₉H₁₁₅N₁₃O₁₂
global charge	0
mol weight	1318.758
InChIKey	RPRXGEAIZUOLRT-PBLSCUQCSA-N
InChI	InChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86)/t43-,44-,45-,49-,53+,54-,55-,56-,57-,58+,59-,60-/m0/s1
SMILES	CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](C(C)C)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O

MNX internals

InChI (mnx)	InChI=1/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86)/t43-,44-,45-,49-,53+,54-,55-,56-,57-,58+,59-,60-/m0/s1
SMILES (mnx)	[CH3:1][CH2:26][C@H:43]([CH3:14])[C@H:54]1[C:64](=[O:89])[N:79]([CH3:22])[C@H:58]([CH:42]([CH3:12])[CH3:13])[C:69](=[O:94])[N:80]([CH3:23])[C@@H:56]([CH:40]([CH3:8])[CH3:9])[C:65](=[O:90])[N:76]([CH3:19])[CH2:37][C:52](=[O:85])[N:77]([CH3:20])[C@@H:57]([CH:41]([CH3:10])[CH3:11])[C:68](=[O:93])[N:82]([CH3:25])[C@@H:60]([C@@H:45]([CH3:16])[CH2:28][CH3:3])[C:67](=[O:92])[N:75]([CH3:18])[CH2:36][C:51]([OH:84])=[N:72][C@H:53]([CH:38]([CH3:4])[CH3:5])[C:63](=[O:88])[N:81]([CH3:24])[C@@H:59]([C@@H:44]([CH3:15])[CH2:27][CH3:2])[C:66](=[O:91])[N:74]([CH3:17])[CH2:35][C:50]([OH:83])=[N:71][C@@H:49]([CH2:33][C:46]2=[CH:34][NH:70][C:48]3=[CH:32][CH:30]=[CH:29][CH:31]=[C:47]23)[C:62](=[O:87])[N:78]([CH3:21])[C@@H:55]([CH:39]([CH3:6])[CH3:7])[C:61]([OH:86])=[N:73]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:220960 chebi:220960 RPRXGEAIZUOLRT-PBLSCUQCSA-N	Omphalotin (3S,6S,9S,12S,15S,21S,24S,30S,33S)-9,21,30-tris[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,28,31,34-nonamethyl-3,6,12,24,33-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
hmdb:HMDB0031915 RPRXGEAIZUOLRT-UHFFFAOYSA-N	Omphalotin A 15-(1H-indol-3-ylmethyl)-3,6,12,24,33-pentaisopropyl-1,4,7,13,19,22,28,31,34-nonamethyl-9,21,30-tris(sec-butyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone 9,21,30-tris(butan-2-yl)-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,28,31,34-nonamethyl-3,6,12,24,33-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone Omphalotin a
hmdb:HMDB31915	secondary/obsolete/fantasy identifier