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

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terpendole J

MNXM109209 is deprecated and here replaced by MNXM1100327
!!! Alternative mappings exist !!!

	Properties	Image
MNX_ID	MNXM1100327
reference	chebi:66209
formula	C₃₂H₄₃NO₅
global charge	0
mol weight	521.698
InChIKey	GLVMTITYOKYZRQ-JSVBYLJXSA-N
InChI	InChI=1S/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3/t19-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1
SMILES	CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4CC5=C(NC6=C5C=CC=C6)[C@@]43C)[C@]23O[C@@H]3[C@@H]1O

MNX internals

InChI (mnx)	InChI=1/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3/t19-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1
SMILES (mnx)	[CH3:1][C:18]([CH3:2])=[CH:13][CH2:16][O:36][C:28]([CH3:3])([CH3:4])[C@@H:26]1[C@@H:24]([OH:34])[C@@H:27]2[C@:32]3([C@H:23]([CH2:12][CH2:14][C@:29]4([CH3:5])[C@:30]5([CH3:6])[C@@H:19]([CH2:11][CH2:15][C@:31]43[OH:35])[CH2:17][C:21]3=[C:25]5[NH:33][C:22]4=[CH:10][CH:8]=[CH:7][CH:9]=[C:20]34)[O:37]1)[O:38]2

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	5
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:66209 chebi:66209 GLVMTITYOKYZRQ-JSVBYLJXSA-N	terpendole J (2S,3R,3aR,4aS,4bS,6aS,12bS,12cR,14aS)-12b,12c-dimethyl-2-{2-[(3-methylbut-2-en-1-yl)oxy]propan-2-yl}-3,3a,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2H,4bH-oxireno[4',4a']chromeno[5',6':6,7]indeno[1,2-b]indole-3,4b-diol
seed.compound:cpd31180 seedM:cpd31180 kegg.compound:C20545 keggC:C20545 GLVMTITYOKYZRQ-JSVBYLJXSA-N	Terpendole J
metacyc.compound:CPD-17197 metacycM:CPD-17197 seed.compound:cpd33780 seedM:cpd33780 GLVMTITYOKYZRQ-JZKQHWSLSA-N	terpendole J
keggC:M_C20545 seedM:M_cpd31180 seedM:M_cpd33780	secondary/obsolete/fantasy identifier