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

Feedback

cephaeline

	Properties	Image
MNX_ID	MNXM10905
reference	chebi:231587
formula	C₂₈H₄₀N₂O₄
global charge	2
mol weight	468.638
InChIKey	DTGZHCFJNDAHEN-OZEXIGSWSA-P
InChI	InChI=1S/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/p+2/t17-,20-,23+,24-/m0/s1
SMILES	CC[C@H]1C[NH+]2CCC3=C(C=C(OC)C(OC)=C3)[C@@H]2C[C@@H]1C[C@H]1[NH2+]CCC2=CC(O)=C(OC)C=C21

MNX internals

InChI (mnx)	InChI=1/C28H38N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1
SMILES (mnx)	[CH3:1][CH2:5][C@H:17]1[CH2:16][N:30]2[CH2:9][CH2:7][C:19]3=[CH:13][C:27]([O:33][CH3:3])=[C:28]([O:34][CH3:4])[CH:15]=[C:22]3[C@@H:24]2[CH2:11][C@@H:20]1[CH2:10][C@@H:23]1[C:21]2=[CH:14][C:26]([O:32][CH3:2])=[C:25]([OH:31])[CH:12]=[C:18]2[CH2:6][CH2:8][NH:29]1

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	3
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:231587 chebi:231587 DTGZHCFJNDAHEN-OZEXIGSWSA-P	cephaeline cephaeline(2+)
kegg.compound:C09390 keggC:C09390 DTGZHCFJNDAHEN-OZEXIGSWSA-N	Cephaeline
seed.compound:cpd06285 seedM:cpd06285 DTGZHCFJNDAHEN-OZEXIGSWSA-P	Cephaeline cephaeline
metacyc.compound:CPD-14816 metacycM:CPD-14816 DTGZHCFJNDAHEN-OZEXIGSWSA-P	cephaeline
CHEBI:3533 chebi:3533 DTGZHCFJNDAHEN-OZEXIGSWSA-N	cephaeline 7',10,11-trimethoxyemetan-6'-ol Cephaelin Cephaeline
keggC:M_C09390 seedM:M_cpd06285	secondary/obsolete/fantasy identifier