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N(1)-(3,4-dihydroxybenzoyl)-N(8),N'(8)-citryl-bis(spermidine)

PropertiesImage
MNX_IDMNXM8926 Image of MNXM8926
referencechebi:149594
formulaC27H48N6O8
global charge2
mol weight584.715
InChIKeyWFTUITCRVHXYNE-UHFFFAOYSA-P
InChIInChI=1S/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40)/p+2
SMILES[NH3+]CCC[NH2+]CCCCNC(=O)CC(O)(CC(=O)NCCCC[NH2+]CCCNC(=O)C1=CC=C(O)C(O)=C1)C(=O)[O-]
MNX internals
InChI (mnx)InChI=1/C27H46N6O8/c28-9-5-12-29-10-1-3-14-31-23(36)18-27(41,26(39)40)19-24(37)32-15-4-2-11-30-13-6-16-33-25(38)20-7-8-21(34)22(35)17-20/h7-8,17,29-30,34-35,41H,1-6,9-16,18-19,28H2,(H,31,36)(H,32,37)(H,33,38)(H,39,40)/t27? Image of MNXM8926
SMILES (mnx)[CH2:1]([CH2:3][CH2:14][N:31]=[C:23]([CH2:18][C:27]([CH2:19][C:24](=[N:32][CH2:15][CH2:4][CH2:2][CH2:11][NH:30][CH2:13][CH2:6][CH2:16][N:33]=[C:25]([C:20]1=[CH:17][C:22]([OH:35])=[C:21]([OH:34])[CH:8]=[CH:7]1)[OH:38])[OH:37])([C:26](=[O:39])[OH:40])[OH:41])[OH:36])[CH2:10][NH:29][CH2:12][CH2:5][CH2:9][NH2:28]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)11
in models (compartimentalized) 3
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:149594
chebi:149594
WFTUITCRVHXYNE-UHFFFAOYSA-P 		N(1)-(3,4-dihydroxybenzoyl)-N(8),N'(8)-citryl-bis(spermidine)
N(1)-(3,4-dihydroxybenzoyl)-N(8),N'(8)-citryl-bis(spermidine) (2+)

CHEBI:182946
chebi:182946
WFTUITCRVHXYNE-UHFFFAOYSA-N 		2-Hydroxy-2-[2-oxo-2-[[4-[(3-aminopropyl)amino]butyl]amino]ethyl]-2-[2-oxo-2-[[4-[[3-[(3,4-dihydroxybenzoyl)amino]propyl]amino]butyl]amino]ethyl]acetic acid
2-[2-[4-(3-aminopropylamino)butylamino]-2-oxoethyl]-4-[4-[3-[(3,4-dihydroxybenzoyl)amino]propylamino]butylamino]-2-hydroxy-4-oxobutanoic acid

kegg.compound:C22069
keggC:C22069
WFTUITCRVHXYNE-UHFFFAOYSA-N 		N1-(3,4-Dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine)

metacyc.compound:CPD-11481
metacycM:CPD-11481
seed.compound:cpd22969
seedM:cpd22969
WFTUITCRVHXYNE-UHFFFAOYSA-P 		N1-(3,4-dihydroxybenzoyl)-N8,N'8-citryl-bis(spermidine)

keggC:M_C22069
seedM:M_cpd22969 		secondary/obsolete/fantasy identifier