Search MNXref
 Feedback

Decaline

PropertiesImage
MNX_IDMNXM48856 Image of MNXM48856
referencechebi:4345
formulaC26H31NO5
global charge0
mol weight437.536
InChIKeyPXXNTAGJWPJAGM-VCOUNFBDSA-N
InChIInChI=1S/C26H31NO5/c1-29-24-15-21-22-14-20(13-18-5-3-4-12-27(18)22)32-26(28)11-8-17-6-9-19(10-7-17)31-23(21)16-25(24)30-2/h6-7,9-10,15-16,18,20,22H,3-5,8,11-14H2,1-2H3/t18-,20-,22-/m0/s1
SMILESCOC1=C(OC)C=C2C(=C1)OC1=CC=C(C=C1)CCC(=O)O[C@H]1C[C@@H]3CCCCN3[C@H]2C1
MNX internals
InChI (mnx)InChI=1/C26H31NO5/c1-29-24-15-21-22-14-20(13-18-5-3-4-12-27(18)22)32-26(28)11-8-17-6-9-19(10-7-17)31-23(21)16-25(24)30-2/h6-7,9-10,15-16,18,20,22H,3-5,8,11-14H2,1-2H3/t18-,20-,22-/m0/s1 Image of MNXM48856
SMILES (mnx)[CH3:1][O:29][C:24]1=[C:25]([O:30][CH3:2])[CH:16]=[C:23]2[C:21](=[CH:15]1)[C@@H:22]1[CH2:14][C@H:20]([CH2:13][C@@H:18]3[CH2:5][CH2:3][CH2:4][CH2:12][N:27]31)[O:32][C:26](=[O:28])[CH2:11][CH2:8][C:17]1=[CH:6][CH:9]=[C:19]([CH:10]=[CH:7]1)[O:31]2
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
IdentifierDescription

CHEBI:4345
chebi:4345
PXXNTAGJWPJAGM-VCOUNFBDSA-N 		Decaline

seed.compound:cpd07475
seedM:cpd07475
kegg.compound:C10589
keggC:C10589
PXXNTAGJWPJAGM-VCOUNFBDSA-N
PXXNTAGJWPJAGM-VCOUNFBDSA-O 		Decaline
Decalin

keggC:M_C10589
seedM:M_cpd07475 		secondary/obsolete/fantasy identifier