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aconine

PropertiesImage
MNX_IDMNXM40145 Image of MNXM40145
referencechebi:132639
formulaC25H41NO9
global charge0
mol weight499.601
InChIKeySQMGCPHFHQGPIF-JIOYIOPFSA-N
InChIInChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1
SMILESCCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](O)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1 Image of MNXM40145
SMILES (mnx)[CH3:1][CH2:6][N:26]1[CH2:9][C@:22]2([CH2:10][O:32][CH3:2])[C@H:12]([OH:27])[CH2:7][C@H:13]([O:33][CH3:3])[C@@:24]34[C@@H:11]5[CH2:8][C@@:23]6([OH:30])[C@H:19]([OH:28])[C@@H:14]5[C@@:25]([OH:31])([C@@H:15]([C@H:16]([O:34][CH3:4])[C@H:17]23)[CH:18]41)[C@@H:20]([OH:29])[C@@H:21]6[O:35][CH3:5]
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:132639
chebi:132639
SQMGCPHFHQGPIF-JIOYIOPFSA-N 		aconine
(1alpha,3alpha,6alpha,14alpha,15alpha,16beta)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol
20-ethyl-1alpha,6,16beta-trimethoxy-4-(methoxymethyl)aconitane-3alpha,8,13,14alpha,15alpha-pentol
Jesaconine
hmdb:HMDB0247960
SQMGCPHFHQGPIF-UHFFFAOYSA-N 		Aconine
11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,5,7,8,14-pentol
aconine

seed.compound:cpd21229
seedM:cpd21229
kegg.compound:C19990
keggC:C19990
SQMGCPHFHQGPIF-JIOYIOPFSA-N
SQMGCPHFHQGPIF-KKYXKIFJSA-O 		Aconine
Jesaconine

keggC:M_C19990
seedM:M_cpd21229 		secondary/obsolete/fantasy identifier