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4-O-deacetyl-16-O-demethylvindoline

PropertiesImage
MNX_IDMNXM4248 Image of MNXM4248
referencechebi:57657
formulaC22H29N2O5
global charge1
mol weight401.483
InChIKeyMNCVVTFLNVITRD-RLFCDOPRSA-O
InChIInChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/p+1/t16-,17+,18+,20+,21+,22-/m0/s1
SMILESCC[C@]12C=CC[NH+]3CC[C@@]4(C5=C(C=C(O)C=C5)N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32
MNX internals
InChI (mnx)InChI=1/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/t16-,17+,18+,20+,21+,22-/m0/s1 Image of MNXM4248
SMILES (mnx)[CH3:1][CH2:4][C@:20]12[CH:8]=[CH:5][CH2:10][N:24]3[CH2:11][CH2:9][C@@:21]4([C:14]5=[CH:7][CH:6]=[C:13]([OH:25])[CH:12]=[C:15]5[N:23]([CH3:2])[C@H:17]4[C@:22]([C:19](=[O:27])[O:29][CH3:3])([OH:28])[C@@H:18]1[OH:26])[C@H:16]23
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)2
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:57657
chebi:57657
MNCVVTFLNVITRD-RLFCDOPRSA-O 		4-O-deacetyl-16-O-demethylvindoline
11-O-demethyl-17-O-deacetylvindolinium cation
11-O-demethyl-17-O-deacetylvindolinium(1+)
3beta,4beta,16-trihydroxy-3alpha-(methoxycarbonyl)-1-methyl-6,7-didehydro-2beta, 5alpha,12beta,19alpha-aspidospermidin-9-ium
methyl (2beta,3beta,4beta,5alpha,19alpha)-3,4,16-trihydroxy-1-methyl-6,7-didehydroaspidospermidin-9-ium-3-carboxylate

kegg.compound:C04318
keggC:C04318
vmhM:11od17odeacvind
vmhmetabolite:11od17odeacvind
MNCVVTFLNVITRD-RLFCDOPRSA-N 		11-O-Demethyl-17-O-deacetylvindoline

seed.compound:cpd02650
seedM:cpd02650
MNCVVTFLNVITRD-RLFCDOPRSA-O 		11-O-Demethyl-17-O-deacetylvindoline
11-O-demethyl-17-O-deacetylvindoline

metacyc.compound:11-O-DEMETHYL-17-O-DEACETYLVINDOLINE
metacycM:11-O-DEMETHYL-17-O-DEACETYLVINDOLINE
MNCVVTFLNVITRD-RLFCDOPRSA-O 		11-O-demethyl-17-O-deacetylvindoline

CHEBI:16147
chebi:16147
MNCVVTFLNVITRD-RLFCDOPRSA-N 		11-O-demethyl-17-O-deacetylvindoline
11-O-Demethyl-17-O-deacetylvindoline
methyl 3beta,4beta,16-trihydroxy-1-methyl-6,7-didehydro-2beta,5alpha,12beta,19alpha-aspidospermidine-3alpha-carboxylate

chebi:11309
chebi:19117
chebi:718
keggC:M_C04318
seedM:M_cpd02650
vmhM:M_11od17odeacvind 		secondary/obsolete/fantasy identifier