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demethylmacrocin

Properties

Image

Occurences in reactions

MNX_ID

MNXM3580

	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

formula

C₄₄H₇₄NO₁₇

charge

mass

888.49513

reference

chebi:76819

InChIKey

ALZAOGATQMXJKX-UQRCBBHQSA-O

InChI

InChI=1S/C44H73NO17/c1-11-31-28(20-56-42-38(53)37(52)35(50)24(5)58-42)16-21(2)12-13-29(47)22(3)17-27(14-15-46)39(23(4)30(48)18-32(49)60-31)62-43-36(51)34(45(9)10)40(25(6)59-43)61-33-19-44(8,55)41(54)26(7)57-33/h12-13,15-16,22-28,30-31,33-43,48,50-55H,11,14,17-20H2,1-10H3/p+1/b13-12+,21-16+/t22-,23+,24-,25-,26+,27+,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41+,42-,43+,44-/m1/s1

SMILES

CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:76819 chebi:76819	demethylmacrocin [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylazaniumyl)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-beta-D-allopyranoside demethylmacrocin(1+)
kegg.compound:C02400 keggC:C02400	Demethylmacrocin 2'''-O-Demethyllactenocin
seed.compound:cpd01597 seedM:cpd01597	Demethylmacrocin 2'''-O-Demethyllactenocin demethylmacrocin
metacyc.compound:DEMETHYLMACROCIN metacycM:DEMETHYLMACROCIN	demethylmacrocin
CHEBI:15906 chebi:15906	demethylmacrocin 2'''-O-Demethyllactenocin Demethylmacrocin [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyloxy]-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-beta-D-allopyranoside
chebi:14109 chebi:23609 chebi:4398 keggC:M_C02400 seedM:M_cpd01597	secondary/obsolete/fantasy identifier