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premithramycin A3'

Properties

Image

Occurences in reactions

MNX_ID

MNXM740103

	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	0

formula

C₄₀H₅₀O₁₈

charge

mass

818.29971

reference

chebi:32049

InChIKey

HEXWXHDQRMEJNB-QGYAIUEGSA-N

InChI

InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-48,51H,9,11-13H2,1-6H3/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1

SMILES

CO[C@@H]1C(O)=C(C(C)=O)C(=O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)c3c(cc4cc(O)cc(O)c4c3O)C[C@@H]12

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:32049 chebi:32049	premithramycin A3' (1S,4aS,12aS)-3-acetyl-2,6,7,9-tetrahydroxy-1-methoxy-4,5-dioxo-1,5,12,12a-tetrahydrotetracen-4a(4H)-yl 2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-lyxo-hexopyranosyl-(1->3)-2,6-dideoxy-beta-D-arabino-hexopyranoside 9-demethylpremithramycin A3 demethylpremithramycin A3
metacyc.compound:CPD-14348 metacycM:CPD-14348	9-demethylpremithramycin A3 demethylpremithramycin A3
sabiork.compound:14418 sabiorkM:14418 kegg.compound:C12386 keggC:C12386	Premithramycin A3'
seed.compound:cpd09139 seedM:cpd09139	Premithramycin A3 9-demethylpremithramycin A3 Premithramycin A3' demethylpremithramycin A3
keggC:M_C12386 seedM:M_cpd09139	secondary/obsolete/fantasy identifier