Feedback

(+)-aplasmomycin

Properties

Image

Occurences in reactions

MNX_ID

MNXM30075

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

formula

C₄₀H₆₀BNaO₁₄

charge

mass

798.39738

reference

chebi:32617

InChIKey

GEIYDRPAWIMINR-ZDKANEFWSA-N

InChI

InChI=1S/C40H60BO14.Na/c1-21-15-17-31-37(5,6)29(42)13-9-11-26-20-28(24(4)47-26)49-36(45)34-40-22(2)16-18-32(51-40)38(7,8)30(43)14-10-12-25-19-27(23(3)46-25)48-35(44)33-39(21,50-31)54-41(52-33,53-34)55-40;/h9-12,21-34,42-43H,13-20H2,1-8H3;/q-1;+1/b11-9+,12-10+;/t21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,39+,40+,41?;/m1./s1

SMILES

C[C@H]1O[C@@H]2/C=C/C[C@@H](O)C(C)(C)[C@@H]3CC[C@@H](C)[C@]4(O3)O[B-]35O[C@@H](C(=O)O[C@H]1C2)[C@@]1(O[C@@H](CC[C@H]1C)C(C)(C)[C@H](O)C/C=C/[C@@H]1C[C@H](OC(=O)[C@@H]4O3)[C@@H](C)O1)O5.[Na+]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:32617 chebi:32617	(+)-aplasmomycin aplasmomycin sodium [(1R,2R,5S,6R,8S,9E,12R,14S,17R,18R,19R,22S,23R,25S,26E,29R,31S,34R)-12,29-dihydroxy-1,2,18,19-tetra(hydroxy-kappaO)-6,13,13,17,23,30,30,34-octamethyl-4,7,21,24,35,37-hexaoxapentacyclo[29.3.1.1(5,8).1(14,18).1(22,25)]octatriaconta-9,26-diene-3,20-dionato(4-)]borate(1-)