MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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ADP-D-glycero-beta-D-manno-heptose

	Properties	Image
MNX_ID	MNXM1107947
reference	chebi:59967
formula	C₁₇H₂₅N₅O₁₆P₂
global charge	-2
mol weight	617.354
InChIKey	KMSFWBYFWSKGGR-FQBROAFUSA-L
InChI	InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/p-2/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1
SMILES	NC1=C2N=CN([C@@H]3O[C@H](COP(=O)([O-])OP(=O)([O-])O[C@@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1

MNX internals

InChI (mnx)	InChI=1/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9+,10+,11-,12+,13-,16-,17+/m1/s1
SMILES (mnx)	[CH2:1]([C@H:5]([C@@H:13]1[C@@H:10]([OH:27])[C@H:9]([OH:26])[C@H:12]([OH:29])[C@H:17]([O:37][P:40]([OH:32])(=[O:33])[O:38][P:39]([OH:30])(=[O:31])[O:34][CH2:2][C@@H:6]2[C@@H:8]([OH:25])[C@@H:11]([OH:28])[C@H:16]([N:22]3[CH:4]=[N:21][C:7]4=[C:14]([NH2:18])[N:19]=[CH:3][N:20]=[C:15]43)[O:35]2)[O:36]1)[OH:24])[OH:23]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	16
in models (compartimentalized)	4

Similar chemical compounds in external resources
Identifier	Description
CHEBI:59967 chebi:59967 KMSFWBYFWSKGGR-FQBROAFUSA-L	ADP-D-glycero-beta-D-manno-heptose ADP-D-glycero-beta-D-manno-heptose(2-) adenine 5'-[3-(D-glycero-beta-D-manno-heptopyranosyl) diphosphate]
bigg.metabolite:adphep_DD biggM:adphep_DD	ADP-D-glycero-D-manno-heptose
seed.compound:cpd03830 seedM:cpd03830 KMSFWBYFWSKGGR-FQBROAFUSA-L	ADP-D-glycero-D-manno-heptose 2-[[[5-[(6-amino-9H-purin-9-yl)]-3,4-dihydroxy-tetrahydrofuran- 2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxy-6- (1,2-dihydroxyethyl)tetrahydropyran-3,4,5-triol ADP-D-beta-D-heptose ADP-D-glycero-beta-D-manno-heptose adphep-D,D
kegg.compound:C06397 keggC:C06397 KMSFWBYFWSKGGR-FQBROAFUSA-N	ADP-D-glycero-beta-D-manno-heptose
metacyc.compound:ADP-D-GLYCERO-D-MANNO-HEPTOSE metacycM:ADP-D-GLYCERO-D-MANNO-HEPTOSE KMSFWBYFWSKGGR-FQBROAFUSA-L	ADP-D-glycero-beta-D-manno-heptose 2-[[[5-[(6-amino-9H-purin-9-yl)]-3,4-dihydroxy-tetrahydrofuran- 2-yl]methoxy-hydroxy-phosphinoyl]oxy-hydroxy-phosphinoyl]oxy-6- (1,2-dihydroxyethyl)tetrahydropyran-3,4,5-triol ADP-D-beta-D-heptose D,D-Hep
CHEBI:59966 chebi:59966 KMSFWBYFWSKGGR-FQBROAFUSA-N	ADP-D-glycero-beta-D-manno-heptose adenine 5'-[3-(D-glycero-beta-D-manno-heptopyranosyl) dihydrogen diphosphate]
biggM:M_adphep_DD keggC:M_C06397 seedM:M_cpd03830	secondary/obsolete/fantasy identifier