Standard Compound Records

Database Entry: cq_02605

2D-Structure

3D-Structure

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Basic Information

Name:N-Acetyl-alpha-D-glucosamine 1-phosphate
Synonyms:N-Acetyl-alpha-D-glucosamine 1-phosphate;C04501;[(2R,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphosphonic acid;[(2R,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid;[(2R,3R,4R,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid;HMDB01109;
Molecular Weight:301.187701
Formula:C8H16NO9P
CAS:
Isomeric SMILES:CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO)O)O
Canonical SMILES:CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O
InChI:InChI=1/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:18.57 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.00 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C04501
PubChem SID:7115
PubChem CID:440364
ChemIDplus:
CHEBI:16446
HMDB:
PDB Component ID:
MetaCyc ID:|N-ACETYL-D-GLUCOSAMINE-1-P|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00186 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3342930,32,26,165556.3N_AN_AN_A
2C3302534,24,25,128894.1N_AN_AN_A
3C3322734,31,21,147770.8N_AN_AN_A
4N262134,27,699N_AN_AN_AN_A
5O241930,331717N_AN_AN_AN_A
6O252030,351818N_AN_AN_AN_A
7C3312632,33,20,136672.3N_AN_AN_A
8O211732,31313N_AN_AN_AN_A
9C4272226,28,1733170.5N_AN_AN_A
10C3332824,31,29,154476.9N_AN_AN_A
11P353025,22,23,181919N_AN_AN_AN_A
12O201631,21212N_AN_AN_AN_A
13C1282327,7,8,91123.6N_AN_AN_A
14O1713271111N_AN_AN_AN_A
15C2292433,19,10,112261.9N_AN_AN_A
16O221835,41414N_AN_AN_AN_A
17O231835,51514N_AN_AN_AN_A
18O1814351614N_AN_AN_AN_A
19O191529,11010N_AN_AN_AN_A
20H161234N_AN_A3.86N_AN_AN_A
21H12830N_AN_A5.95N_AN_AN_A
22H141032N_AN_A4.03N_AN_AN_A
23H13931N_AN_A3.4N_AN_AN_A
24H151133N_AN_A3.76N_AN_AN_A
25H7628N_AN_A2.02N_AN_AN_A
26H8628N_AN_A2.02N_AN_AN_A
27H9628N_AN_A2.02N_AN_AN_A
28H10729N_AN_A3.535N_AN_AN_A
29H11729N_AN_A3.785N_AN_AN_A
30H6526N_AN_A8.14N_AN_AN_A
31H3321N_AN_A4.81N_AN_AN_A
32H2220N_AN_A4.81N_AN_AN_A
33H4422N_AN_A2.0N_AN_AN_A
34H5423N_AN_A2.0N_AN_AN_A
35H1119N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:301.056267628
C13N14 Mass data:309.08310633
C12N15 Mass data:302.053302521
C13N15 Mass data:310.080141223

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; ; aaeo63363; afer243159; aful2234; agro; amar234826; anae240017; anthra; aper56636; asp62977; asp76114; avar240292; bant191218; bant260779; bant261594; baph198804; baph224915; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bflo203907; bfra295405; bhal86665; bhen283166; bjap224911; blic279010; blon206672; bmal243160; bmel29459; bmel359391; bpar519; bper520; bpse28450; bqui283165; bsp107806; bsub1423; bsui204722; btha57975; bthe226186; cace1488; caulo; cblo203907; cblo291272; cbur227377; ccav227941; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej192222; cjej195099; cmur83560; cpel335992; cper1502; cpne115711; cpne115713; cpne138677; cpne182082; ctep194439; ctet212717; cvio243365; daro159087; ddes207559; deth61435; dpsy177439; dvul882; ecar218491; eco; ecol199310; ecol83334-1; ecoo157; efae226185; erum254945; erum302405; fnuc190304; frant; gkau235909; gmet269799; goxy290633; gsul35554; gvio251221; hche349521; hduc233412; hhep235279; hinf281310; hinf71421; hmar272569; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; linn1642; lint189518; ljoh257314; llac1360; lmon169963; lmon265669; lpla220668; lpne272624; lpne297245; lpne297246; lxyl281090; mace188937; mbar269797; mcap243233; meta; mgal233150; mgen2097; mjan243232; mkan190192; mlep1769; mlot381; mmar267377; mmaz192952; mmob267748; mmyc44101; mpen28227; msme246196; mtbcdc; mtbrv; mthe187420; mxan246197; nequ228908; neur228410; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer287; parc259536; past100379; pcar338963; pfa; pflu205922; pfur186497; phal326442; phor53953; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; pmul747; ppro298386; psp117; psp264201; psyr223283; ptor263820; rcon781; reut264198; rfel315456; rpal258594; rpro782; rrub269796; rsol305; rsph272943; rtyp257363; saga211110; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; spne1313; spne170187; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; ssp1131-1; ssp1131; ssp1148; ssp84588; sthe264199; sthe292459; sthe299768; stok111955; styp99287; taci2303; tcru317025; tden292415; tden326298; telo197221; tmar2336; tten119072; tthe300852; tvol50339; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; ypes187410; ypes229193; ypes632; ypse273123; zmob264203
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;biocyc
Similar Structure:|cq_02477||cq_14586||cq_20093|
Comments: