Standard Compound Records

Database Entry: cq_00451

2D-Structure

3D-Structure

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Basic Information

Name:N-Acetyl-D-mannosamine;2-Acetamido-2-deoxy-D-mannose
Synonyms:N-Acetyl-D-mannosamine;2-Acetamido-2-deoxy-D-mannose;3615-17-6;C00645;N-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide;N-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide;N-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide;HMDB01129;
Molecular Weight:221.2078
Formula:C8H15NO6
CAS:3615-17-6
Isomeric SMILES:CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
Canonical SMILES:CC(=O)NC1C(C(C(OC1O)CO)O)O
InChI:InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:259 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.59 [Predicted by ALOGPS]; -2.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00645
PubChem SID:3918
PubChem CID:439281
ChemIDplus:
CHEBI:17122
HMDB:|HMDB01129|
PDB Component ID:
MetaCyc ID:|N-ACETYL-D-MANNOSAMINE|
UM-BBD ID:
BMRB ID:|N_acetyl_D_mannosamine|

NMR related

MMCD Experimental_NMR: expnmr_00103 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3302729,26,22,155558.952.327N_AN_A
2C3292630,28,20,147771.081.108N_AN_A
3C3262330,21,18,118891.8103.567N_AN_A
4N221930,23,599N_A124.539N_AN_A
5C3282529,27,19,136672.679.937N_AN_A
6O201729,41313N_AN_AN_AN_A
7O211826,271515N_AN_AN_AN_A
8O181526,21414N_AN_AN_AN_A
9C4232022,24,1633170.5172.243N_AN_A
10C3272428,21,25,124477.177.197N_AN_A
11O191628,31212N_AN_AN_AN_A
12C1242123,6,7,81123.623.838N_AN_A
13O1613231111N_AN_AN_AN_A
14C2252227,17,9,102262.270.575N_AN_A
15O171425,11010N_AN_AN_AN_A
16H151230N_AN_A3.865.478N_AN_A
17H141129N_AN_A4.034.663N_AN_A
18H11826N_AN_A5.956.386N_AN_A
19H131028N_AN_A3.43.890N_AN_A
20H12927N_AN_A3.764.828N_AN_A
21H6624N_AN_A2.023.128N_AN_A
22H7624N_AN_A2.022.388N_AN_A
23H8624N_AN_A2.023.405N_AN_A
24H9725N_AN_A3.5354.579N_AN_A
25H10725N_AN_A3.7854.975N_AN_A
26H5522N_AN_A8.146.303N_AN_A
27H4420N_AN_A4.810.429N_AN_A
28H2218N_AN_A2.01.192N_AN_A
29H3319N_AN_A4.810.304N_AN_A
30H1117N_AN_A4.780.135N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01129||

C12N14 Mass data:221.089937219
C13N14 Mass data:229.116775922
C12N15 Mass data:222.086972113
C13N15 Mass data:230.113810815

Miscellanea

Order_Status:DONE
Organism:aci; ago; ama; ana; atc; ath; atu; ava; baa; bab; ban; bar; bas; bat; bba; bbr; bca; bce; bcl; bcz; bfl; bfr; bfs; bha; bhe; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; chy; cjk; cjr; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; ctc; cte; ctr; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dra; dsba; dsmi; dspd; dtni; dvu; dyli; eba; eca; ecc; ece; ecj; ecn; eco; ecs; efa; ehi; ehvu; eles; emtr; eosa; eru; erw; esbi; esof; etae; evvi; ezma; fnu; ftu; gka; gox; gsu; gvi; hdu; hhe; hin; hit; hma; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mmu; mmy; mpa; msu; msy; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; par; pcu; pfa; pfl; pfu; pgi; pha; pho; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; rco; reu; rfe; rno; rpa; rpr; rso; rty; sac; sag; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sma; sme; smu; son; spa; spb; spg; spm; spn; spr; sps; spt; spy; spz; ssp; sth; stm; stt; sty; syc; syn; syw; tbd; tbr; tel; tko; tma; tte; tth; ttj; twh; tws; vch; vfi; vpa; vvu; vvy; wbm; wbr; wol; wsu; xac; xcb; xcc; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aav; aba; abo; ace; ade; aeh; aha; ajs; azo; bam; bch; bcn; bmf; bpm; bte; btl; bxe; cff; chu; cje; cno; cpf; cph; cpr; cya; cyb; dge; dre; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; gbe; gfo; gme; hch; hne; hpa; hso; hwa; ko; ldb; lsa; lsl; lwe; mag; mav; mbu; mcp; mes; mgm; mhu; mkm; mmc; mmr; msm; mst; mta; mtp; mxa; nar; net; nha; nmu; pat; pca; pen; pfo; pin; pol; ppd; ptr; rbe; rde; reh; ret; rfr; rha; rme; rpb; rpc; rpd; rpe; rru; rxy; saa; sab; sak; sal; sao; sat; saz; sbo; sdy; sgl; spd; sph; spi; spj; spk; sru; ssc; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; tpe; xcv; xla; ypa; ypn; aful2234; amar234826; asp62977; avar240292; bant191218; baph224915; bflo203907; bhen283166; bqui283165; bsp107806; bsui204722; caulo; cbur227377; cjej192222; cjej195099; deth61435; erum254945; erum302405; frant; hhep235279; hinf281310; hpy; hpyl85963; hsp64091; human; iloi283942; lint189518; ljoh257314; lpne297245; lpne297246; mgal233150; mgen2097; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; nequ228908; nmen491; nmen65699; nwin323098; past100379; pmul747; rcon781; rpro782; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; sepi176279; spom246200; twhi203267; uure2130; vcho243277; vcho; vfis312309; wpip955; wsp80849; wsuc844; xfas183190; afm; afw; amt; ang; apl; bay; bbt; bcy; bml; bmn; bmv; bpd; bpl; bra; bvi; cba; cbd; cbe; cbf; cbh; cbo; cdf; cel; cfa; cha; cjd; cjj; ckl; cmi; csc; cth; drm; dsy; ecv; eli; ent; fjo; fno; fps; ftw; gga; gur; hac; har; hip; kra; lbu; lre; mae; mbb; mem; mjl; mmq; mms; mmw; mmz; mpt; msi; mvn; nis; nmc; ots; pap; pau; pic; pmb; pme; pmf; pmg; pmy; pvi; rci; rrs; sah; saj; sbl; sen; sfv; spf; spu; ssa; swi; syr; syx; tme; tpt; vco; xau; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_14557||cq_00102||cq_01891||cq_14594||cq_00774||cq_01648||cq_02285||cq_10673||cq_02840||cq_14506|
Comments: