Standard Compound Records

Database Entry: cq_00315

2D-Structure

3D-Structure

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Basic Information

Name:alpha-D-Galactose 1-phosphate;alpha-D-Galactopyranose 1-phosphate
Synonyms:alpha-D-Galactose 1-phosphate;alpha-D-Galactopyranose 1-phosphate;2255-14-3;Galactose-1-phosphate;alpha-D-Galactopyranose, 1-(dihydrogen phosphate);[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxyphosphonic acid;[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphonic acid;[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphosphonic acid
Molecular Weight:260.135781
Formula:C6H13O9P
CAS:2255-14-3
Isomeric SMILES:C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O
Canonical SMILES:C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)O
InChI:InChI=1/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:32.00 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:C00446
PubChem SID:700664
PubChem CID:123912
ChemIDplus:002255143
CHEBI:17973
HMDB:
PDB Component ID:|GL1|
MetaCyc ID:|ALPHA-D-GALACTOPYRANOSE-1-PHOSPHATE||GALACTOSE-1P|
UM-BBD ID:
BMRB ID:|alpha_D_galactose_1_phosphate|

NMR related

MMCD Experimental_NMR: expnmr_00251 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3242121,25,22,96690.9N_AN_AN_A
2O211824,281414N_AN_AN_AN_A
3C3252224,26,16,105573.4N_AN_AN_A
4O221924,291515N_AN_AN_AN_A
5C3282521,27,23,132277.2N_AN_AN_A
6C3262325,27,17,114472.9N_AN_AN_A
7O161425,21010N_AN_AN_AN_A
8P292622,19,20,141616N_AN_AN_AN_A
9C3272428,26,18,123371.2N_AN_AN_A
10C2232028,15,7,81161.9N_AN_AN_A
11O171526,399N_AN_AN_AN_A
12O191729,51111N_AN_AN_AN_A
13O201729,61211N_AN_AN_AN_A
14O1412291311N_AN_AN_AN_A
15O181627,488N_AN_AN_AN_A
16O151323,177N_AN_AN_AN_A
17H9724N_AN_A5.41N_AN_AN_A
18H10825N_AN_A3.49N_AN_AN_A
19H131128N_AN_A3.76N_AN_AN_A
20H11926N_AN_A3.49N_AN_AN_A
21H121027N_AN_A3.4N_AN_AN_A
22H7623N_AN_A3.535N_AN_AN_A
23H8623N_AN_A3.785N_AN_AN_A
24H2216N_AN_A4.81N_AN_AN_A
25H3317N_AN_A4.81N_AN_AN_A
26H5519N_AN_A2.0N_AN_AN_A
27H6520N_AN_A2.0N_AN_AN_A
28H4418N_AN_A4.81N_AN_AN_A
29H1115N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:260.029718526
C13N14 Mass data:266.049847553
C12N15 Mass data:260.029718526
C13N15 Mass data:266.049847553

Miscellanea

Order_Status:DONE
Organism:ath; bcl; bcz; bfs; bha; bld; bli; blo; bsu; bth; cac; cal; cdi; cef; cel; cgb; cgl; cjk; cme; cne; cpe; ctc; daga; dame; dbmo; dcbr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dme; dmgr; dncr; dsba; dsmi; dspd; dtni; dyli; eath; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; efa; egma; egra; ehi; ehvu; elco; eles; el; a; emtr; eosa; epba; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gsu; hin; hit; hsa; lac; lic; lil; ljo; lla; lpl; mac; map; mba; mbo; mma; mmu; mpa; msu; mtc; mtu; nfa; pac; pai; pfu; pgi; pha; pho; plu; pmu; ppr; rba; sak; sce; sco; sec; sfl; sfx; sma; smu; son; spn; spo; spr; spt; ssp; stc; stl; stm; stt; sty; tbd; tcr; tde; tfu; tko; tma; tpa; tte; tth; ttj; vch; vfi; vpa; vvu; vvy; ype; ypk; ypm; yps; aau; aba; ace; ade; aha; art; bfr; chu; cpf; cpr; dde; dge; eci; ecp; ecsv; elsa; emte; esja; fal; fra; ftf; fth; ftl; gfo; gme; hso; ko; lma; lsa; lsl; mav; msm; mta; nar; nmu; osa; pat; pca; pin; ppd; ptr; rha; saz; sbo; sde; sdn; sdy; sfr; sgl; she; shm; shw; spd; sru; ssn; sus; tpe; xla; xtr; ypa; ypn; afer243159; aful2234; anae240017; asp62977; avar240292; babo262698; bant191218; bmel359391; bsui204722; caulo; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; ddes207559; dpsy177439; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; mgen2097; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; nwin323098; pacn267747; paer178306; parc259536; pcar338963; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saur282458; saur282459; saur93062; sboy300268; sdys300267; sepi176279; spom246200; sthe292459; tcru317025; tden292415; tkod69014; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190; afm; afw; ani; aor; apl; asu; bay; cbe; cfa; csc; ecv; eli; ent; fjo; fno; ftw; gga; gur; hip; hiq; kra; lbj; llm; lre; mbb; mbu; nis; pas; pcl; pic; pla; rci; rrs; sbl; sbm; sen; sfv; shn; slo; spc; spu; ssa; sun; tet; tme; tpt; vco; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc
Similar Structure:|cq_00460||cq_00680||cq_00445||cq_02250||cq_00777||cq_00070||cq_02028||cq_00802||cq_19773||cq_19772|
Comments: