Standard Compound Records

Database Entry: cq_00466

2D-Structure

3D-Structure

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Basic Information

Name:sn-glycero-3-Phosphocholine;Glycerophosphocholine
Synonyms:sn-glycero-3-Phosphocholine;Glycerophosphocholine;C00670;2-(glyceryloxy-hydroxy-phosphoryl)oxyethyl-trimethyl-ammonium;2-[[(2R)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-azanium;2-[[(2R)-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium;HMDB00049;HMDB00086;;2-[[(2,3-dihydroxypropoxy)hydroxyphosphinyl]oxy]-N,N,N-trimethyl-Ethanaminium inner salt;Choline Alfoscerate;Choline glycerophosphate;Glycerol 3-phosphocholine;Glycerol phosphorylcholine;Glycerol-3-phosphatidylcholine;Glycerophosphatidylcholine;Glycerophosphorylcholine;L-Choline hydroxide 2,3-dihydroxypropyl hydrogen phosphate inner salt;L-alpha-Glycerophosphocholine;L-alpha-Glycerophosphorylcholine;L-alpha-Glycerylphosphorylcholine;a-Glycerophosphorylcholine;a-Glycerylphosphorylcholine;alpha-Glycerophosphorylcholine;hydrogen glycerophosphate Choline;2-[[(2R)-2,3-dihydroxypropoxy]-oxido-phosphoryl]oxyethyl-trimethyl-azanium;L-1-glycero-3-phosphocholine;glycero-phosphocholine;L-1-glycero-phosphorylcholine
Molecular Weight:258.229201
Formula:C8H21NO6P+
CAS:28319-77-9
Isomeric SMILES:C[N+](C)(C)CCOP(=O)(O)OC[C@@H](CO)O
Canonical SMILES:C[N+](C)(C)CCOP(=O)(O)OCC(CO)O
InChI:InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 4.33 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.46 [Predicted by ALOGPS]; -5.15 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00670
PubChem SID:3939
PubChem CID:439285
ChemIDplus:
CHEBI:16870
HMDB:|HMDB00049||HMDB00086|
PDB Component ID:
MetaCyc ID:|GLYCERYLPHOSPHORYLCHOLINE||L-1-GLYCERO-PHOSPHORYLCHOLINE|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HNMR: HMDB00086||

HMDB_EXPERIMENTAL_HSQC: HMDB00086||

HMDB_PREDICTED_HNMR: HMDB00086 ||

HMDB_PREDICTED_CNMR: HMDB00086 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1P372327,26,25,221616N_AN_AN_AN_A
2O271537,331515N_AN_AN_AN_A
3O261437,321414N_AN_AN_AN_A
4O251337,31212N_AN_AN_AN_A
5O2210371312N_AN_AN_AN_A
6C2331927,35,17,187767.3N_AN_AN_A
7C2321826,34,15,165553.9N_AN_AN_A
8C3352133,31,24,218871.6N_AN_AN_A
9C2342032,36,19,204467.2N_AN_AN_A
10C2311735,23,13,146666.1N_AN_AN_A
11O241235,21111N_AN_AN_AN_A
12N362234,28,29,3099N_AN_AN_AN_A
13O231131,11010N_AN_AN_AN_A
14C1281636,4,5,61154.4N_AN_AN_A
15C1291636,7,8,92154.4N_AN_AN_A
16C1301636,10,11,123154.4N_AN_AN_A
17H17733N_AN_A4.055N_AN_AN_A
18H18733N_AN_A4.305N_AN_AN_A
19H15632N_AN_A4.47N_AN_AN_A
20H16632N_AN_A4.47N_AN_AN_A
21H21935N_AN_A3.39N_AN_AN_A
22H19834N_AN_A3.61N_AN_AN_A
23H20834N_AN_A3.61N_AN_AN_A
24H13531N_AN_A3.555N_AN_AN_A
25H14531N_AN_A3.805N_AN_AN_A
26H4428N_AN_A3.3N_AN_AN_A
27H5428N_AN_A3.3N_AN_AN_A
28H6428N_AN_A3.3N_AN_AN_A
29H7429N_AN_A3.3N_AN_AN_A
30H8429N_AN_A3.3N_AN_AN_A
31H9429N_AN_A3.3N_AN_AN_A
32H10430N_AN_A3.3N_AN_AN_A
33H11430N_AN_A3.3N_AN_AN_A
34H12430N_AN_A3.3N_AN_AN_A
35H3325N_AN_A2.0N_AN_AN_A
36H2224N_AN_A4.81N_AN_AN_A
37H1123N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:258.110648922
C13N14 Mass data:266.137487624
C12N15 Mass data:259.107683815
C13N15 Mass data:267.134522517

Miscellanea

Order_Status:DONE
Organism:cne; daga; dame; dbmo; dcin; dcnb; ddha; ddi; ddpo; dfru; dmgr; dncr; dtni; dyli; ehi; hsa; map; mmu; rno; aau; aav; abo; aci; aeh; ago; aha; ajs; ana; ape; atc; ath; atu; ava; azo; baa; bam; ban; bar; bat; bba; bbr; bca; bce; bch; bcl; bcn; bcz; bfr; bfs; bha; bhe; bja; bld; bli; bma; bpa; bpe; bpm; bps; bqu; bsu; bta; bte; bth; btk; btl; bur; bxe; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cho; chu; cjk; cpe; cpf; cpr; cps; ctc; cte; cvi; cya; cyb; dar; dcbr; dcgr; dde; dkla; dkwa; dme; dps; dra; dre; dsba; dsmi; dspd; dvu; eath; eba; eca; ecc; ece; eci; ecj; eco; ecp; ecs; ecsv; efa; egar; egma; egra; ehvu; eles; emte; emtr; eosa; esbi; esja; esof; espu; estu; etae; evvi; ezma; fal; fnu; fra; ftf; fth; ftl; ftu; gbe; gfo; gka; gox; gvi; hal; hch; hin; hit; hma; hso; hwa; ilo; ko; lac; ldb; lic; lil; lin; ljo; lla; lma; lmf; lmo; lpf; lpl; lpn; lpp; lsa; lsl; lwe; lxx; mag; mbo; mcp; mes; mge; mhj; mhp; mhy; mkm; mle; mmc; mmo; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mtu; net; neu; nfa; nmu; noc; nph; oih; osa; pab; pac; pae; pai; par; pat; pca; pen; pfl; pfo; pfu; pha; pin; plt; plu; pmu; pol; ppr; ppu; psb; psp; pst; pto; ptr; rba; rde; reh; ret; reu; rfr; rha; rle; rme; rru; rso; rxy; saa; sab; sac; sai; sak; sam; san; sao; sar; sas; sau; sav; sbo; sce; sco; sdy; sec; sep; ser; sfl; sfx; sha; she; shm; sil; sma; sme; smu; son; spa; spb; spg; sph; spi; spj; spk; spm; spn; spo; spr; sps; spt; spy; spz; sru; ssn; ssp; sth; stm; sto; stt; sty; tac; tcr; tde; tdn; ter; tfu; tko; tma; tpa; tte; ttj; tvo; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xla; xoo; xtr; ypa; ype; ypk; ypm; ypn; yps; zmo; afer243159; aful2234; agro; anae240017; asp62977; babo262698; bbac264462; bcer226900; bcer288681; bhal86665; bhen283166; bjap224911; blic279010; bmel29459; bmel359391; bpse28450; bqui283165; bsui204722; caulo; cjei306537; cper1502; cpne115713; cpne138677; ctep194439; ctet212717; cvio243365; ecar218491; ecol199310; ecol83334-1; ecoo157; hche349521; hinf281310; hinf71421; human; iloi283942; lint189518; lpne272624; lpne297245; lpne297246; lxyl281090; meta; mlot381; mmob267748; mmyc44101; msme246196; mtbcdc; mxan246197; ngon242231; nsp103690; nwin323098; pacn267747; parc259536; pcar338963; pfa; pfur186497; phal326442; plum243265; ppro298386; psp117; reut264198; rfel315456; rpal258594; rsol305; rsph272943; saur93062; sboy300268; sdys300267; sent209261; sent295319; sent321314; sent90370; sepi176279; sepi176280; sfle198214; shigella; smel382; sone211586; sthe292459; styp99287; tkod69014; tten119072; vcho243277; vcho; vfis312309; vpar223926; vvul196600; vvul216895; xaxo190486; xcam314565; ypes187410; ypes229193; ypes632; ypse273123; aba; afm; amt; apl; bay; bbt; bcy; bml; bmn; bmv; bpd; bpl; bra; bvi; cbf; cbo; cdf; cfa; cmi; cno; csa; dge; ecv; eli; ent; ftn; ftw; gga; har; hip; hiq; hne; kra; lbj; lca; llm; maq; mbb; mgi; mjl; mmr; mms; mmw; mpt; mse; mxa; nis; ooe; pau; pcr; pic; pmy; ppe; rci; rrs; sah; saj; sbl; sde; sdn; sen; sfr; sfv; shn; sit; spd; spf; ssa; stp; tbr; tet; tpe; vco; vei; xom; yen; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_12533||cq_18572|
Comments: