Standard Compound Records

Database Entry: cq_00846

2D-Structure

3D-Structure

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Basic Information

Name:sn-glycero-3-Phosphoethanolamine;Glycerophosphoethanolamine
Synonyms:sn-glycero-3-Phosphoethanolamine;Glycerophosphoethanolamine;1190-00-7;138020-21-0;23919-24-6;Glycerophosphorylethanolamine;Glycerylphosphorylethanolamine;Phosphoric acid, mono(2-aminoethyl) mono(2,3-dihydroxypropyl) ester;sn-Glycerol-3-phosphoethanolamine;2-aminoethoxy-glyceryloxy-phosphinic acid;2-aminoethoxy-(2,3-dihydroxypropoxy)phosphinic acid;HMDB00114;
Molecular Weight:215.141521
Formula:C5H14NO6P
CAS:1190-00-7;138020-21-0;23919-24-6
Isomeric SMILES:C(COP(=O)(O)OCC(CO)O)N
Canonical SMILES:C(COP(=O)(O)OCC(CO)O)N
InChI:InChI=1/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:37.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.30 [Predicted by ALOGPS]; -3.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01233
PubChem SID:700620
PubChem CID:123874
ChemIDplus:001190007
CHEBI:
HMDB:|HMDB00114|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_PREDICTED_HNMR: HMDB00114 ||

HMDB_PREDICTED_CNMR: HMDB00114 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O201527,241212N_AN_AN_AN_A
2P272220,19,18,151313N_AN_AN_AN_A
3C2241920,26,10,114467.3N_AN_AN_A
4O191427,231111N_AN_AN_AN_A
5O181327,399N_AN_AN_AN_A
6O151027109N_AN_AN_AN_A
7C3262124,22,17,145571.6N_AN_AN_A
8C2231819,25,8,92267.1N_AN_AN_A
9C2221726,16,6,73366.1N_AN_AN_A
10O171226,288N_AN_AN_AN_A
11C2252023,21,12,131141.3N_AN_AN_A
12O161122,177N_AN_AN_AN_A
13N211625,4,566N_AN_AN_AN_A
14H10724N_AN_A4.055N_AN_AN_A
15H11724N_AN_A4.305N_AN_AN_A
16H14926N_AN_A3.39N_AN_AN_A
17H8623N_AN_A4.29N_AN_AN_A
18H9623N_AN_A4.29N_AN_AN_A
19H6522N_AN_A3.555N_AN_AN_A
20H7522N_AN_A3.805N_AN_AN_A
21H12825N_AN_A3.02N_AN_AN_A
22H13825N_AN_A3.02N_AN_AN_A
23H3318N_AN_A2.0N_AN_AN_A
24H2217N_AN_A4.81N_AN_AN_A
25H1116N_AN_A4.78N_AN_AN_A
26H4421N_AN_A2.0N_AN_AN_A
27H5421N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:215.055873697
C13N14 Mass data:220.072647886
C12N15 Mass data:216.05290859
C13N15 Mass data:221.069682779

Miscellanea

Order_Status:DONE
Organism:aci; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bfs; bha; bhe; bja; bld; bli; bma; bpa; bpe; bps; bqu; bsu; bth; btk; bur; cac; cal; cbu; ccr; cdi; cef; cel; cgb; cgl; cho; cjk; cne; cpe; cps; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; df; u; dkla; dkwa; dmgr; dncr; dps; dra; dsba; dsmi; dspd; dtan; dtni; dvu; dyli; eath; eba; eca; ecc; ece; ecj; eco; ecs; efa; egar; egma; egra; ehi; ehvu; eles; emtr; eosa; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gox; gvi; hal; hin; hit; hma; hsa; ilo; lac; lic; lil; lin; ljo; lla; lmf; lmo; lpf; lpl; l; n; lpp; lxx; map; mbo; mge; mhj; mhp; mhy; mle; mmo; mmu; mmy; mpa; mpe; mpn; mpu; msu; msy; mtc; mtu; neu; nfa; nph; nwi; oih; pab; pac; pae; pai; par; pfl; pfo; pfu; pha; plu; pmu; ppr; ppu; psb; psp; pst; pto; rba; reu; rno; rso; sac; sai; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; s; a; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; ssp; sth; stm; sto; stt; sty; tac; tde; tfu; tko; tma; tpa; tte; ttj; tvo; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; ype; ypk; ypm; yps; zmo; aau; aav; abo; aeh; aha; ajs; azo; bam; bch; bcn; bfr; bpm; bte; btl; bxe; chu; cpf; cpr; cya; cyb; dde; dfru; dme; dre; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gbe; gfo; hch; hso; hwa; ko; ldb; lma; lpn; lsa; lsl; lwe; mag; mcp; mes; mkm; mmc; net; nmu; noc; osa; pat; pca; pen; pin; plt; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rru; rxy; saa; sab; sak; sao; sbo; sdy; she; shm; sma; sph; spi; spj; spk; sru; ssn; tcr; tdn; ter; xla; xtr; ypa; ypn; 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
Similar Structure:|cq_13517|
Comments: