Standard Compound Records

Database Entry: cq_00250

2D-Structure

3D-Structure

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Basic Information

Name:Ethanolamine phosphate;O-Phosphorylethanolamine;Phosphoethanolamine;O-Phosphoethanolamine
Synonyms:Ethanolamine phosphate;O-Phosphorylethanolamine;Phosphoethanolamine;O-Phosphoethanolamine;1071-23-4;2-AMINOETHYL PHOSPHATE;2-Aminoethyl dihydrogen phosphate;Colamine phosphate;EINECS 213-988-5;Ethanol, 2-amino-, dihydrogen phosphate (ester);Ethanol, 2-amino-, phosphate;Ethanolamine O-phosphate;Mono(2-aminoethyl) phosphate;NSC 254167;Pe 104;Phosphonoethanolamine;Phosphoric acid, 2-aminoethyl phenyl ester;Phosphoryethanolamine;Phosphorylethanolamine;2-aminoethoxyphosphonic acid;HMDB00224;;2-Aminoethanol O-phosphate;2-amino-Ethanol dihydrogen phosphate;Monoaminoethyl phosphate
Molecular Weight:141.062981
Formula:C2H8NO4P
CAS:1071-23-4
Isomeric SMILES:C(COP(=O)(O)O)N
Canonical SMILES:C(COP(=O)(O)O)N
InChI:InChI=1/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
Experimental Water Solubility:72 mg/mL [HMP experimental]
Predicted Water Solubility:1000.0 mg/mL [MEYLAN,WM et al. (1996)]; 27 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.53 [Predicted by ALOGPS]; -2.5 [Predicted by PubChem via XLOGP]; -1.69 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C00346
PubChem SID:157361
PubChem CID:1015
ChemIDplus:001071234
CHEBI:17553
HMDB:|HMDB00224|
PDB Component ID:|PSE||OPE|
MetaCyc ID:|PHOSPHORYL-ETHANOLAMINE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00411 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00224||

HMDB_EXPERIMENTAL_HSQC: HMDB00224||

HMDB_PREDICTED_HNMR: HMDB00224 ||

HMDB_PREDICTED_CNMR: HMDB00224 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O12716,1477N_AN_AN_AN_A
2P161112,10,11,988N_AN_AN_AN_A
3C214912,15,5,62266.8N_AN_AN_A
4O10616,144N_AN_AN_AN_A
5O11616,254N_AN_AN_AN_A
6O951664N_AN_AN_AN_A
7C2151014,13,7,81141.3N_AN_AN_A
8N13815,3,433N_AN_AN_AN_A
9H5314N_AN_A4.29N_AN_AN_A
10H6314N_AN_A4.29N_AN_AN_A
11H7415N_AN_A3.02N_AN_AN_A
12H8415N_AN_A3.02N_AN_AN_A
13H1110N_AN_A2.0N_AN_AN_A
14H2111N_AN_A2.0N_AN_AN_A
15H3213N_AN_A2.0N_AN_AN_A
16H4213N_AN_A2.0N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00224||

C12N14 Mass data:141.01909426
C13N14 Mass data:143.025803936
C12N15 Mass data:142.016129154
C13N15 Mass data:144.022838829

Miscellanea

Order_Status:DONE
Organism:ago; ath; ava; baa; ban; bar; bat; bbr; bca; bce; bcz; bma; bpa; bpe; bps; btk; bur; cal; ccr; cel; cho; cme; cne; cpe; cpv; cvi; daga; dame; dbmo; dcbr; dcgr; dcin; dcnb; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dpyo; dsba; dsmi; dspd; dtan; dtni; dyli; eath; ebna; ecu; egar; egma; egra; ehan; ehi; hvu; elco; eles; elsa; emtr; eosa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gox; hsa; ilo; lmf; lmo; lpf; lpn; lpp; map; mbo; mmu; mtc; mtu; noc; pae; pfa; pfl; reu; rno; rso; sac; sam; sar; sas; sce; sma; spo; sth; tbr; tcr; tpv; xac; xcb; xcc; xcv; xoo; aav; aba; bam; bch; bcn; bpm; bte; btl; bxe; cno; cpf; cpr; ecsv; ehvu; emte; esja; ftf; ftl; ko; lma; nar; osa; pen; ptr; reh; rfr; rha; sab; saz; sco; sus; xla; xtr; afm; ani; aor; bbt; bcy; bml; bmn; bmv; bpd; bpl; bra; bvi; cfa; cmi; dpkn; ftw; gga; mbb; pap; pau; pic; rme; sah; saj; sao; sen; spu; tan; tet; xom
Location:Fridge C UW Box 1 B1
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: