Standard Compound Records

Database Entry: cq_00449

2D-Structure

3D-Structure

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Basic Information

Name:5-Hydroxy-L-tryptophan
Synonyms:5-Hydroxy-L-tryptophan;4350-09-8;C00643;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;HMDB00472;
Molecular Weight:220.22458
Formula:C11H12N2O3
CAS:4350-09-8
Isomeric SMILES:C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N
Canonical SMILES:C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
InChI:InChI=1/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:3.65 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.56 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00643
PubChem SID:3916
PubChem CID:439280
ChemIDplus:
CHEBI:17780
HMDB:|HMDB00472|
PDB Component ID:|HRP|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00372 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00472||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201821,23,711111.0N_AN_AN_A
2C3211920,24,822112.5N_AN_AN_A
3C3222023,25,944103.5N_AN_AN_A
4C3181626,17,655123.0N_AN_AN_A
5C2272526,28,10,113333.0N_AN_AN_A
6C4232120,22,1577152.5N_AN_AN_A
7C4242221,25,171010129.0N_AN_AN_A
8C4252322,24,2688129.0N_AN_AN_A
9C4262418,27,2566111.0N_AN_AN_A
10C3282627,19,16,129957.8N_AN_AN_A
11C4191728,14,131111175.0N_AN_AN_A
12N161428,3,41212N_AN_AN_AN_A
13N171518,24,51313N_AN_AN_AN_A
14O151323,21414N_AN_AN_AN_A
15O141219,11515N_AN_AN_AN_A
16O1311191615N_AN_AN_AN_A
17H10927N_AN_A2.795N_AN_AN_A
18H11927N_AN_A3.045N_AN_AN_A
19H121028N_AN_A3.88N_AN_AN_A
20H7620N_AN_A6.65N_AN_AN_A
21H8721N_AN_A7.16N_AN_AN_A
22H9822N_AN_A6.65N_AN_AN_A
23H6518N_AN_A7.18N_AN_AN_A
24H3316N_AN_A8.81N_AN_AN_A
25H4316N_AN_A8.81N_AN_AN_A
26H5417N_AN_A10.85N_AN_AN_A
27H2215N_AN_A9.83N_AN_AN_A
28H1114N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:220.084792262
C13N14 Mass data:231.121695478
C12N15 Mass data:222.078862048
C13N15 Mass data:233.115765264

Miscellanea

Order_Status:DONE
Organism:bur; cal; cel; cne; daga; dame; dbmo; dcbr; dcin; dcnb; ddpo; dfru; dme; dmgr; dncr; dtni; egma; eppa; hsa; map; mlo; mmu; noc; nwi; pmm; pmt; ppu; rno; sil; ype; ypk; ypm; yps; aba; ago; bta; cfa; dde; ddha; dkwa; dre; dvl; dvu; dyli; ecsv; esja; espu; fra; gga; ko; mmr; pen; ptr; rxy; sce; sit; sru; ssc; sus; xtr; ypa; ypn; afm; afw; ani; aor; dsba; dsmi; dspd; ppf; sen; spu; tet; xau; ypi; ypp
Location:Fridge C UW Box 1 F1
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:|cq_00692|
Comments: