Standard Compound Records

Database Entry: cq_00363

2D-Structure

3D-Structure

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Basic Information

Name:Naringenin;4',5,7-Trihydroxyflavanone
Synonyms:Naringenin;4',5,7-Trihydroxyflavanone;480-41-1;C00509;(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one;(-)-Naringenin;Asahina;Naringenine;Naringetol;Pelargidanon;Salipurol;Salipurpol
Molecular Weight:272.25278
Formula:C15H12O5
CAS:480-41-1
Isomeric SMILES:C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
Canonical SMILES:C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O
InChI:InChI=1/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.475 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 0.197 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.52 [PERRISSOUD,D & TESTA,B (1986)]
Predicted LogP(octanol-water):2.47 [Predicted by ALOGPS]; 2.211 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00509
PubChem SID:3792
PubChem CID:439246
ChemIDplus:
CHEBI:17846
HMDB:|HMDB02670|
PDB Component ID:|NAR|
MetaCyc ID:|NARINGENIN-CMPD|
UM-BBD ID:
BMRB ID:

NMR related

HMDB_EXPERIMENTAL_HSQC: HMDB02670||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3201618,30,611128.5N_AN_AN_A
2C3211619,30,721128.5N_AN_AN_A
3C3181520,25,433116.0N_AN_AN_A
4C3191521,25,543116.0N_AN_AN_A
5C3221726,27,85595.1N_AN_AN_A
6C3231826,28,96694.6N_AN_AN_A
7C2312632,24,10,117743.0N_AN_AN_A
8C4302520,21,3288133.0N_AN_AN_A
9C4252018,19,1499157.5N_AN_AN_A
10C4262122,23,151010165.0N_AN_AN_A
11C4272222,29,161111162.5N_AN_AN_A
12C4282323,29,171414159.5N_AN_AN_A
13C4292427,28,241515103.0N_AN_AN_A
14C3322731,30,17,12131379.0N_AN_AN_A
15C4241931,29,131212197.0N_AN_AN_A
16O141125,11616N_AN_AN_AN_A
17O151226,21717N_AN_AN_AN_A
18O161327,31818N_AN_AN_AN_A
19O1310241919N_AN_AN_AN_A
20O171428,322020N_AN_AN_AN_A
21H10831N_AN_A3.135N_AN_AN_A
22H11831N_AN_A3.385N_AN_AN_A
23H12932N_AN_A5.51N_AN_AN_A
24H6520N_AN_A7.02N_AN_AN_A
25H7521N_AN_A7.02N_AN_AN_A
26H4418N_AN_A6.66N_AN_AN_A
27H5419N_AN_A6.66N_AN_AN_A
28H8622N_AN_A5.84N_AN_AN_A
29H9723N_AN_A5.88N_AN_AN_A
30H1114N_AN_A9.83N_AN_AN_A
31H2215N_AN_A9.83N_AN_AN_A
32H3316N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:272.068473496
C13N14 Mass data:287.118796063
C12N15 Mass data:272.068473496
C13N15 Mass data:287.118796063

Miscellanea

Order_Status:DONE
Organism:ana; ath; ava; bba; bja; bma; bps; bur; cal; cvi; dame; dcin; ddha; dkwa; dmgr; dncr; dyli; eath; ebna; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; epta; esbi; esof; estu; etae; evvi; ezma; gox; gsu; gvi; map; mca; mpa; mtc; neu; noc; pmm; reu; syn; tel; zmo; bam; bch; bcn; bpm; bte; bxe; cch; chu; cte; deh; espu; fal; gme; hch; jan; ko; lsa; mag; nmu; osa; plt; rru; hsa; bbac264462; bhal86665; blic279010; bsub1423; gkau235909; iloi283942; mtbcdc; mtbrv; oihe182710; pmar74547; psp117; save227882; scoe1902; spom246200; ssp84588; aba; afm; aor; bbt; bra; dcbr; mmc; pau; pic; pmc; rme; ssa; tet
Location:Fridge C UW Box 1 E7
Isomer:
Salt:
Data Source:kegg;tair;pdb;hmdb;biocyc
Similar Structure:
Comments: