Standard Compound Records

Database Entry: cq_02168

2D-Structure

3D-Structure

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Basic Information

Name:1,4-Dihydroxy-2-naphthoate
Synonyms:1,4-Dihydroxy-2-naphthoate;1,4-Dihydroxy-2-naphthalenecarboxylic acid;1,4-Dihydroxy-2-naphthoic acid;2-Naphthalenecarboxylic acid, 1,4-dihydroxy-;31519-22-9;EINECS 250-674-7;1,4-dihydroxynaphthalene-2-carboxylic acid;DHNA
Molecular Weight:204.17882
Formula:C11H8O4
CAS:31519-22-9
Isomeric SMILES:C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O
Canonical SMILES:C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O
InChI:InChI=1/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)
Experimental Water Solubility:
Predicted Water Solubility:0.66 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.40 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C03657
PubChem SID:737665
PubChem CID:671
ChemIDplus:031519229
CHEBI:18094
HMDB:
PDB Component ID:
MetaCyc ID:|DIHYDROXYNAPHTHOATE|
UM-BBD ID:
BMRB ID:|1_4_dihydroxy_2_naphthoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00702 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131314,15,411129.5N_AN_AN_A
2C3141413,16,522128.0N_AN_AN_A
3C3151513,22,633121.0N_AN_AN_A
4C3161614,23,744122.5N_AN_AN_A
5C3171721,19,855110.5N_AN_AN_A
6C4222215,23,1966128.5N_AN_AN_A
7C4232316,22,2077126.0N_AN_AN_A
8C4212117,20,1888107.0N_AN_AN_A
9C4191917,22,1199150.5N_AN_AN_A
10C4202023,21,121010156.5N_AN_AN_A
11C4181821,10,91111169.5N_AN_AN_A
12O111119,21212N_AN_AN_AN_A
13O121220,31313N_AN_AN_AN_A
14O101018,11414N_AN_AN_AN_A
15O99181514N_AN_AN_AN_A
16H4413N_AN_A7.72N_AN_AN_A
17H5514N_AN_A7.72N_AN_AN_A
18H6615N_AN_A8.23N_AN_AN_A
19H7716N_AN_A8.23N_AN_AN_A
20H8817N_AN_A7.36N_AN_AN_A
21H2211N_AN_A9.83N_AN_AN_A
22H3312N_AN_A9.83N_AN_AN_A
23H1110N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:204.042258745
C13N14 Mass data:215.079161961
C12N15 Mass data:204.042258745
C13N15 Mass data:215.079161961

Miscellanea

Order_Status:DONE
Organism:afu; ana; ath; ava; baa; ban; bar; bat; bba; bca; bce; bcz; bfs; bld; bli; blo; bsu; bth; btk; cdi; cef; cgb; cgl; cjk; cte; cvi; daga; dame; dar; ddpo; det; dfru; dncr; dps; dtni; eba; eca; ecc; ece; ecj; eco; ecs; efa; egma; ehan; ehvu; elco; elsa; emtr; eosa; epta; esbi; estu; etae; evvi; ezma; fnu; gka; gvi; al; hdu; hin; hit; hma; lin; lla; lmf; lmo; lxx; map; mbo; mle; mpa; msu; mtc; mtu; nfa; nph; oih; pac; pcu; pgi; plu; pma; pmm; pmn; pmt; pmu; ppr; reu; sac; sam; sar; sas; sau; sav; sec; sep; ser; sfl; sfx; sha; son; spt; ssp; sth; stm; stt; sty; syc; syn; syw; tel; tfu; tma; tte; twh; tws; vch; vfi; vpa; vvu; vvy; pe; ypk; ypm; yps; bfr; cch; chu; cya; cyb; deh; dsy; eci; ecp; hal; hch; hso; ko; mag; osa; plt; pmi; rha; rru; saa; sab; sat; sbo; sdy; she; shm; sru; ssn; syd; sye; syf; syg; ter; ypa; ype; ypn; aful2234; anae240017; asp62977; asp76114; avar240292; bbac264462; bcer226900; bfra295405; bjap224911; blic279010; blon206672; bpse28450; bsub1423; btha57975; bthe226186; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; ctep194439; cvio243365; daro159087; deth61435; dpsy177439; ecol83334-1; efae226185; fnuc190304; gkau235909; hduc233412; hinf281310; hinf71421; hmar272569; hsp64091; iloi283942; linn1642; llac1360; lmon169963; lmon265669; lxyl281090; mcap243233; mkan190192; mlep1769; msme246196; mtbcdc; mtbrv; mxan246197; nfar247156; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; pgin242619; pint246198; plum243265; pmar167539; pmar59919; pmar74546; pmar74547; ppro298386; psp264201; psyr223283; ptor263820; reut264198; rpal258594; rsph272943; saur158878; saur158879; saur196620; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176279; sepi176280; sfle198214; sone211586; ssp1131-1; ssp1131; ssp1148; ssp84588; telo197221; tmar2336; tten119072; tthe300852; twhi203267; vcho243277; vcho; vfis312309; vpar223926; vvul216895; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; zmob264203; ade; ecv; hwa; lip; mmc; mxa; rxy; sao; sdn; sfr; sfv; shn
Location:Fridge C UW Box 3 I6
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:
Comments: