Standard Compound Records

Database Entry: cq_00181

2D-Structure

3D-Structure

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Basic Information

Name:Hexadecanoic acid;Hexadecanoate;Hexadecylic acid;Palmitic acid;Palmitate;Cetylic acid
Synonyms:Hexadecanoic acid;Hexadecanoate;Hexadecylic acid;Palmitic acid;Palmitate;Cetylic acid;1-Pentadecanecarboxylic acid;116860-99-2;212625-86-0;4-02-00-01157 (Beilstein Handbook Reference);57-10-3;60605-23-4;66321-94-6;AI3-01594;BRN 0607489;C16 fatty acid;CCRIS 5443;EINECS 200-312-9;Emersol 140;Emersol 143;FEMA No. 2832;HSDB 5001;Hydrofol;Hystrene 8016;Hystrene 9016;Industrene 4516;NSC 5030;PALMITIC ACID;Palmitic acid (natural);Palmitic acid 95%;Palmitic acid, pure;Pentadecanecarboxylic acid;n-Hexadecanoic acid;n-Hexadecoic acid;palmitic acid;hexadecanoic acid;HMDB00220;;Palmitinate;Palmitinic acid;Pentadecanecarboxylate;Prifac 2960;Pristerene 4934;n-Hexadecanoate;n-Hexadecoate;Hexadecanoate (n-C16:0)
Molecular Weight:256.42408
Formula:C16H32O2
CAS:116860-99-2;212625-86-0;57-10-3;60605-23-4;66321-94-6
Isomeric SMILES:CCCCCCCCCCCCCCCC(=O)O
Canonical SMILES:CCCCCCCCCCCCCCCC(=O)O
InChI:InChI=1/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
Experimental Water Solubility:4e-05 mg/mL [ROBB.ID (1966)]
Predicted Water Solubility:0.000418 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):7.17 [SANGSTER (1993)]
Predicted LogP(octanol-water):7.23 [Predicted by ALOGPS]; 6.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00249
PubChem SID:148810
PubChem CID:985
ChemIDplus:000057103
CHEBI:15756
HMDB:|HMDB00220|
PDB Component ID:|PLM|
MetaCyc ID:|PALMITATE|
UM-BBD ID:
BMRB ID:|palmitic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00611 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00220||

HMDB_EXPERIMENTAL_HSQC: HMDB00220||

HMDB_PREDICTED_HNMR: HMDB00220 ||

HMDB_PREDICTED_CNMR: HMDB00220 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O341835,11717N_AN_AN_AN_A
2C4351934,33,371616177.5N_AN_AN_A
3O3317351817N_AN_AN_AN_A
4C2372135,39,5,6151536.1N_AN_AN_A
5C2392337,41,9,10141424.7N_AN_AN_A
6C2412539,43,13,14131329.0N_AN_AN_A
7C2432741,45,17,18121229.3N_AN_AN_A
8C2452943,47,21,22111129.6N_AN_AN_A
9C2473145,49,25,26101029.6N_AN_AN_A
10C2493347,50,29,309929.6N_AN_AN_A
11C2503449,48,31,328829.6N_AN_AN_A
12C2483250,46,27,287729.6N_AN_AN_A
13C2463048,44,23,246629.6N_AN_AN_A
14C2442846,42,19,205529.6N_AN_AN_A
15C2422644,40,15,164429.3N_AN_AN_A
16C2402442,38,11,123331.8N_AN_AN_A
17C2382240,36,7,82222.7N_AN_AN_A
18C1362038,2,3,41114.1N_AN_AN_A
19H5337N_AN_A2.23N_AN_AN_A
20H6337N_AN_A2.23N_AN_AN_A
21H9539N_AN_A1.56N_AN_AN_A
22H10539N_AN_A1.56N_AN_AN_A
23H13741N_AN_A1.29N_AN_AN_A
24H14741N_AN_A1.29N_AN_AN_A
25H17943N_AN_A1.29N_AN_AN_A
26H18943N_AN_A1.29N_AN_AN_A
27H211145N_AN_A1.3N_AN_AN_A
28H221145N_AN_A1.3N_AN_AN_A
29H251347N_AN_A1.26N_AN_AN_A
30H261347N_AN_A1.26N_AN_AN_A
31H291549N_AN_A1.26N_AN_AN_A
32H301549N_AN_A1.26N_AN_AN_A
33H311650N_AN_A1.26N_AN_AN_A
34H321650N_AN_A1.26N_AN_AN_A
35H271448N_AN_A1.26N_AN_AN_A
36H281448N_AN_A1.26N_AN_AN_A
37H231246N_AN_A1.26N_AN_AN_A
38H241246N_AN_A1.26N_AN_AN_A
39H191044N_AN_A1.26N_AN_AN_A
40H201044N_AN_A1.26N_AN_AN_A
41H15842N_AN_A1.26N_AN_AN_A
42H16842N_AN_A1.26N_AN_AN_A
43H11640N_AN_A1.26N_AN_AN_A
44H12640N_AN_A1.26N_AN_AN_A
45H7438N_AN_A1.26N_AN_AN_A
46H8438N_AN_A1.26N_AN_AN_A
47H2236N_AN_A0.86N_AN_AN_A
48H3236N_AN_A0.86N_AN_AN_A
49H4236N_AN_A0.86N_AN_AN_A
50H1134N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00220||

C12N14 Mass data:256.240230271
C13N14 Mass data:272.293907676
C12N15 Mass data:256.240230271
C13N15 Mass data:272.293907676

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bbu; bca; bce; bcl; bcz; bga; bha; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bsu; btk; bur; cal; ccr; cdi; cef; cel; cgb; cgl; cho; chy; cjk; cme; cne; cps; cpv; ctc; cte; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; dcnb; dha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dps; dpyo; dra; dre; dsba; dsmi; dspd; dtni; dvu; dyli; eath; eba; ebna; eca; ecc; ece; ecj; eco; ecs; ecsi; ecu; egar; egma; egra; ehan; ehi; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; fnu; ftu; gka; gsu; gvi; h; l; hin; hit; hma; hsa; ilo; lac; lic; lil; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pac; pae; pai; par; pfa; pfl; pha; plu; pma; pmm; pmt; pmu; ppr; ppu; psb; psp; pst; pub; rba; reu; rno; rpa; rso; rsp; sac; sai; s; m; sar; sas; sau; sav; sce; sco; sec; sfl; sfx; sil; sma; sme; son; spa; spb; spo; spt; spz; sso; ssp; sth; stm; sto; stt; sty; syc; syn; syw; tcr; tde; tel; tfu; tth; ttj; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; abo; ade; aeh; aha; azo; baf; bam; bfr; bmf; bpm; bta; bte; btl; bxe; cch; cfa; chu; cya; cyb; dde; ddha; eci; ecp; ecsv; emte; esja; espu; fal; fra; ftf; fth; ftl; gfo; gme; hal; hch; hwa; ko; ldb; lma; lsa; lsl; lwe; mag; mes; msm; mta; net; nmu; osa; pat; pca; pen; pfo; pmi; pmn; pol; ptr; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rru; sab; sam; sat; sbo; sde; sdy; she; shm; sph; spi; spj; spk; ssc; ssn; syd; sye; syf; syg; tbd; tbr; xla; xtr; ypa; ypn; asp62977; baph224915; bbac264462; bbro518; bhal86665; blic279010; bpar519; cpne182082; dpsy177439; gsul35554; hduc233412; hinf281310; hmar272569; hsp64091; human; iloi283942; lint189518; lpla220668; lpne272624; nwin323098; oihe182710; ppro298386; sthe292459; xaxo190486; ypes632; ypse273123; aba; afm; ani; aor; apl; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cbe; ckl; cmi; csa; dge; dpkn; dsy; ecv; eli; fps; ftn; gga; har; jan; lbj; llm; maq; mbb; mbu; mhu; mmc; mms; mpt; msi; nha; nmc; pau; pcr; pic; pmb; pmc; pme; pmf; pmg; rci; rpd; rpe; sal; sao; saz; sbl; sdn; sen; sfr; sfv; shn; shw; sit; slo; spu; sru; syr; syx; tet; vco; xau; xom; ypi; ypp
Location:Fridge C UW Box 1 B5
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: