Standard Compound Records

Database Entry: cq_00551

2D-Structure

3D-Structure

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Basic Information

Name:4-Coumarate;p-Coumaric acid;trans-4-Hydroxycinnamate;4-Hydroxycinnamic acid;4-Hydroxycinnamate
Synonyms:4-Coumarate;p-Coumaric acid;trans-4-Hydroxycinnamate;4-Hydroxycinnamic acid;4-Hydroxycinnamate;2-Propenoic acid, 3-(4-hydroxyphenyl)-;3-(4-Hydroxyphenyl)-2-propenoic acid;4-10-00-01005 (Beilstein Handbook Reference);4-Coumaric acid;7400-08-0;BRN 2207383;Cinnamic acid, p-hydroxy-;EINECS 231-000-0;Hydroxycinnamic acid;NSC 59260;P-COUMARIC ACID;beta-(4-Hydroxyphenyl)acrylic acid;p-Cumaric acid;p-Hydroxycinnamic acid;p-Hydroxyphenylacrylic acid;3-(4-hydroxyphenyl)acrylic acid;3-(4-hydroxyphenyl)prop-2-enoic acid;p-coumarate;coumarate
Molecular Weight:164.15802
Formula:C9H8O3
CAS:7400-08-0;7400-08-0 501-98-4
Isomeric SMILES:C1=CC(=CC=C1C=CC(=O)O)O
Canonical SMILES:C1=CC(=CC=C1C=CC(=O)O)O
InChI:InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
Experimental Water Solubility:
Predicted Water Solubility:18.3 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 1.02 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.79 [SANGSTER (1994)]
Predicted LogP(octanol-water):1.74 [Predicted by ALOGPS]; 1.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00811
PubChem SID:166410
PubChem CID:322
ChemIDplus:007400080
CHEBI:32374
HMDB:|HMDB02035|
PDB Component ID:|HC4|
MetaCyc ID:|COUMARATE|
UM-BBD ID:
BMRB ID:|4_hydroxycinnamic_acid;p_coumaric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00250 || expnmr_00612 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161313,20,711128.0155.942N_A130.9
2C3171314,20,821128.0115.481N_A130.9
3C3131116,19,444116.0124.062N_A116.7
4C3141117,19,554116.0126.315N_A116.7
5C4201616,17,1577128.0141.533N_A127.2
6C4191513,14,1188157.5166.516N_A160.5
7C3151220,12,633148.0133.164N_A146.0
8C3121015,18,366115.5137.522N_A115.7
9C4181412,9,1099170.5178.930N_A168.8
10O97181111N_AN_AN_AN_A
11O11919,21010N_AN_AN_AN_A
12O10818,11211N_AN_AN_AN_A
13H7616N_AN_A7.139.168N_AN_A
14H8617N_AN_A7.138.068N_AN_A
15H4413N_AN_A6.597.763N_AN_A
16H5414N_AN_A6.598.227N_AN_A
17H6515N_AN_A7.618.209N_AN_A
18H3312N_AN_A6.418.595N_AN_A
19H2211N_AN_A9.834.630N_AN_A
20H1110N_AN_A12.556.354N_AN_A

Mass Spectra related

C12N14 Mass data:164.047344123
C13N14 Mass data:173.077537663
C12N15 Mass data:164.047344123
C13N15 Mass data:173.077537663

Miscellanea

Order_Status:DONE
Organism:aci; ana; atc; ath; atu; bca; bcl; bha; bja; bld; bli; bma; bmb; bme; bms; bps; bsu; bur; cel; cgl; chy; cta; ctc; cvi; daga; dame; dbmo; dcbr; dcin; ddha; ddpo; dfru; dme; dmgr; dncr; dtni; dvu; dyli; eath; ebna; eca; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; es; f; estu; etae; evvi; ezma; gvi; hal; hdu; hin; hit; hsa; lpl; map; mba; mja; mlo; mma; mmu; msu; mth; mtu; nph; pha; plu; pma; pmm; pmn; pmt; psb; psp; pub; rba; rpa; rso; rsp; sco; sil; sma; sme; son; spb; spz; sth; syc; syw; vch; vfi; xac; xcb; xcc; xoo; ype; ypk; ypm; yps; abo; aha; aph; azo; bmf; bpm; bta; bte; bxe; cff; chu; eci; ecsv; emte; esof; espu; fal; fra; gfo; hac; hpa; hso; ko; lma; lsa; mav; msm; mst; osa; pen; pfo; pmi; ptr; rde; reh; ret; rha; rle; rme; sph; spi; spj; spk; sru; ssc; syd; sye; syf; xcv; ypa; ypn; aaeo63363; aful2234; avar240292; bbac264462; bhal86665; blic279010; bsub1423; caulo; ccav227941; cglu196627; cmur83560; cpne115711; cpne182082; ctet212717; daro159087; ecol83334-1; fnuc190304; gkau235909; gmet269799; hhep235279; hmar272569; iloi283942; mace188937; mbar269797; mjan243232; mtbcdc; mtbrv; mthe187420; noce323261; oihe182710; paer178306; pcar338963; pmar74547; psp117; reut264198; rpal258594; save227882; scoe1902; sepi176280; spom246200; ssp1131-1; ssp84588; taci2303; tden292415; afm; ani; aor; apl; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cbo; ccv; cha; cmi; ftw; har; hbu; hha; llm; mbb; mms; mpt; msi; nis; nmc; ots; rci; sen; spu; ssa; sun; syr; syx; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc;hmdb
Similar Structure:|cq_03891|
Comments: