Standard Compound Records

Database Entry: cq_00820

2D-Structure

3D-Structure

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Basic Information

Name:3,4-Dihydroxy-trans-cinnamate;trans-Caffeate
Synonyms:3,4-Dihydroxy-trans-cinnamate;trans-Caffeate;501-16-6;C01197;3-(3,4-dihydroxyphenyl)acrylic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Molecular Weight:180.15742
Formula:C9H8O4
CAS:501-16-6
Isomeric SMILES:C1=CC(=C(C=C1\C=C\C(=O)O)O)O
Canonical SMILES:C1=CC(=C(C=C1C=CC(=O)O)O)O
InChI:InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
Experimental Water Solubility:
Predicted Water Solubility:1.61 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.67 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01197
PubChem SID:4422
PubChem CID:689043
ChemIDplus:
CHEBI:16433
HMDB:
PDB Component ID:|DHC|
MetaCyc ID:|CPD-8098||CAFFEATE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00386 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161614,21,711120.5N_AN_A121.0
2C3141416,19,533117.0N_AN_A115.7
3C3171721,20,855113.5N_AN_A114.3
4C3151513,21,622148.0N_AN_A144.6
5C3131315,18,444115.5N_AN_A115.0
6C4212116,17,1566129.0N_AN_A125.9
7C4191914,20,1177146.5N_AN_A147.9
8C4202017,19,1288147.0N_AN_A145.4
9C4181813,10,999170.5N_AN_A168.2
10O111119,21010N_AN_AN_AN_A
11O121220,31111N_AN_AN_AN_A
12O101018,11212N_AN_AN_AN_A
13O99181312N_AN_AN_AN_A
14H7716N_AN_A6.79N_AN_AN_A
15H5514N_AN_A6.51N_AN_AN_A
16H8817N_AN_A7.17N_AN_AN_A
17H6615N_AN_A7.61N_AN_AN_A
18H4413N_AN_A6.41N_AN_AN_A
19H2211N_AN_A9.83N_AN_AN_A
20H3312N_AN_A9.83N_AN_AN_A
21H1110N_AN_A12.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:180.042258745
C13N14 Mass data:189.072452285
C12N15 Mass data:180.042258745
C13N15 Mass data:189.072452285

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; eca; ecsi; egar; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; es; u; 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; espu; estu; fal; fra; gfo; hac; hpa; hso; ko; lma; lsa; mav; msm; mst; osa; pen; pmi; ptr; rde; reh; ret; rha; rle; rme; sph; spi; spj; spk; sru; ssc; syd; sye; syf; xcv; ypa; ypn; nwin323098; cglu196627; ctet212717; fnuc190304; gkau235909; hmar272569; mace188937; oihe182710; sepi176280; spom246200; afm; 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:Fridge C UW Box 2 A5
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:|cq_00972|
Comments: