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Phenylpropanoids and polyketides

Phenylpropaniods are organic compounds characterized by having an aromatic ring and a three-carbon propene tail. Polyketides are compounds characterized by having two or more carbonyl functional groups connected with a single carbon atom.
Phenylpropanoic acids (62)
Coumarins and derivatives (44)
Cinnamic acids and derivatives (39)
Flavonoids (30)
Linear 1 3-diarylpropanoids (17)
Cinnamaldehydes (16)
Depsides and depsidones (14)
Stilbenes (10)
Isoflavonoids (7)
Tetracyclines (7)
Cinnamyl alcohols (6)
Dihydrocoumarins (2)
Isocoumarins and derivatives (2)
Macrolactams (2)
Ochratoxins and related substances (1)

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Keyword Search:
1 – 15 of 125 results
1
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trans-Cinnamaldehyde, 99%

CAS: 14371-10-9 Molecular Formula: C9H8O Molecular Weight (g/mol): 132.16 MDL Number: MFCD00007000 InChI Key: KJPRLNWUNMBNBZ-QPJJXVBHSA-N Synonym: cinnamaldehyde,trans-cinnamaldehyde,cinnamic aldehyde,e-cinnamaldehyde,cinnamal,3-phenylacrylaldehyde,zimtaldehyde,cinnamylaldehyde,3-phenylpropenal,2e-3-phenylprop-2-enal PubChem CID: 637511 ChEBI: CHEBI:16731 SMILES: O=C\C=C\C1=CC=CC=C1

EDGE
PubChem CID 637511
CAS 14371-10-9
Molecular Weight (g/mol) 132.16
ChEBI CHEBI:16731
MDL Number MFCD00007000
SMILES O=C\C=C\C1=CC=CC=C1
Synonym cinnamaldehyde,trans-cinnamaldehyde,cinnamic aldehyde,e-cinnamaldehyde,cinnamal,3-phenylacrylaldehyde,zimtaldehyde,cinnamylaldehyde,3-phenylpropenal,2e-3-phenylprop-2-enal
InChI Key KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Molecular Formula C9H8O
2
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Daidzin, 98%

CAS: 552-66-9 Molecular Formula: C21H20O9 Molecular Weight (g/mol): 416.38 MDL Number: MFCD00017466 InChI Key: KYQZWONCHDNPDP-QNDFHXLGSA-N Synonym: daidzin,daidzoside,daidzein 7-o-glucoside,daidzein 7-glucoside,daidzein-7-glucoside,daidzein 7-o-beta-d-glucoside,unii-4r2x91a5m5,daidzein-7-o-glucoside,7-beta-d-glucopyranosyloxy-3-4-hydroxyphenyl-4h-1-benzopyran-4-one,7-o-b-d-glucopyranoside PubChem CID: 107971 ChEBI: CHEBI:42202 IUPAC Name: 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one SMILES: OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

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PubChem CID 107971
CAS 552-66-9
Molecular Weight (g/mol) 416.38
ChEBI CHEBI:42202
MDL Number MFCD00017466
SMILES OC[C@H]1O[C@@H](OC2=CC=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Synonym daidzin,daidzoside,daidzein 7-o-glucoside,daidzein 7-glucoside,daidzein-7-glucoside,daidzein 7-o-beta-d-glucoside,unii-4r2x91a5m5,daidzein-7-o-glucoside,7-beta-d-glucopyranosyloxy-3-4-hydroxyphenyl-4h-1-benzopyran-4-one,7-o-b-d-glucopyranoside
IUPAC Name 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
InChI Key KYQZWONCHDNPDP-QNDFHXLGSA-N
Molecular Formula C21H20O9
3
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Ibuprofen, 99%, Thermo Scientific Chemicals

CAS: 15687-27-1 Molecular Formula: C13H18O2 Molecular Weight (g/mol): 206.29 MDL Number: MFCD00010393 InChI Key: HEFNNWSXXWATRW-UHFFFAOYNA-N IUPAC Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid SMILES: CC(C)CC1=CC=C(C=C1)C(C)C(O)=O

EDGE
CAS 15687-27-1
Molecular Weight (g/mol) 206.29
MDL Number MFCD00010393
SMILES CC(C)CC1=CC=C(C=C1)C(C)C(O)=O
IUPAC Name 2-[4-(2-methylpropyl)phenyl]propanoic acid
InChI Key HEFNNWSXXWATRW-UHFFFAOYNA-N
Molecular Formula C13H18O2
4
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Rutin, 97+%

CAS: 207671-50-9 Molecular Formula: C27H30O16 Molecular Weight (g/mol): 610.52 MDL Number: MFCD01319140 InChI Key: IKGXIBQEEMLURG-NVPNHPEKSA-N Synonym: rutin,rutoside,phytomelin,quercetin 3-rutinoside,birutan,eldrin,myrticolorin,venoruton,3-rutinosyl quercetin,bioflavonoid PubChem CID: 5280805 ChEBI: CHEBI:28527 IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

EDGE
PubChem CID 5280805
CAS 207671-50-9
Molecular Weight (g/mol) 610.52
ChEBI CHEBI:28527
MDL Number MFCD01319140
SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Synonym rutin,rutoside,phytomelin,quercetin 3-rutinoside,birutan,eldrin,myrticolorin,venoruton,3-rutinosyl quercetin,bioflavonoid
IUPAC Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
InChI Key IKGXIBQEEMLURG-NVPNHPEKSA-N
Molecular Formula C27H30O16
5
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Paraffin, liquid, pure

CAS: 8012-95-1 Molecular Formula: MFCD00131611 Molecular Weight (g/mol): 0.00 MDL Number: MFCD00131611 InChI Key: FFNDMZIBVDSQFI-UHFFFAOYSA-N Synonym: delphinidin chloride,delphinidin,delphinidine,delphinidol,ephdine,delfinidol chloride,unii-em6md4aehe,ccris 2518,em6md4aehe,3,5,7-trihydroxy-2-3,4,5-trihydroxyphenyl benzopyrylium chloride PubChem CID: 68245 ChEBI: CHEBI:38701 IUPAC Name: 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride SMILES: *

PubChem CID 68245
CAS 8012-95-1
Molecular Weight (g/mol) 0.00
ChEBI CHEBI:38701
MDL Number MFCD00131611
SMILES *
Synonym delphinidin chloride,delphinidin,delphinidine,delphinidol,ephdine,delfinidol chloride,unii-em6md4aehe,ccris 2518,em6md4aehe,3,5,7-trihydroxy-2-3,4,5-trihydroxyphenyl benzopyrylium chloride
IUPAC Name 2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride
InChI Key FFNDMZIBVDSQFI-UHFFFAOYSA-N
Molecular Formula MFCD00131611
6
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Paraffin, pure, wax, granular

CAS: 8002-74-2 Molecular Formula: CnH2n+2 Molecular Weight (g/mol): 341.451 MDL Number: MFCD00132833 InChI Key: JWHAUXFOSRPERK-UHFFFAOYSA-N Synonym: propafenone,rythmol,propafenona,propafenonum,propafenonum inn-latin,propafenona inn-spanish,propafenone inn:ban,gnf-pf-4594,propafenone-hcl,propafenone inn PubChem CID: 4932 ChEBI: CHEBI:63619 IUPAC Name: 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one SMILES: CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O

PubChem CID 4932
CAS 8002-74-2
Molecular Weight (g/mol) 341.451
ChEBI CHEBI:63619
MDL Number MFCD00132833
SMILES CCCNCC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O
Synonym propafenone,rythmol,propafenona,propafenonum,propafenonum inn-latin,propafenona inn-spanish,propafenone inn:ban,gnf-pf-4594,propafenone-hcl,propafenone inn
IUPAC Name 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-phenylpropan-1-one
InChI Key JWHAUXFOSRPERK-UHFFFAOYSA-N
Molecular Formula CnH2n+2
7
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Quercetin hydrate, 95%

CAS: 849061-97-8 Molecular Formula: C15H10O7 Molecular Weight (g/mol): 302.24 MDL Number: MFCD03847906 InChI Key: REFJWTPEDVJJIY-UHFFFAOYSA-N Synonym: quercetin hydrate,2-3,4-dihydroxyphenyl-3,5,7-trihydroxy-4h-chromen-4-one hydrate,quercetinhydrate,quercetine sophoretin /,regid_for_cid_747934,regid_for_cid_16212154,3,3;,4;,5,7-pentahydroxyflavon,2-3,4-dihydroxyphenyl-3,5,7-trihydroxychromen-4-one, hydrate PubChem CID: 16212154 IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hydrate SMILES: OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1

PubChem CID 16212154
CAS 849061-97-8
Molecular Weight (g/mol) 302.24
MDL Number MFCD03847906
SMILES OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1
Synonym quercetin hydrate,2-3,4-dihydroxyphenyl-3,5,7-trihydroxy-4h-chromen-4-one hydrate,quercetinhydrate,quercetine sophoretin /,regid_for_cid_747934,regid_for_cid_16212154,3,3;,4;,5,7-pentahydroxyflavon,2-3,4-dihydroxyphenyl-3,5,7-trihydroxychromen-4-one, hydrate
IUPAC Name 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hydrate
InChI Key REFJWTPEDVJJIY-UHFFFAOYSA-N
Molecular Formula C15H10O7
9

3,5-Dimethoxy-4-hydroxycinnamic acid, 98%, predominantly trans isomer

CAS: 530-59-6 Molecular Formula: C11H12O5 Molecular Weight (g/mol): 224.21 InChI Key: PCMORTLOPMLEFB-ONEGZZNKSA-N Synonym: sinapic acid,sinapinic acid,3,5-dimethoxy-4-hydroxycinnamic acid,sinapinate,sinapate,trans-sinapic acid,4-hydroxy-3,5-dimethoxycinnamic acid,synapoic acid,2e-3-4-hydroxy-3,5-dimethoxyphenyl prop-2-enoic acid,unii-p0i60993ec PubChem CID: 637775 ChEBI: CHEBI:15714 IUPAC Name: (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid SMILES: COC1=CC(=CC(=C1O)OC)C=CC(=O)O

PubChem CID 637775
CAS 530-59-6
Molecular Weight (g/mol) 224.21
ChEBI CHEBI:15714
SMILES COC1=CC(=CC(=C1O)OC)C=CC(=O)O
Synonym sinapic acid,sinapinic acid,3,5-dimethoxy-4-hydroxycinnamic acid,sinapinate,sinapate,trans-sinapic acid,4-hydroxy-3,5-dimethoxycinnamic acid,synapoic acid,2e-3-4-hydroxy-3,5-dimethoxyphenyl prop-2-enoic acid,unii-p0i60993ec
IUPAC Name (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
InChI Key PCMORTLOPMLEFB-ONEGZZNKSA-N
Molecular Formula C11H12O5
11
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Thermo Scientific Chemicals Tebuconazole

CAS: 107534-96-3 Molecular Formula: C16H22ClN3O Molecular Weight (g/mol): 307.82 MDL Number: MFCD02674797 InChI Key: PXMNMQRDXWABCY-UHFFFAOYNA-N IUPAC Name: 1-(4-chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-ol SMILES: CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1

CAS 107534-96-3
Molecular Weight (g/mol) 307.82
MDL Number MFCD02674797
SMILES CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1
IUPAC Name 1-(4-chlorophenyl)-4,4-dimethyl-3-[(1H-1,2,4-triazol-1-yl)methyl]pentan-3-ol
InChI Key PXMNMQRDXWABCY-UHFFFAOYNA-N
Molecular Formula C16H22ClN3O
12
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Esculin hydrate, 97%

CAS: 531-75-9 Molecular Formula: C15H16O9 Molecular Weight (g/mol): 340.28 MDL Number: MFCD00149492 InChI Key: XHCADAYNFIFUHF-TYKRLAFXNA-N Synonym: esculin,aesculin,esculoside,--esculin,polychrome,6,7-dihydroxycoumarin-6-o-glucoside,aesculinum,esculine,esculetin 6-o-glucoside,6,7-dihydroxycoumarin 6-glucoside PubChem CID: 5281417 ChEBI: CHEBI:4853 IUPAC Name: 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one SMILES: OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O

PubChem CID 5281417
CAS 531-75-9
Molecular Weight (g/mol) 340.28
ChEBI CHEBI:4853
MDL Number MFCD00149492
SMILES OC[C@H]1O[C@@H](OC2=C(O)C=C3OC(=O)C=CC3=C2)[C@H](O)[C@@H](O)[C@@H]1O
Synonym esculin,aesculin,esculoside,--esculin,polychrome,6,7-dihydroxycoumarin-6-o-glucoside,aesculinum,esculine,esculetin 6-o-glucoside,6,7-dihydroxycoumarin 6-glucoside
IUPAC Name 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
InChI Key XHCADAYNFIFUHF-TYKRLAFXNA-N
Molecular Formula C15H16O9
13

Salicylsalicylic acid, 98%

CAS: 552-94-3 Molecular Formula: C14H10O5 Molecular Weight (g/mol): 258.22 MDL Number: MFCD00020252 InChI Key: WVYADZUPLLSGPU-UHFFFAOYSA-N Synonym: salsalate,sasapyrine,salicylsalicylic acid,disalicylic acid,disalcid,sasapyrinum,saloxium,2-carboxyphenyl salicylate,salina,diacesal PubChem CID: 5161 ChEBI: CHEBI:9014 IUPAC Name: 2-(2-hydroxybenzoyl)oxybenzoic acid SMILES: C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O

PubChem CID 5161
CAS 552-94-3
Molecular Weight (g/mol) 258.22
ChEBI CHEBI:9014
MDL Number MFCD00020252
SMILES C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O
Synonym salsalate,sasapyrine,salicylsalicylic acid,disalicylic acid,disalcid,sasapyrinum,saloxium,2-carboxyphenyl salicylate,salina,diacesal
IUPAC Name 2-(2-hydroxybenzoyl)oxybenzoic acid
InChI Key WVYADZUPLLSGPU-UHFFFAOYSA-N
Molecular Formula C14H10O5
14
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Morin hydrate

CAS: 654055-01-3 Molecular Formula: C15H10O7 Molecular Weight (g/mol): 302.24 MDL Number: MFCD00217054 InChI Key: YXOLAZRVSSWPPT-UHFFFAOYSA-N Synonym: morin hydrate,morinhydrate,bois d,arc hydrate,2-2,4-dihydroxyphenyl-3,5,7-trihydroxy-4h-chromen-4-one hydrate,morin hydrate, powder,morin flavonol,morin hydrate aurantica,2-2,4-dihydroxyphenyl-3,5,7-trihydroxy-chromen-4-one hydrate,2 inverted exclamation marka,3,4 inverted exclamation marka,5,7-pentahydroxyflavone PubChem CID: 16219651 IUPAC Name: 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hydrate SMILES: OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

PubChem CID 16219651
CAS 654055-01-3
Molecular Weight (g/mol) 302.24
MDL Number MFCD00217054
SMILES OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
Synonym morin hydrate,morinhydrate,bois d,arc hydrate,2-2,4-dihydroxyphenyl-3,5,7-trihydroxy-4h-chromen-4-one hydrate,morin hydrate, powder,morin flavonol,morin hydrate aurantica,2-2,4-dihydroxyphenyl-3,5,7-trihydroxy-chromen-4-one hydrate,2 inverted exclamation marka,3,4 inverted exclamation marka,5,7-pentahydroxyflavone
IUPAC Name 2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one;hydrate
InChI Key YXOLAZRVSSWPPT-UHFFFAOYSA-N
Molecular Formula C15H10O7
15
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Daidzein, 98%

CAS: 486-66-8 Molecular Formula: C15H10O4 Molecular Weight (g/mol): 254.24 MDL Number: MFCD00016954 InChI Key: ZQSIJRDFPHDXIC-UHFFFAOYSA-N Synonym: daidzein,4',7-dihydroxyisoflavone,daidzeol,7,4'-dihydroxyisoflavone,7-hydroxy-3-4-hydroxyphenyl-4h-chromen-4-one,diadzein,7-hydroxy-3-4-hydroxyphenyl-4h-1-benzopyran-4-one,4h-1-benzopyran-4-one, 7-hydroxy-3-4-hydroxyphenyl,7-hydroxy-3-4-hydroxyphenyl chromen-4-one,7-hydroxy-3-4-hydroxyphenyl-4-benzopyrone PubChem CID: 5281708 ChEBI: CHEBI:28197 IUPAC Name: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O

PubChem CID 5281708
CAS 486-66-8
Molecular Weight (g/mol) 254.24
ChEBI CHEBI:28197
MDL Number MFCD00016954
SMILES C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
Synonym daidzein,4',7-dihydroxyisoflavone,daidzeol,7,4'-dihydroxyisoflavone,7-hydroxy-3-4-hydroxyphenyl-4h-chromen-4-one,diadzein,7-hydroxy-3-4-hydroxyphenyl-4h-1-benzopyran-4-one,4h-1-benzopyran-4-one, 7-hydroxy-3-4-hydroxyphenyl,7-hydroxy-3-4-hydroxyphenyl chromen-4-one,7-hydroxy-3-4-hydroxyphenyl-4-benzopyrone
IUPAC Name 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
InChI Key ZQSIJRDFPHDXIC-UHFFFAOYSA-N
Molecular Formula C15H10O4