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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 (331)
Cinnamic acids and derivatives (314)
Coumarins and derivatives (171)
Flavonoids (161)
Linear 1 3-diarylpropanoids (90)
Tetracyclines (81)
Depsides and depsidones (78)
Cinnamaldehydes (48)
Stilbenes (42)
Anthracyclines (30)
Macrolide lactams (30)
Isoflavonoids (27)
Macrolactams (27)
Cinnamyl alcohols (14)
Isocoumarins and derivatives (8)
Macrolides and analogues (7)
Ochratoxins and related substances (7)
Diarylheptanoids (4)
Dihydrocoumarins (4)

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1 – 15 of 657 results
1

2-Benzyl-N-Boc-L-proline, 95%

CAS: 706806-60-2 Molecular Formula: C17H23NO4 Molecular Weight (g/mol): 305.374 MDL Number: MFCD06795522 InChI Key: JUUNPRGYFCIXSM-QGZVFWFLSA-N Synonym: boc-r-alpha-benzyl-proline,r-2-benzyl-1-tert-butoxycarbonyl pyrrolidine-2-carboxylic acid,r-2-benzyl-1-boc-2-pyrrolidinecarboxylic acid,r-2-benzyl-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester,2r-2-benzyl-1-tert-butoxycarbonyl pyrrolidine-2-carboxylic acid,boc-,a-benzyl l-proline,2-benzyl-n-boc-l-proline,boc-r-,a-benzyl-pro-oh,boc-r-alpha-benzyl-pro-oh,2-benzyl-1-tert-butoxycarbonyl proline PubChem CID: 2761823 IUPAC Name: (2R)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid SMILES: CC(C)(C)OC(=O)N1CCCC1(CC2=CC=CC=C2)C(=O)O

PubChem CID 2761823
CAS 706806-60-2
Molecular Weight (g/mol) 305.374
MDL Number MFCD06795522
SMILES CC(C)(C)OC(=O)N1CCCC1(CC2=CC=CC=C2)C(=O)O
Synonym boc-r-alpha-benzyl-proline,r-2-benzyl-1-tert-butoxycarbonyl pyrrolidine-2-carboxylic acid,r-2-benzyl-1-boc-2-pyrrolidinecarboxylic acid,r-2-benzyl-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester,2r-2-benzyl-1-tert-butoxycarbonyl pyrrolidine-2-carboxylic acid,boc-,a-benzyl l-proline,2-benzyl-n-boc-l-proline,boc-r-,a-benzyl-pro-oh,boc-r-alpha-benzyl-pro-oh,2-benzyl-1-tert-butoxycarbonyl proline
IUPAC Name (2R)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
InChI Key JUUNPRGYFCIXSM-QGZVFWFLSA-N
Molecular Formula C17H23NO4
2

4-Cyanophenyl 4-n-hexylbenzoate, 99%

CAS: 50793-85-6 Molecular Formula: C20H21NO2 Molecular Weight (g/mol): 307.39 MDL Number: MFCD00600506 InChI Key: DEUWEGPRKHPNKB-UHFFFAOYSA-N Synonym: benzoic acid, 4-hexyl-, 4-cyanophenyl ester,4-cyanophenyl 4-n-hexylbenzoate,p-cyanophenyl p-hexylbenzoate,4-cyanophenyl 4-hexylbenzoate,4-hexylbenzoic acid 4-cyanophenyl,4-n-hexylbenzoic acid 4-cyanophenyl ester PubChem CID: 170907 IUPAC Name: (4-cyanophenyl) 4-hexylbenzoate SMILES: CCCCCCC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)C#N

PubChem CID 170907
CAS 50793-85-6
Molecular Weight (g/mol) 307.39
MDL Number MFCD00600506
SMILES CCCCCCC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)C#N
Synonym benzoic acid, 4-hexyl-, 4-cyanophenyl ester,4-cyanophenyl 4-n-hexylbenzoate,p-cyanophenyl p-hexylbenzoate,4-cyanophenyl 4-hexylbenzoate,4-hexylbenzoic acid 4-cyanophenyl,4-n-hexylbenzoic acid 4-cyanophenyl ester
IUPAC Name (4-cyanophenyl) 4-hexylbenzoate
InChI Key DEUWEGPRKHPNKB-UHFFFAOYSA-N
Molecular Formula C20H21NO2
3

3-(4-n-Propoxyphenyl)propionic acid, 96%

CAS: 3243-40-1 Molecular Formula: C12H16O3 Molecular Weight (g/mol): 208.257 MDL Number: MFCD00484121 InChI Key: SOFMLHAGBATXNZ-UHFFFAOYSA-N Synonym: 3-4-propoxyphenyl propanoic acid,3-4-propoxy-phenyl-propionic acid,benzenepropanoic acid,4-propoxy,3-4-n-propoxyphenyl propionic acid,cbmicro_011397,cambridge id 5152838,4-propoxy-benzenepropanoic acid,3-4-n-propoxyphenyl propanoic acid PubChem CID: 2255935 IUPAC Name: 3-(4-propoxyphenyl)propanoic acid SMILES: CCCOC1=CC=C(C=C1)CCC(=O)O

PubChem CID 2255935
CAS 3243-40-1
Molecular Weight (g/mol) 208.257
MDL Number MFCD00484121
SMILES CCCOC1=CC=C(C=C1)CCC(=O)O
Synonym 3-4-propoxyphenyl propanoic acid,3-4-propoxy-phenyl-propionic acid,benzenepropanoic acid,4-propoxy,3-4-n-propoxyphenyl propionic acid,cbmicro_011397,cambridge id 5152838,4-propoxy-benzenepropanoic acid,3-4-n-propoxyphenyl propanoic acid
IUPAC Name 3-(4-propoxyphenyl)propanoic acid
InChI Key SOFMLHAGBATXNZ-UHFFFAOYSA-N
Molecular Formula C12H16O3
4

N,O-Dibenzoyl-DL-tyrosyl-N’,N’-dipropylamide, TRC

CAS: 57227-08-4 Molecular Formula: C29 H32 N2 O4 Molecular Weight (g/mol): 472.58 Synonym: α-(Benzoylamino)-4-(benzoyloxy)-N,N-dipropylbenzenepropanamide,(±)-α-(Benzoylamino)-4-(benzoyloxy)-N,N-dipropylbenzenepropanamide,Tiropramide Impurity B IUPAC Name: [4-[2-benzamido-3-(dipropylamino)-3-oxopropyl]phenyl] benzoate SMILES: CCCN(CCC)C(=O)C(Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)c3ccccc3

CAS 57227-08-4
Molecular Weight (g/mol) 472.58
SMILES CCCN(CCC)C(=O)C(Cc1ccc(OC(=O)c2ccccc2)cc1)NC(=O)c3ccccc3
Synonym α-(Benzoylamino)-4-(benzoyloxy)-N,N-dipropylbenzenepropanamide,(±)-α-(Benzoylamino)-4-(benzoyloxy)-N,N-dipropylbenzenepropanamide,Tiropramide Impurity B
IUPAC Name [4-[2-benzamido-3-(dipropylamino)-3-oxopropyl]phenyl] benzoate
Molecular Formula C29 H32 N2 O4
5

N-Demethyl Rifampicin, TRC

CAS: 13292-45-0 Molecular Formula: C42 H56 N4 O12 Molecular Weight (g/mol): 808.91 Synonym: N-Demethylrifampicin,Rifamycin, 3-[(1-piperazinylimino)methyl]-,2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-(N-1-piperazinylformimidoyl)-, 21-acetate (7CI,8CI),2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv.,3-[(1-Piperazinylimino)methyl]rifamycin,3-Piperazinoiminomethyl rifamycin SV,4-N-Demethylrifampicin,AF/AP,Demethylrifampicin,N-Demethyl rifampicin,N-Desmethylrifampicin,N-Demethylrifampin,NSC 143416,Rifampicin AF/AP SMILES: CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)c(\C=N\N5CCNCC5)c(O)c4c3C2=O

CAS 13292-45-0
Molecular Weight (g/mol) 808.91
SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C)[C@@H]1C)\C)c(\C=N\N5CCNCC5)c(O)c4c3C2=O
Synonym N-Demethylrifampicin,Rifamycin, 3-[(1-piperazinylimino)methyl]-,2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan-1,11(2H)-dione, 5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-(N-1-piperazinylformimidoyl)-, 21-acetate (7CI,8CI),2,7-(Epoxypentadeca[1,11,13]trienimino)naphtho[2,1-b]furan, rifamycin deriv.,3-[(1-Piperazinylimino)methyl]rifamycin,3-Piperazinoiminomethyl rifamycin SV,4-N-Demethylrifampicin,AF/AP,Demethylrifampicin,N-Demethyl rifampicin,N-Desmethylrifampicin,N-Demethylrifampin,NSC 143416,Rifampicin AF/AP
Molecular Formula C42 H56 N4 O12
6

N-Desmethyl Doxycycline, TRC

CAS: 86271-83-2 Molecular Formula: C21H22N2O8 Molecular Weight (g/mol): 430.41 Synonym: [4S-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha)]-1,4,4a,5,5a,6,11,12a-Octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-4-(methylamino)-1,11-dioxo-2-naphthacenecarboxamide SMILES: CN[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@@H](C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N

CAS 86271-83-2
Molecular Weight (g/mol) 430.41
SMILES CN[C@H]1[C@@H]2[C@@H](O)[C@@H]3[C@@H](C)c4cccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N
Synonym [4S-(4alpha,4aalpha,5alpha,5aalpha,6alpha,12aalpha)]-1,4,4a,5,5a,6,11,12a-Octahydro-3,5,10,12,12a-pentahydroxy-6-methyl-4-(methylamino)-1,11-dioxo-2-naphthacenecarboxamide
Molecular Formula C21H22N2O8
7

4-Methylumbelliferone, 97%

CAS: 90-33-5 Molecular Formula: C10H8O3 Molecular Weight (g/mol): 176.17 MDL Number: MFCD00006866 InChI Key: HSHNITRMYYLLCV-UHFFFAOYSA-N Synonym: 4-methylumbelliferone,hymecromone,7-hydroxy-4-methylcoumarin,imecromone,7-hydroxy-4-methyl-2h-chromen-2-one,cholestil,mendiaxon,4-methyl-7-hydroxycoumarin,beta-methylumbelliferone,bilcolic PubChem CID: 5280567 ChEBI: CHEBI:17224 IUPAC Name: 7-hydroxy-4-methylchromen-2-one SMILES: CC1=CC(=O)OC2=CC(O)=CC=C12

EDGE
PubChem CID 5280567
CAS 90-33-5
Molecular Weight (g/mol) 176.17
ChEBI CHEBI:17224
MDL Number MFCD00006866
SMILES CC1=CC(=O)OC2=CC(O)=CC=C12
Synonym 4-methylumbelliferone,hymecromone,7-hydroxy-4-methylcoumarin,imecromone,7-hydroxy-4-methyl-2h-chromen-2-one,cholestil,mendiaxon,4-methyl-7-hydroxycoumarin,beta-methylumbelliferone,bilcolic
IUPAC Name 7-hydroxy-4-methylchromen-2-one
InChI Key HSHNITRMYYLLCV-UHFFFAOYSA-N
Molecular Formula C10H8O3
8

Thermo Scientific Chemicals DL-2-Benzylserine, 97%

CAS: 4740-47-0 Molecular Formula: C10H13NO3 Molecular Weight (g/mol): 195.22 MDL Number: MFCD01863305 InChI Key: ZMNNAJIBOJDHAF-JTQLQIEISA-N Synonym: dl-2-benzylserine,2-amino-3-hydroxy-2-benzylpropanoic acid,alpha-benzyl-dl-serine PubChem CID: 7010088 IUPAC Name: (2S)-2-amino-2-benzyl-3-hydroxypropanoic acid SMILES: C1=CC=C(C=C1)CC(CO)(C(=O)O)N

PubChem CID 7010088
CAS 4740-47-0
Molecular Weight (g/mol) 195.22
MDL Number MFCD01863305
SMILES C1=CC=C(C=C1)CC(CO)(C(=O)O)N
Synonym dl-2-benzylserine,2-amino-3-hydroxy-2-benzylpropanoic acid,alpha-benzyl-dl-serine
IUPAC Name (2S)-2-amino-2-benzyl-3-hydroxypropanoic acid
InChI Key ZMNNAJIBOJDHAF-JTQLQIEISA-N
Molecular Formula C10H13NO3
9

1,3-Diphenylacetone, 98+%

CAS: 102-04-5 Molecular Formula: C15H14O Molecular Weight (g/mol): 210.28 MDL Number: MFCD00004795 InChI Key: YFKBXYGUSOXJGS-UHFFFAOYSA-N Synonym: 1,3-diphenylacetone,dibenzyl ketone,1,3-diphenyl-2-propanone,benzyl ketone,2-propanone, 1,3-diphenyl,1,3-diphenylpropanone,alpha,alpha'-diphenylacetone,1,3-diphenyl-propan-2-one,unii-9y07g5udkq,fema no. 2397 PubChem CID: 7593 IUPAC Name: 1,3-diphenylpropan-2-one SMILES: O=C(CC1=CC=CC=C1)CC1=CC=CC=C1

PubChem CID 7593
CAS 102-04-5
Molecular Weight (g/mol) 210.28
MDL Number MFCD00004795
SMILES O=C(CC1=CC=CC=C1)CC1=CC=CC=C1
Synonym 1,3-diphenylacetone,dibenzyl ketone,1,3-diphenyl-2-propanone,benzyl ketone,2-propanone, 1,3-diphenyl,1,3-diphenylpropanone,alpha,alpha'-diphenylacetone,1,3-diphenyl-propan-2-one,unii-9y07g5udkq,fema no. 2397
IUPAC Name 1,3-diphenylpropan-2-one
InChI Key YFKBXYGUSOXJGS-UHFFFAOYSA-N
Molecular Formula C15H14O
10

1,3-Diphenylacetone, 99%

CAS: 102-04-5 Molecular Formula: C15H14O Molecular Weight (g/mol): 210.28 MDL Number: MFCD00004795 InChI Key: YFKBXYGUSOXJGS-UHFFFAOYSA-N Synonym: 1,3-diphenylacetone,dibenzyl ketone,1,3-diphenyl-2-propanone,benzyl ketone,2-propanone, 1,3-diphenyl,1,3-diphenylpropanone,alpha,alpha'-diphenylacetone,1,3-diphenyl-propan-2-one,unii-9y07g5udkq,fema no. 2397 PubChem CID: 7593 IUPAC Name: 1,3-diphenylpropan-2-one SMILES: O=C(CC1=CC=CC=C1)CC1=CC=CC=C1

PubChem CID 7593
CAS 102-04-5
Molecular Weight (g/mol) 210.28
MDL Number MFCD00004795
SMILES O=C(CC1=CC=CC=C1)CC1=CC=CC=C1
Synonym 1,3-diphenylacetone,dibenzyl ketone,1,3-diphenyl-2-propanone,benzyl ketone,2-propanone, 1,3-diphenyl,1,3-diphenylpropanone,alpha,alpha'-diphenylacetone,1,3-diphenyl-propan-2-one,unii-9y07g5udkq,fema no. 2397
IUPAC Name 1,3-diphenylpropan-2-one
InChI Key YFKBXYGUSOXJGS-UHFFFAOYSA-N
Molecular Formula C15H14O
11

Coniferyl alcohol, 98%

CAS: 458-35-5 Molecular Formula: C10H12O3 Molecular Weight (g/mol): 180.20 MDL Number: MFCD00002922 InChI Key: JMFRWRFFLBVWSI-NSCUHMNNSA-N Synonym: coniferyl alcohol,coniferol,coniferylalcohol,4-3-hydroxyprop-1-en-1-yl-2-methoxyphenol,gamma-hydroxyisoeugenol,trans-coniferyl alcohol,e-coniferyl alcohol,4-3-hydroxy-1-propenyl-2-methoxyphenol,3-4-hydroxy-3-methoxyphenyl-2-propen-1-ol,4-1e-3-hydroxyprop-1-en-1-yl-2-methoxyphenol PubChem CID: 1549095 ChEBI: CHEBI:17745 SMILES: COC1=CC(\C=C\CO)=CC=C1O

EDGE
PubChem CID 1549095
CAS 458-35-5
Molecular Weight (g/mol) 180.20
ChEBI CHEBI:17745
MDL Number MFCD00002922
SMILES COC1=CC(\C=C\CO)=CC=C1O
Synonym coniferyl alcohol,coniferol,coniferylalcohol,4-3-hydroxyprop-1-en-1-yl-2-methoxyphenol,gamma-hydroxyisoeugenol,trans-coniferyl alcohol,e-coniferyl alcohol,4-3-hydroxy-1-propenyl-2-methoxyphenol,3-4-hydroxy-3-methoxyphenyl-2-propen-1-ol,4-1e-3-hydroxyprop-1-en-1-yl-2-methoxyphenol
InChI Key JMFRWRFFLBVWSI-NSCUHMNNSA-N
Molecular Formula C10H12O3
12

trans-Cinnamaldehyde, 98+%

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
13

(R)-3-(Boc-amino)-3-phenylpropionic acid, 95%, Thermo Scientific Chemicals

CAS: 161024-80-2 Molecular Formula: C14H19NO4 Molecular Weight (g/mol): 265.309 MDL Number: MFCD01320859 InChI Key: JTNQFJPZRTURSI-LLVKDONJSA-N Synonym: r-n-boc-3-amino-3-phenylpropanoic acid,r-3-tert-butoxycarbonyl amino-3-phenylpropanoic acid,boc-r-3-amino-3-phenylpropionic acid,boc-beta-phe-oh,r-3-boc-amino-3-phenylpropionic acid,r-3-boc-amino-3-phenylpropanoic acid,boc-r-phenylalanine,3r-3-tert-butoxycarbonyl amino-3-phenylpropanoic acid,r-3-tert-butoxycarbonylamino-3-phenyl-propionic acid PubChem CID: 7009108 IUPAC Name: (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=CC=C1

PubChem CID 7009108
CAS 161024-80-2
Molecular Weight (g/mol) 265.309
MDL Number MFCD01320859
SMILES CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=CC=C1
Synonym r-n-boc-3-amino-3-phenylpropanoic acid,r-3-tert-butoxycarbonyl amino-3-phenylpropanoic acid,boc-r-3-amino-3-phenylpropionic acid,boc-beta-phe-oh,r-3-boc-amino-3-phenylpropionic acid,r-3-boc-amino-3-phenylpropanoic acid,boc-r-phenylalanine,3r-3-tert-butoxycarbonyl amino-3-phenylpropanoic acid,r-3-tert-butoxycarbonylamino-3-phenyl-propionic acid
IUPAC Name (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
InChI Key JTNQFJPZRTURSI-LLVKDONJSA-N
Molecular Formula C14H19NO4
14

(S)-3-(Boc-amino)-3-phenylpropionic acid, 95%

CAS: 103365-47-5 Molecular Formula: C14H19NO4 Molecular Weight (g/mol): 265.309 MDL Number: MFCD01860892 InChI Key: JTNQFJPZRTURSI-NSHDSACASA-N Synonym: boc-s-3-amino-3-phenylpropionic acid,s-3-tert-butoxycarbonyl amino-3-phenylpropanoic acid,s-3-n-boc-amino-beta-phenylalanine,s-n-boc-3-amino-3-phenylpropanoic acid,boc-d-beta-phe-oh,boc-d-beta-phenylalanine,s-boc-beta3-phenylalanine,boc-s-phenylalanine,3s-3-tert-butoxycarbonyl amino-3-phenylpropanoic acid,s-3-boc-amino-3-phenylpropionic acid PubChem CID: 2734490 IUPAC Name: (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid SMILES: CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=CC=C1

PubChem CID 2734490
CAS 103365-47-5
Molecular Weight (g/mol) 265.309
MDL Number MFCD01860892
SMILES CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=CC=C1
Synonym boc-s-3-amino-3-phenylpropionic acid,s-3-tert-butoxycarbonyl amino-3-phenylpropanoic acid,s-3-n-boc-amino-beta-phenylalanine,s-n-boc-3-amino-3-phenylpropanoic acid,boc-d-beta-phe-oh,boc-d-beta-phenylalanine,s-boc-beta3-phenylalanine,boc-s-phenylalanine,3s-3-tert-butoxycarbonyl amino-3-phenylpropanoic acid,s-3-boc-amino-3-phenylpropionic acid
IUPAC Name (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
InChI Key JTNQFJPZRTURSI-NSHDSACASA-N
Molecular Formula C14H19NO4