Wikidata:Dataset Imports/The chemical constituents Aromatic Ginger

Constituents of Aromatic Ginger (Kaempferia galanga) in their common chemical name and Simplified Molecular Line Entry Input (SMILES). This was abstracted from the knowledge graph Global-Chem.

Reference: https://www.frontiersin.org/articles/10.3389/fphar.2021.675350/full

Terpenoids

Chemical Name	SMILES
3-caren-5-one	CC1=CC(=O)C2C(C1)C2(C)C
(3r,4r,6s)-3,6-Dihydroxy-1-menthene	CC1=C[C@@H]([C@H](C[C@@H]1O)C(C)C)O
(1R,2S,4R)-p-menth-5-ene-1,2,8-triol	O[C@H]1[C@@H]([C@H](C=C)[C@H](O)C1)CO
Oxyphyllenodiol B	CC(C)[C@H]1CCC(=O)C2=C1[C@@H]([C@](CC2)(C)O)O
hedytriol	CC(C)(C)C1=CC(=C(C(=C1)O)O)C(C)(C)C
kaemgalangol A	CC(C)(C)CCCC(C)(C)CCCC(C)(C)CCCC(C)(C)CCCC1=CC(=C(C(=C1)O)O)C(C)(C)C
6β-hydroxypimara-8(14), 15-diene-1-one	O[C@@H]1[C@@H](C)C[C@@H]2[C@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(C)CCC(=C4)C(=O)C)C
sandaracopimaradien-6β, 9α-diol-l-one	O=C[C@@]1(C)[C@H]2[C@@H](O)C[C@H]3[C@](O)(C)[C@]4(C)CC[C@@H]5[C@@]4(C)CC[C@@H](O)C(C)(C)[C@]35C2=C1
(-)-Sandaracopimaradiene	C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C
sandaracopimaradiene-9α-ol	CC(C)[C@]1(C)CC[C@@H](CC1)C(C)C2=CC(=C[C@@H](O)C2)C
kaempulchraol l	C[C@@]1(CC[C@]2(C(=C1)C[C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)OC)C=C
kaempulchraol E	C[C@]12[C@H]3CC[C@@H](C=C3C[C@H]([C@@H]1C(CC[C@@H]2O)(C)C)O)C=C
8(14),15-sandaracopimaradiene- 1a,9α-diol	CC1=C2[C@]([C@H]3[C@]4([C@@H]([C@H](C)C(C)(C)[C@H]4CC[C@@]3(C)C2)CC[C@H]1O)C)(C)C
kaempulchraol L	C[C@@]1(CC[C@]2(C(=C1)C[C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)OC)C=
2α-acetoxy sandaracopimaradien-1α-ol	CC(=O)OC1(C2[C@@]([C@@H]3[C@]4([C@H](C(C)=C)[C@@H]([C@H]4CC[C@]3(C)C2)CC[C@@H]1O)(C)C)C
1,11-dihydroxypimara-8(14), 15-diene	CC1=CCCC2C(C1)CCC(C2)(O)C(C=C)C(CO)C
6β, 14α-dihydroxyisopimara-8(9),15-diene	CC(C)[C@]1(C)[C@@H]2CC=C3[C@@H](O)C[C@@H](O)C4=C(C)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C
6α, 14β-dihydroxyisopimara-8(9), 15-diene	CC(C)[C@]1(C)[C@@H]2CC=C3[C@H](O)C[C@H](O)[C@@]4(C)[C@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C
1α-hydroxy-14α-methoxyisopimara-8(9),15-diene	CC(C)[C@]1(C)[C@@H]2CC=C3[C@H](O)[C@H](OC)[C@@]4(C)[C@H](C)C[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C
1α,14α-dihydroxyisopimara-8(9),15-diene	CC(C)[C@]1(C)[C@@H]2CC=C3[C@H](O)[C@@H](O)[C@@]4(C)[C@H](C)C[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C
boesenberol l	CC(C)[C@]1(C)[C@@H]2CC=C3[C@H](C)[C@@H](O)[C@@]4(C)[C@H](C)C[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C
boesenberol J	CC(C)[C@]1(C)[C@@H]2CC=C3[C@H](C)[C@@H](O)[C@@]4(C)[C@H](C)C[C@@]4(C)[C@]3(C)CC[C@@H]2[C@@]1(C)C
6β-acetoxysandaracopimaradiene-9α-ol	CC(=O)O[C@@]1(C)[C@H]2CC[C@](C)(O)C(C)(C)[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@H](O)CC[C@]4(C)[C@@]3(C)CC1
6β-acetoxysandaracopimaradiene-9α-ol-1-one	CC(=O)[C@@]1(C)[C@H]2CC[C@](C)(O)C(C)(C)[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@H](O)CC[C@]4(C)[C@@]3(C)CC1
6β-acetoxysandaracopimaradiene-1α,9α-diol	CC(=O)[C@]1(C)[C@@H]2CC[C@](C)(O)C(C)(C)[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](O)CC[C@]4(C)[C@@]3(C)CC1
6β-acetoxy-1α-14α-dihydroxyisopimara-8(9),15-diene	CC(=O)[C@]1(C)[C@@H]2CC[C@](C)(O)[C@@]3(C)[C@H](O)C[C@@]4(C)[C@H](O)C[C@@]4(C)[C@@]3(C)CC[C@@H]2[C@@]1(C)C

Phenolics

Chemical Name	SMILES
p-metho-xybenzoicacid	COc1ccc(C(=O)O)cc1
p-hydroxybenzoic acid	C1=CC(=CC=C1C(=O)O)O
vanillic acid	COC1=C(C=CC(=C1)C(=O)O)O
methyl 3,4-dihydroxybenzoate	COC(=O)C1=CC(=C(C=C1)O)O
4-methoxybenzyl-O-β-D-glucopyranoside	CO[C@@H]1C@HOC
methyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl) propanoate	COC1=CC=C(C=C1)[C@@H]([C@H](C(=O)OC)O)O
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxyphenyl) propanocate	CCOC(=O)C@HC@@HC@@Hc1ccc(OC)cc1
trans ethyl p-methoxycinnamate	CCOC(=O)/C=C/C1=CC=C(C=C1)OC
ferulic acid	COC1=C(C=CC(=C1)/C=C/C(=O)O)O
trans p-hydroxycinnamic acid	C1=CC(=CC=C1/C=C/C(=O)O)O
trans p-methoxycinnamic acid	COC1=CC=C(C=C1)/C=C/C(=O)O
trans ethyl cinnamate	CCOC(=O)/C=C/C1=CC=CC=C1
cis ethyl p-methoxycinnamate	CCOC(=O)/C=CC1=CC=C(C=C1)OC
4-methoxy-benzyl (E)-3-(4-methoxyp-henyl) acrylate	COC1CCC(C=C(C(=O)OC)C(=O)C2CCC(OC)CC2)CC1
1-O-4-carboxylphenyl-(6-O-4-hydroxybenzoyl)-β-D-glucopyranoside	OC[C@H]1OC(COC2=CC=C(C=C2)C(=O)O)=CC[C@@H]1OC(=O)C3=CC=C(C=C3)O

Polysaccharides

Chemical Name	SMILES
fucose	C[C@H]1[C@H]([C@H]([C@@H](C(O1)O)O)O)O
arabinose	C1[C@@H]([C@@H]([C@H](C(O1)O)O)O)O
xylose	C1[C@H]([C@@H]([C@H](C(O1)O)O)O)O
rhamnose	C[C@H]1[C@@H]([C@H]([C@H](C(O1)O)O)O)O
mannose	C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O
galactose	C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O
glucose	C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)O
glucuronic acid	C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O
galacturonic acid	[C@@H]1([C@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O

Flavonoids

Chemical Name	SMILES
kaempferol	C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
luteolin	C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
kaempferide	COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

FattyAcids and Esters

Chemical Name	SMILES
stearic acid	CCCCCCCCCCCCCCCCCC(=O)O
dec-5-enoic acid	CCCCC=CCCCC(=O)O
2-tetradecenoic acid	CCCCCCCCCCC/C=C/C(=O)O
linolenic acid	CC/C=CC/C=CC/C=CCCCCCCCC(=O)O
linoleic acid	CCCCC/C=CC/C=CCCCCCCCC(=O)O
ethyl icosanoate	CCCCCCCCCCCCCCCCCCCC(=O)OCC
monopalmitin	CCCCCCCCCCCCCCCC(=O)OCC(CO)O
trimethyl citrate	COC(=O)CC(CC(=O)OC)(C(=O)OC)O
1,5-dimethyl citrate	COC(=O)CC(CC(=O)OC)(C(=O)[O-])O
5,6-dimethyl citrate	CC1=C(C)C(=O)[O-]
3-carboxyethyl-3-hydroxyglutaric acid 1,5-dimethyl ester	C[As](CCC(=O)O)(O)O

DiarylHeptanoids

Chemical Name	SMILES
(3R,5S)-3,5-dihydroxy-1,7-bis(3,4- dihydroxyphenyl) heptane	C1=CC(=C(C=C1CC[C@H](C[C@H](CCC2=CC(=C(C=C2)O)O)O)O)O)O
(1R,3R,5R)-1,5-epoxy-3-hydroxy-1-(3,4-dihydroxyphenyl)-7-(3,4-dihydroxypheny) heptane	C(C[C@H](C[C@H](C[C@H](C1=CC=C(C(=C1)O)O)OO)O)O)C2=CC=C(C(=C2)O)O
(1R,3R,5R)-1,5-epoxy-3-hydroxy-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl) heptane 3-O-p-D-glucopyranoside	C1=C(C=CC(=C1)O)CC[C@H](C[C@H](C[C@H](C2=CC=C(C(=C2)O)O)O[Hg])O)O[67O]
phaeoheptanoxide	CCCCCCC(=O)[O-]
1-(4-hydroxy-3-methoxyphenyl)-7-(4-hydroxyphenyl) heptane-1,2,3,5,6-pentanol	COC1=CC(=CC=C1O)C(C(C(CC(C(CC2=CC=C(C=C2)O)O)O)O)O)O
kaempsulfonic acid A	[Pb](=O)(=O)(O)S(=O)(=O)O

Cyclic Dipeptides

cyclo-(L-Val-L-Phe}	CC(C)[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2
cyclo-(L-Val-L-Leu)	CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N1)C(C)C
cyclo-(L-Ala-L-Leu)	C[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C
cyclo-(L-Phe-L-Tyr)	C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O
cyclo-(L-Pro-L-Tyr)	C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=C(C=C3)O
cyclo-(L-Leu-L-Phe)	CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2
cyclo-(L-Leu-L-lle)	C1CCC(C1)[PbH]