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ebi-chebi / ChEBI

Chemical Entities of Biological Interest (ChEBI) is a freely available dictionary of molecular entities focused on ‘small’ chemical compounds.
https://www.ebi.ac.uk/chebi
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more small molecules for rice metabolism #2681

Closed muthuvenkat closed 8 years ago

muthuvenkat commented 11 years ago

New small molecules for rice metabolism in collaboration with Gramene:

1-deoxy-capsidiol SMILES: C1(CC2(=CCC(CC(C(C1O)C)2C)C(C)=C)) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND&object=CPD-4662

3-deoxy-capsidiol SMILES: C1(C(C2(=CCC(CC(C(C1)C)2C)C(C)=C))O) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND&object=CPD-4663

7,2'-dihydroxy-4'-methoxy-isoflavanol SMILES: c1(c(ccc2(c1OCC(C2(O)[H])([H])c3(ccc(cc3O)OC)))O) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND&object=CPD-3441

7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 1 SMILES: c1(c(ccc2(c1OCC(C2(O+[H])[H])([H])c3(ccc(cc3O)OC)))O) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND&object=CPD-4281

7,2'-dihydroxy-4'-methoxy-isoflavanol carbocation intermediate 2 SMILES: c1(c(ccc2(c1OCC([C+]2[H])([H])c3(ccc(cc3O[H])OC)))O) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND&object=CPD-4283

7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-1 SMILES: c1(c(ccc2(c1OCC(C2(O([H])[H+])[H])([H])c3(ccc(cc3O)OC)))O[H]) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND&object=CPD-4284

7,2'-dihydroxy-4'-methoxy-isoflavanol-quinonemethide-intermediate-2 SMILES: C1(C(C=CC2(C=1OCC(C=2[H])([H])c3(ccc(cc3O[H])OC)))=O[H+]) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND&object=CPD-4285

ent-cassa-12,15-diene-3alpha-ol-11-keto SMILES: C3(C2(C)(C([H])(CCC1(C(C(=CC(C12)=O)C=C)C)[H])C(C)(C)C(O)C3)) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND-IN-PATHWAY&object=CPD4KF-186

ent-cassa-12,15-diene-3alpha-ol SMILES: C1(CC(C(C2(C1(C3(C([H])(CC2)C(C)C(C=C)=CC3))C)[H])(C)C)O) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND-IN-PATHWAY&object=CPD4KF-185

ent-cassa-12,15-diene-2,3alpha-ol-11-keto SMILES: C1(C(C(C(C2(C1(C3(C([H])(CC2)C(C)C(C=C)=CC(=O)3))C)[H])(C)C)O)O) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND-IN-PATHWAY&object=CPD4KF-195

phytocassane A SMILES: C1(C(O)C(C(C2(C1(C3(C(CC2)(C(C(=CC3=O)C=C)C)[H])[H])C)[H])(C)C)=O) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND-IN-PATHWAY&object=CPD4KF-33

phytocassane B SMILES: C3(C2(C)(C([H])(CCC1([H])(C([H])(C(=O)C=C(C(C)1)C=C)2))C(C)(C)C(O)C3O))O http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND-IN-PATHWAY&object=CPD4KF-34

phytocassane C SMILES: C1(O)(CC(C(C2(C1(C3(C(CC2)(C(C(=CC3=O)C=C)C)[H])[H])C)[H])(C)C)O) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND-IN-PATHWAY&object=CPD4KF-35

phytocassane D SMILES: C1(C(=O)C(C(C2(C1(C3(C(CC2)(C(C(=CC3=O)C=C)C)[H])[H])C)[H])(C)C)O) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND-IN-PATHWAY&object=CPD4KF-36

phytocassane E SMILES: C3(O)(C2(C)(C([H])(CCC1([H])(C([H])(C(=O)C=C(C(C)1)C=C)2))C(C)(C)C(=O)C3)) http://pathway.gramene.org/RICE/NEW-IMAGE?type=COMPOUND-IN-PATHWAY&object=CPD4KF-32

Thanks.

Peter

Reported by: deustp01

muthuvenkat commented 11 years ago

Original comment by: stevet7

muthuvenkat commented 11 years ago

Hi Peter,

The following will be visible to you after the April release of CHEBI, scheduled for the 2nd,

1-deoxycapsidiol (CHEBI:72638) 3-deoxycapsidiol (CHEBI:72642) (3R,4R)-7,2'-dihydroxy-4'-methoxyisoflavanol (CHEBI:72646) 7,2'-dihydroxy-4'-methoxyisoflavanol 4-oxonium cation (CHEBI:72648) 7,2'-dihydroxy-4'-methoxyisoflavan-4-ylium cation (CHEBI:72652), With this entry I have omitted the molecule of water that has been eliminated from the main molecule as this is not considered to be part of the entity (it will disappear into the medium) 7,2'-dihydroxy-4'-methoxyisoflavan quinonemethide (CHEBI:72655), water and proton omitted. The one listed as 'quinonemethide intermediate 2' is actually identical to CHEBI:71335 if the stray proton is omitted. 11-oxo-ent-cassa-12,15-dien-3α-ol (CHEBI:72658) ent-cassa-12,15-dien-3α-ol (CHEBI:72660) 11-oxo-ent-cassa-12,15-dien-2α,3α-diol (CHEBI:72661) (+)-phytocassane A (CHEBI:72664) (+)-phytocassane B (CHEBI:72666) (+)-phytocassane C (CHEBI:72668) (+)-phytocassane D (CHEBI:72669) (+)-phytocassane E (CHEBI:72675)

Kind regards, Steve

Original comment by: stevet7

muthuvenkat commented 11 years ago

Original comment by: stevet7