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16-EPIVELLOSIMINE BioCyc 61-54-1 CAS C2H4O2 Acetic acid 60.02113 67-56-1 CAS 3702 TAXONOMY 887 PubChem-compound 3-OH-BENZYL-ALCOHOL BioCyc CL:0000000 CELL TYPE ONTOLOGY 937 ChemSpider C00033 KEGG Compound 19351-63-4 CAS C00398 KEGG Compound SMILES NCCC1=CNC2=CC=CC=C12 23944-24-3 CAS Water 64-19-7 CAS SMILES O CHEBI:7621 ChEBI Q8S8S9 UniProt C17H24O10 (-)-Secologanin 388.13693 C21H22N2O3 Polyneuridine aldehyde 350.16306 C27H34N2O9 3-alpha(S)-Strictosidine 530.22644 C21H26N2O3 17-O-Acetylnorajmaline 354.19434 C19H20N2O 16-Epivellosimine 292.15756 CHEBI:16425 ChEBI 1118 ChemSpider C19H24N2O2 Norajmaline 312.18378 CH4O Methanol 32.026215 161336 PubChem-compound 1.0 HMDB0000303 HMDB HMDB0001875 HMDB 20824-29-7 CAS 9510274 ChemSpider Cell 16-Epivellosimine 4.3.3.2 false 4.3.3.2 (-)-Secologanin + Tryptamine → 3-alpha(S)-Strictosidine + Water LEFT_TO_RIGHT 3.1.1.- false 3.1.1.- Polyneuridine aldehyde + Water → 16-Epivellosimine + Carbon dioxide + Methanol LEFT_TO_RIGHT Polyneuridine aldehyde 1150 PubChem-compound 3.1.1.- false 3.1.1.- 17-O-Acetylnorajmaline + Water → Acetic acid + Norajmaline LEFT_TO_RIGHT Methylesterase 1 GDSL esterase/lipase At1g28600 Protein STRICTOSIDINE SYNTHASE-LIKE 12 (-)-Secologanin SubPathwayOutput SMILES CC(O)=O 5459873 PubChem-compound 7732-18-5 CAS Methanol 141670 ChemSpider 1.0 PW064429 PathWhiz SMILES CO 274 ChemSpider SubPathwayInteraction57029 SubPathwayReaction SubPathway57029Reaction 1.0 PW015068 PathWhiz 13116072 ChemSpider Water 391636 ChemSpider SMILES [H][C@@]12NC3=C(C=CC=C3)[C@]11C[C@H]3C([C@H]1OC(C)=O)[C@H]1C[C@]2([H])N3[C@H](O)[C@H]1CC SMILES [H][C@]12[C@@H](O)[C@@]34C[C@@H]1N1[C@H](O)[C@@H](CC)[C@@H]2C[C@@]1([H])[C@]3([H])NC1=C4C=CC=C1 CHEBI:16765 ChEBI SMILES COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O SMILES [H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OC)NCCC2=C1NC1=C2C=CC=C1 SMILES [H]\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@](C=O)(C(=O)OC)[C@]2([H])CC1=C3NC2=CC=CC=C12 SMILES [H]C(=O)[C@]1([H])[C@@H]2CC3=C(NC4=C3C=CC=C4)[C@]3([H])C[C@H]1\C(CN23)=C/C CHEBI:16526 ChEBI http://identifiers.org/smpdb/SMP14204 SMPDB Methylesterase 1 C11633 KEGG Compound 443415 PubChem-compound BiologicalState293 Arabidopsis thaliana, Cell BiologicalState294 Arabidopsis thaliana, Cell, Extracellular Space 88199-28-4 CAS POLYNEURIDINE-ALDEHYDE BioCyc HMDB0000042 HMDB 17-O-ACETYLNORAJMALINE BioCyc CID 443416 PubChem-compound 962 PubChem-compound CHEBI:15366 ChEBI Norajmaline ReactionCatalysis98518 ACTIVATION ReactionCatalysis98519 ACTIVATION ReactionCatalysis98517 ACTIVATION C11809 KEGG Compound CHEBI:17384 ChEBI CO2 Carbon dioxide 43.98983 Protein STRICTOSIDINE SYNTHASE-LIKE 12 BiologicalState227 Arabidopsis thaliana, Cell, Plant-Type Vacuole C03470 KEGG Compound 26333221 ChemSpider 1.0 1.0 STRICTOSIDINE BioCyc 124-38-9 CAS 171 ChemSpider HMDB0002111 HMDB P94111 UniProt CHEBI:15377 ChEBI CHEBI:17559 ChEBI GDSL esterase/lipase At1g28600 C00001 KEGG Compound CHEBI:17790 ChEBI 1.0 141721 ChemSpider C01852 KEGG Compound CHEBI:18002 ChEBI 1.0 C11810 KEGG Compound 280 PubChem-compound C10H12N2 Tryptamine 160.10005 Tryptamine C00011 KEGG Compound SMILES O=C=O C00132 KEGG Compound CPD-4241 BioCyc Extracellular Space 1.0 Acetic acid H2O Water 18.010565 Plant-Type Vacuole http://identifiers.org/smpdb/SMP63467 SMPDB 1.0 Q94F40 UniProt TRYPTAMINE BioCyc 1.0 CHEBI:16829 ChEBI SECOLOGANIN-CPD BioCyc 1.0 80202-83-1 CAS 11335328 PubChem-compound Carbon dioxide HMDB0001967 HMDB 17-O-Acetylnorajmaline 161276 PubChem-compound Water 1.0 176 PubChem-compound 864 ChemSpider GO:0000325 GENE ONTOLOGY GO:0005615 GENE ONTOLOGY ACET BioCyc 3-alpha(S)-Strictosidine Monoterpenoid Biosynthesis SubPathway Indole Alkaloid Biosynthesis (-)-Secologanin 2520-44-7 CAS C11632 KEGG Compound 1.0 Methylesterase 1 Protein STRICTOSIDINE SYNTHASE-LIKE 12 GDSL esterase/lipase At1g28600 (-)-Secologanin Polyneuridine aldehyde H 2 O 16- Epivellosimine CO 2 Methanol Tryptamine 3-alpha(S)- Strictosidine H 2 O 17-O- Acetylnorajmaline H 2 O Norajmaline Acetic acid Monoterpenoid Biosynthesis Vacuole Intracellular Extracellular
16-EPIVELLOSIMINE BioCyc 61-54-1 CAS C2H4O2 Acetic acid 60.02113 67-56-1 CAS 3702 TAXONOMY 887 PubChem-compound 3-OH-BENZYL-ALCOHOL BioCyc CL:0000000 CELL TYPE ONTOLOGY 937 ChemSpider C00033 KEGG Compound 19351-63-4 CAS C00398 KEGG Compound SMILES NCCC1=CNC2=CC=CC=C12 23944-24-3 CAS Water 64-19-7 CAS SMILES O CHEBI:7621 ChEBI Q8S8S9 UniProt C17H24O10 (-)-Secologanin 388.13693 C21H22N2O3 Polyneuridine aldehyde 350.16306 C27H34N2O9 3-alpha(S)-Strictosidine 530.22644 C21H26N2O3 17-O-Acetylnorajmaline 354.19434 C19H20N2O 16-Epivellosimine 292.15756 CHEBI:16425 ChEBI 1118 ChemSpider C19H24N2O2 Norajmaline 312.18378 CH4O Methanol 32.026215 161336 PubChem-compound 1.0 HMDB0000303 HMDB HMDB0001875 HMDB 20824-29-7 CAS 9510274 ChemSpider Cell 16-Epivellosimine 4.3.3.2 false 4.3.3.2 (-)-Secologanin + Tryptamine → 3-alpha(S)-Strictosidine + Water LEFT_TO_RIGHT 3.1.1.- false 3.1.1.- Polyneuridine aldehyde + Water → 16-Epivellosimine + Carbon dioxide + Methanol LEFT_TO_RIGHT Polyneuridine aldehyde 1150 PubChem-compound 3.1.1.- false 3.1.1.- 17-O-Acetylnorajmaline + Water → Acetic acid + Norajmaline LEFT_TO_RIGHT Methylesterase 1 GDSL esterase/lipase At1g28600 Protein STRICTOSIDINE SYNTHASE-LIKE 12 (-)-Secologanin SubPathwayOutput SMILES CC(O)=O 5459873 PubChem-compound 7732-18-5 CAS Methanol 141670 ChemSpider 1.0 PW064429 PathWhiz SMILES CO 274 ChemSpider SubPathwayInteraction57029 SubPathwayReaction SubPathway57029Reaction 1.0 PW015068 PathWhiz 13116072 ChemSpider Water 391636 ChemSpider SMILES [H][C@@]12NC3=C(C=CC=C3)[C@]11C[C@H]3C([C@H]1OC(C)=O)[C@H]1C[C@]2([H])N3[C@H](O)[C@H]1CC SMILES [H][C@]12[C@@H](O)[C@@]34C[C@@H]1N1[C@H](O)[C@@H](CC)[C@@H]2C[C@@]1([H])[C@]3([H])NC1=C4C=CC=C1 CHEBI:16765 ChEBI SMILES COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O SMILES [H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C2C(=O)OC)NCCC2=C1NC1=C2C=CC=C1 SMILES [H]\C(C)=C1/CN2[C@@]3([H])C[C@]1([H])[C@@](C=O)(C(=O)OC)[C@]2([H])CC1=C3NC2=CC=CC=C12 SMILES [H]C(=O)[C@]1([H])[C@@H]2CC3=C(NC4=C3C=CC=C4)[C@]3([H])C[C@H]1\C(CN23)=C/C CHEBI:16526 ChEBI http://identifiers.org/smpdb/SMP14204 SMPDB Methylesterase 1 C11633 KEGG Compound 443415 PubChem-compound BiologicalState293 Arabidopsis thaliana, Cell BiologicalState294 Arabidopsis thaliana, Cell, Extracellular Space 88199-28-4 CAS POLYNEURIDINE-ALDEHYDE BioCyc HMDB0000042 HMDB 17-O-ACETYLNORAJMALINE BioCyc CID 443416 PubChem-compound 962 PubChem-compound CHEBI:15366 ChEBI Norajmaline ReactionCatalysis98518 ACTIVATION ReactionCatalysis98519 ACTIVATION ReactionCatalysis98517 ACTIVATION C11809 KEGG Compound CHEBI:17384 ChEBI CO2 Carbon dioxide 43.98983 Protein STRICTOSIDINE SYNTHASE-LIKE 12 BiologicalState227 Arabidopsis thaliana, Cell, Plant-Type Vacuole C03470 KEGG Compound 26333221 ChemSpider 1.0 1.0 STRICTOSIDINE BioCyc 124-38-9 CAS 171 ChemSpider HMDB0002111 HMDB P94111 UniProt CHEBI:15377 ChEBI CHEBI:17559 ChEBI GDSL esterase/lipase At1g28600 C00001 KEGG Compound CHEBI:17790 ChEBI 1.0 141721 ChemSpider C01852 KEGG Compound CHEBI:18002 ChEBI 1.0 C11810 KEGG Compound 280 PubChem-compound C10H12N2 Tryptamine 160.10005 Tryptamine C00011 KEGG Compound SMILES O=C=O C00132 KEGG Compound CPD-4241 BioCyc Extracellular Space 1.0 Acetic acid H2O Water 18.010565 Plant-Type Vacuole http://identifiers.org/smpdb/SMP63467 SMPDB 1.0 Q94F40 UniProt TRYPTAMINE BioCyc 1.0 CHEBI:16829 ChEBI SECOLOGANIN-CPD BioCyc 1.0 80202-83-1 CAS 11335328 PubChem-compound Carbon dioxide HMDB0001967 HMDB 17-O-Acetylnorajmaline 161276 PubChem-compound Water 1.0 176 PubChem-compound 864 ChemSpider GO:0000325 GENE ONTOLOGY GO:0005615 GENE ONTOLOGY ACET BioCyc 3-alpha(S)-Strictosidine Monoterpenoid Biosynthesis SubPathway Indole Alkaloid Biosynthesis (-)-Secologanin 2520-44-7 CAS C11632 KEGG Compound 1.0 Vacuole MES1 SSL12 At1g28600 (-)-Secologanin Polyneuridine aldehyde Water 16- Epivellosimine Carbon dioxide Methanol Tryptamine 3-alpha(S)- Strictosidine Water 17-O- Acetylnorajmaline Water Norajmaline Acetic acid Monoterpenoid Biosynthesis