(Q83003143)

English

Vanoxonin

chemical compound

In more languages

Statements

type of chemical entity

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chemical compound

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427.15907938 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₁₈H₂₅N₃O₉

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canonical SMILES

CC(=O)N(O)CCCC(NC(=O)C(NC(=O)c1cccc(O)c1O)C(C)O)C(=O)O

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isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)O)NC(=O)C1=C(C(=CC=C1)O)O)O

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Saccharopolyspora hirsuta

2 references

Vanoxonin, a new inhibitor of thymidylate synthetase

Vanoxonin, a new inhibitor of thymidylate synthetase. II. Structure determination and total synthesis

Identifiers

InChI=1S/C18H25N3O9/c1-9(22)14(20-16(26)11-5-3-7-13(24)15(11)25)17(27)19-12(18(28)29)6-4-8-21(30)10(2)23/h3,5,7,9,12,14,22,24-25,30H,4,6,8H2,1-2H3,(H,19,27)(H,20,26)(H,28,29)/t9-,12+,14+/m1/s1

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KCWDMHXDGAWLOA-LQJRIPTKSA-N

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CAS Registry Number

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1 reference

matched by identifier from

KCWDMHXDGAWLOA-LQJRIPTKSA-N

mapping relation type

1 reference

matched by identifier from

International Chemical Identifier

InChI=1S/C18H25N3O9/c1-9(22)14(20-16(26)11-5-3-7-13(24)15(11)25)17(27)19-12(18(28)29)6-4-8-21(30)10(2)23/h3,5,7,9,12,14,22,24-25,30H,4,6,8H2,1-2H3,(H,19,27)(H,20,26)(H,28,29)/t9-,12+,14+/m1/s1

UniChem compound ID

1 reference

DSSTox substance ID

DTXSID201007192

1 reference

matched by identifier from

KCWDMHXDGAWLOA-LQJRIPTKSA-N

DSSTOX compound identifier

DTXCID401434050

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Natural Product Atlas ID

2 references

based on heuristic

inferred from InChIKey

matched by identifier from

KCWDMHXDGAWLOA-LQJRIPTKSA-N

Probes And Drugs ID

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