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(Q104403040)
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English
Simulanoquinoline
group of stereoisomers with the chemical formula C₃₇H₃₄N₂O₇
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Statements
instance of
group of stereoisomers
0 references
subclass of
benzo[c]phenanthridine alkaloid
1 reference
inferred from
benzo[c]phenanthridine alkaloid
mass
618.236601428
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₃₇H₃₄N₂O₇
0 references
canonical SMILES
O=C1C=2C=CC(OC2C=3C=CC=C(OC)C3N1C)(C)CC4C=5C(OC)=C(OC)C=CC5C6=CC=C7C=C8OCOC8=CC7=C6N4C
0 references
found in taxon
Zanthoxylum simulans
2 references
stated in
Chemical and bioactive constituents from Zanthoxylum simulans
stated in
Alkaloids from root bark of Zanthoxylum simulans
Identifiers
InChI
InChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3
0 references
InChIKey
NUVWARFQHKLGOS-UHFFFAOYSA-N
0 references
CAS Registry Number
155416-22-1
1 reference
stated in
CAS (formerly Chemical Abstracts Service)
retrieved
25 January 2022
PubChem CID
5321314
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
ChEBI ID
172774
mapping relation type
exact match
2 references
stated in
ChEBI release 2022-06-13
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C37H34N2O7/c1-37(15-14-24-34(46-37)23-8-7-9-27(41-4)33(23)39(3)36(24)40)18-26-31-21(12-13-28(42-5)35(31)43-6)22-11-10-20-16-29-30(45-19-44-29)17-25(20)32(22)38(26)2/h7-17,26H,18-19H2,1-6H3
UniChem compound ID
67766
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID201099642
1 reference
matched by identifier from
InChIKey
InChIKey
NUVWARFQHKLGOS-UHFFFAOYSA-N
Human Metabolome Database ID
HMDB0040379
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
NUVWARFQHKLGOS-UHFFFAOYSA-N
KNApSAcK ID
C00052409
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
NUVWARFQHKLGOS-UHFFFAOYSA-N
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