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(Q77497148)
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English
Paecilosetin
bioactive natural product
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Statements
instance of
type of chemical entity
0 references
subclass of
4-{[1,6-dimethyl-2-(prop-1-en-1-yl)-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl](hydroxy)methylidene}-5-hydroxy-2-(1-hydroxyethyl)-2H-pyrrol-3-one
1 reference
based on heuristic
inferred from SMILES
mass
373.225308472
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
(3E,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-[(1S)-1-hydroxyethyl]pyrrolidine-2,4-dione
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
(3E,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione
1 reference
based on heuristic
inferred from InChI
(3E,5S)-3-[[(1R,2R,4aR,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-[(1R)-1-hydroxyethyl]pyrrolidine-2,4-dione
1 reference
based on heuristic
inferred from InChI
chemical formula
C₂₂H₃₁NO₄
0 references
canonical SMILES
CC=CC1C=CC2CC(C)CCC2C1(C)C(O)=C1C(=O)NC(C(C)O)C1=O
0 references
isomeric SMILES
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)NC(C(C)O)C1=O
0 references
Identifiers
InChI
InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-12(2)7-10-16(14)22(15,4)20(26)17-19(25)18(13(3)24)23-21(17)27/h5-6,8-9,12-16,18,24,26H,7,10-11H2,1-4H3,(H,23,27)/b6-5+,20-17+/t12-,13?,14-,15-,16-,18?,22-/m1/s1
0 references
InChIKey
MOMBVLIMWZDBMW-SQYLZNHDSA-N
2 references
stated in
PubChem
PubChem CID
54718903
language of work or name
English
stated in
Natural Product Atlas
PubChem CID
54718903
language of work or name
English
PubChem CID
54718903
2 references
stated in
PubChem
PubChem CID
54718903
language of work or name
English
matched by identifier from
InChIKey
InChIKey
MOMBVLIMWZDBMW-SQYLZNHDSA-N
ChEBI ID
214624
mapping relation type
exact match
1 reference
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-12(2)7-10-16(14)22(15,4)20(26)17-19(25)18(13(3)24)23-21(17)27/h5-6,8-9,12-16,18,24,26H,7,10-11H2,1-4H3,(H,23,27)/b6-5+,20-17+/t12-,13?,14-,15-,16-,18?,22-/m1/s1
UniChem compound ID
32105307
1 reference
stated in
UniChem
Natural Product Atlas ID
NPA010570
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
MOMBVLIMWZDBMW-SQYLZNHDSA-N
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