Structure Database (LMSD)
Common Name
sinapoyl-CoA
Systematic Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms
- [(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acroyl]-CoA
LM ID
LMFA07050368
Formula
Exact Mass
Calculate m/z
973.173129
Sum Composition
Status
Curated
3D model of sinapoyl-CoA
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Reactions
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Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
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String Representations
InChiKey (Click to copy)
RBFUWESMWRUGFY-GSNIOFLCSA-N
InChi (Click to copy)
InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t20-,25-,26-,27+,31-/m1/s1
SMILES (Click to copy)
[C@@H]1([C@H](O)[C@H](OP(=O)(O)O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)([C@@H](O)C(=O)NCCC(=O)NCCSC(/C=C/C2C=C(OC)C(O)=C(OC)C=2)=O)C)O1)N1C=NC2C(N)=NC=NC1=2
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
63
Rings
4
Aromatic Rings
3
Rotatable Bonds
24
Van der Waals Molecular Volume
781.78
Topological Polar Surface Area
404.39
Hydrogen Bond Donors
10
Hydrogen Bond Acceptors
24
logP
3.35
Molar Refractivity
221.29
Admin
Created at
-
Updated at
25th Apr 2022